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 nid01216 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.080018 s Info: 3302.79 MB of memory in use based on /proc/self/stat Info: Configuration file is ppequil3.conf Info: Working in the current directory /work/users/tve045/TM31C_popc128_3 TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE equil2.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 100000 Info: STEPS PER CYCLE 8 Info: PERIODIC CELL BASIS 1 63.028 0 0 Info: PERIODIC CELL BASIS 2 0 66.011 0 Info: PERIODIC CELL BASIS 3 0 0 84.0253 Info: PERIODIC CELL CENTER 32.1805 44.0685 44.0365 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 1600 steps Info: FIRST LDB TIMESTEP 40 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: REMOVING PATCHES FROM PROCESSOR 0 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 310 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME equil3.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME equil3.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME equil3 Info: RESTART FILENAME equil3 Info: RESTART FREQUENCY 500 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: VDW FORCE SWITCHING ACTIVE Info: SWITCHING ON 11 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 1.008 Info: HYDROGEN GROUP CUTOFF 2.8 Info: PATCH DIMENSION 17.808 Info: ENERGY OUTPUT STEPS 500 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 500 Info: PRESSURE OUTPUT STEPS 500 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS APPLIED TO HYDROGENS Info: VELOCITY REASSIGNMENT FREQ 500 Info: VELOCITY REASSIGNMENT TEMP 310 Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1 BAR Info: OSCILLATION PERIOD IS 75 FS Info: DECAY TIME IS 25 FS Info: PISTON TEMPERATURE IS 310 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 0.000221775 -0.000140212 -9.97963e-05 Info: CELL FLUCTUATION IS ANISOTROPIC Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-05 Info: PME EWALD COEFFICIENT 0.226635 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 64 72 88 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 1396190752 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB equil2.coor Info: STRUCTURE FILE system.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS lib/par_all27_prot_lipid_c36.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 190 BONDS Info: 487 ANGLES Info: 635 DIHEDRAL Info: 47 IMPROPER Info: 6 CROSSTERM Info: 122 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Warning: Ignored 5077 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: 1.08325 Info: TIME FOR READING PDB FILE: 0.219238 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 36250 ATOMS Info: 29752 BONDS Info: 39025 ANGLES Info: 45442 DIHEDRALS Info: 323 IMPROPERS Info: 29 CROSSTERMS Info: 0 EXCLUSIONS Info: 29553 RIGID BONDS Info: 79197 DEGREES OF FREEDOM Info: 13076 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 13076 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 212744 amu Info: TOTAL CHARGE = 6.8564e-06 e Info: MASS DENSITY = 1.01055 g/cm^3 Info: ATOM DENSITY = 0.103693 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.5083 s, 3314.21 MB of memory in use Info: Startup phase 0 took 0.00059104 s, 3314.21 MB of memory in use Info: Startup phase 1 took 0.264626 s, 3323.71 MB of memory in use Info: Startup phase 2 took 0.000499964 s, 3323.71 MB of memory in use Info: Startup phase 3 took 0.000216961 s, 3323.71 MB of memory in use Info: PATCH GRID IS 7 (PERIODIC) BY 3 (PERIODIC) BY 4 (PERIODIC) Info: PATCH GRID IS 2-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY -0.00547757 -0.0463622 0.0224387 Info: LARGEST PATCH (42) HAS 474 ATOMS Info: Startup phase 4 took 0.0286441 s, 3330.71 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 0.00700498 s, 3330.71 MB of memory in use Info: Startup phase 6 took 0.00609088 s, 3330.71 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.011152 s, 3330.71 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 0.00485015 s, 3330.71 MB of memory in use Info: Startup phase 9 took 0.000494957 s, 3330.71 MB of memory in use Info: Startup phase 10 took 8.4877e-05 s, 3330.71 MB of memory in use Info: Finished startup at 1.83255 s, 3330.71 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. Info: useSync: 1 useProxySync: 0 PRESSURE: 0 167.144 -21.4529 63.5157 -21.4529 273.045 276.811 63.5157 276.811 85.148 GPRESSURE: 0 290.657 93.4166 196.127 -20.0933 198.072 276.513 -81.027 454.464 87.8563 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1938.0191 10420.9733 6950.9118 91.2859 -81681.2329 830.4881 0.0000 0.0000 24341.9059 -37107.6489 309.3401 -61449.5548 -36926.2122 309.3401 175.1125 192.1949 349590.7316 175.1125 192.1949 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 1.96552 LDB: ============== END OF LOAD BALANCING =============== 1.96597 LDB: =============== DONE WITH MIGRATION ================ 1.96692 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.41879 LDB: Largest compute 1224 load 0.110958 is 42.4% of average load 0.261914 LDB: Average compute 0.010785 is 4.1% of average load 0.261914 LDB: Partitioning computes with target load 0.026191 LDB: Partitioning compute 136 with load 0.063190 by 3 LDB: Partitioning compute 1312 with load 0.091746 by 4 LDB: Partitioning compute 157 with load 0.052180 by 2 LDB: Partitioning compute 1774 with load 0.075178 by 3 LDB: Partitioning compute 159 with load 0.063054 by 3 LDB: Partitioning compute 1818 with load 0.090269 by 4 LDB: Partitioning compute 1822 with load 0.026833 by 2 LDB: Partitioning compute 1832 with load 0.030393 by 2 LDB: Partitioning compute 101 with load 0.060012 by 3 LDB: Partitioning compute 542 with load 0.097047 by 4 LDB: Partitioning compute 556 with load 0.030875 by 2 LDB: Partitioning compute 148 with load 0.052190 by 2 LDB: Partitioning compute 1576 with load 0.075662 by 3 LDB: Partitioning compute 122 with load 0.056488 by 3 LDB: Partitioning compute 1004 with load 0.087763 by 4 LDB: Partitioning compute 1018 with load 0.026436 by 2 LDB: Partitioning compute 91 with load 0.067906 by 3 LDB: Partitioning compute 322 with load 0.100633 by 4 LDB: Partitioning compute 326 with load 0.030113 by 2 LDB: Partitioning compute 336 with load 0.030024 by 2 LDB: Partitioning compute 143 with load 0.060819 by 3 LDB: Partitioning compute 1466 with load 0.087114 by 4 LDB: Partitioning compute 1480 with load 0.026537 by 2 LDB: Partitioning compute 103 with load 0.057184 by 3 LDB: Partitioning compute 586 with load 0.084178 by 4 LDB: Partitioning compute 590 with load 0.027510 by 2 LDB: Partitioning compute 600 with load 0.028666 by 2 LDB: Partitioning compute 152 with load 0.061649 by 3 LDB: Partitioning compute 1664 with load 0.091785 by 4 LDB: Partitioning compute 1668 with load 0.027209 by 2 LDB: Partitioning compute 1678 with load 0.028100 by 2 LDB: Partitioning compute 88 with load 0.072548 by 3 LDB: Partitioning compute 256 with load 0.103997 by 4 LDB: Partitioning compute 260 with load 0.033255 by 2 LDB: Partitioning compute 270 with load 0.031546 by 2 LDB: Partitioning compute 96 with load 0.060605 by 3 LDB: Partitioning compute 432 with load 0.092411 by 4 LDB: Partitioning compute 436 with load 0.029052 by 2 LDB: Partitioning compute 446 with load 0.033766 by 2 LDB: Partitioning compute 109 with load 0.045779 by 2 LDB: Partitioning compute 718 with load 0.072326 by 3 LDB: Partitioning compute 117 with load 0.057801 by 3 LDB: Partitioning compute 894 with load 0.084923 by 4 LDB: Partitioning compute 898 with load 0.026979 by 2 LDB: Partitioning compute 908 with load 0.026519 by 2 LDB: Partitioning compute 112 with load 0.050973 by 2 LDB: Partitioning compute 784 with load 0.079742 by 4 LDB: Partitioning compute 130 with load 0.067075 by 3 LDB: Partitioning compute 1180 with load 0.098164 by 4 LDB: Partitioning compute 1184 with load 0.028548 by 2 LDB: Partitioning compute 1194 with load 0.029737 by 2 LDB: Partitioning compute 139 with load 0.066523 by 3 LDB: Partitioning compute 1378 with load 0.092896 by 4 LDB: Partitioning compute 1382 with load 0.028126 by 2 LDB: Partitioning compute 1392 with load 0.028169 by 2 LDB: Partitioning compute 113 with load 0.065108 by 3 LDB: Partitioning compute 806 with load 0.093220 by 4 LDB: Partitioning compute 820 with load 0.031281 by 2 LDB: Partitioning compute 151 with load 0.055354 by 3 LDB: Partitioning compute 1642 with load 0.075401 by 3 LDB: Partitioning compute 138 with load 0.067259 by 3 LDB: Partitioning compute 1356 with load 0.107475 by 5 LDB: Partitioning compute 1360 with load 0.031539 by 2 LDB: Partitioning compute 1370 with load 0.028369 by 2 LDB: Partitioning compute 90 with load 0.060635 by 3 LDB: Partitioning compute 300 with load 0.087943 by 4 LDB: Partitioning compute 304 with load 0.027830 by 2 LDB: Partitioning compute 314 with load 0.027660 by 2 LDB: Partitioning compute 95 with load 0.068757 by 3 LDB: Partitioning compute 410 with load 0.104588 by 4 LDB: Partitioning compute 414 with load 0.029425 by 2 LDB: Partitioning compute 424 with load 0.031584 by 2 LDB: Partitioning compute 84 with load 0.068447 by 3 LDB: Partitioning compute 168 with load 0.106394 by 5 LDB: Partitioning compute 172 with load 0.031580 by 2 LDB: Partitioning compute 182 with load 0.037419 by 2 LDB: Partitioning compute 116 with load 0.057492 by 3 LDB: Partitioning compute 872 with load 0.091618 by 4 LDB: Partitioning compute 876 with load 0.028194 by 2 LDB: Partitioning compute 886 with load 0.032194 by 2 LDB: Partitioning compute 125 with load 0.061383 by 3 LDB: Partitioning compute 1070 with load 0.085080 by 4 LDB: Partitioning compute 1084 with load 0.030132 by 2 LDB: Partitioning compute 137 with load 0.066433 by 3 LDB: Partitioning compute 1334 with load 0.091538 by 4 LDB: Partitioning compute 166 with load 0.054685 by 3 LDB: Partitioning compute 1972 with load 0.073429 by 3 LDB: Partitioning compute 111 with load 0.055515 by 3 LDB: Partitioning compute 762 with load 0.077463 by 3 LDB: Partitioning compute 776 with load 0.027173 by 2 LDB: Partitioning compute 158 with load 0.055602 by 3 LDB: Partitioning compute 1796 with load 0.086601 by 4 LDB: Partitioning compute 1810 with load 0.028250 by 2 LDB: Partitioning compute 154 with load 0.062208 by 3 LDB: Partitioning compute 1708 with load 0.087863 by 4 LDB: Partitioning compute 1712 with load 0.027589 by 2 LDB: Partitioning compute 1722 with load 0.029723 by 2 LDB: Partitioning compute 102 with load 0.064859 by 3 LDB: Partitioning compute 564 with load 0.095488 by 4 LDB: Partitioning compute 568 with load 0.027809 by 2 LDB: Partitioning compute 578 with load 0.033140 by 2 LDB: Partitioning compute 118 with load 0.058849 by 3 LDB: Partitioning compute 916 with load 0.080666 by 4 LDB: Partitioning compute 920 with load 0.026609 by 2 LDB: Partitioning compute 930 with load 0.027267 by 2 LDB: Partitioning compute 123 with load 0.057423 by 3 LDB: Partitioning compute 1026 with load 0.083218 by 4 LDB: Partitioning compute 1040 with load 0.027946 by 2 LDB: Partitioning compute 97 with load 0.053730 by 3 LDB: Partitioning compute 454 with load 0.084116 by 4 LDB: Partitioning compute 468 with load 0.028363 by 2 LDB: Partitioning compute 146 with load 0.063144 by 3 LDB: Partitioning compute 1532 with load 0.093161 by 4 LDB: Partitioning compute 1536 with load 0.030110 by 2 LDB: Partitioning compute 1546 with load 0.026301 by 2 LDB: Partitioning compute 144 with load 0.064919 by 3 LDB: Partitioning compute 1488 with load 0.099507 by 4 LDB: Partitioning compute 1492 with load 0.030437 by 2 LDB: Partitioning compute 1502 with load 0.026484 by 2 LDB: Partitioning compute 167 with load 0.050496 by 2 LDB: Partitioning compute 1994 with load 0.074754 by 3 LDB: Partitioning compute 165 with load 0.055416 by 3 LDB: Partitioning compute 1950 with load 0.083741 by 4 LDB: Partitioning compute 1964 with load 0.027000 by 2 LDB: Partitioning compute 124 with load 0.063266 by 3 LDB: Partitioning compute 1048 with load 0.091446 by 4 LDB: Partitioning compute 1062 with load 0.027749 by 2 LDB: Partitioning compute 89 with load 0.060786 by 3 LDB: Partitioning compute 278 with load 0.089522 by 4 LDB: Partitioning compute 292 with load 0.027799 by 2 LDB: Partitioning compute 104 with load 0.065548 by 3 LDB: Partitioning compute 608 with load 0.096912 by 4 LDB: Partitioning compute 612 with load 0.027946 by 2 LDB: Partitioning compute 622 with load 0.033148 by 2 LDB: Partitioning compute 160 with load 0.058637 by 3 LDB: Partitioning compute 1840 with load 0.089266 by 4 LDB: Partitioning compute 110 with load 0.052470 by 3 LDB: Partitioning compute 740 with load 0.077608 by 3 LDB: Partitioning compute 145 with load 0.066020 by 3 LDB: Partitioning compute 1510 with load 0.107725 by 5 LDB: Partitioning compute 1514 with load 0.030838 by 2 LDB: Partitioning compute 1524 with load 0.030856 by 2 LDB: Partitioning compute 132 with load 0.072793 by 3 LDB: Partitioning compute 1224 with load 0.110958 by 5 LDB: Partitioning compute 1228 with load 0.033504 by 2 LDB: Partitioning compute 1238 with load 0.031947 by 2 LDB: Partitioning compute 131 with load 0.064099 by 3 LDB: Partitioning compute 1202 with load 0.092443 by 4 LDB: Partitioning compute 1216 with load 0.027797 by 2 LDB: Partitioning compute 153 with load 0.060199 by 3 LDB: Partitioning compute 1686 with load 0.086074 by 4 LDB: Partitioning compute 1690 with load 0.026467 by 2 LDB: Partitioning compute 1700 with load 0.027993 by 2 LDB: Partitioning compute 126 with load 0.069333 by 3 LDB: Partitioning compute 1092 with load 0.090829 by 4 LDB: Partitioning compute 1096 with load 0.027295 by 2 LDB: Partitioning compute 1106 with load 0.027482 by 2 LDB: Partitioning compute 164 with load 0.057532 by 3 LDB: Partitioning compute 1928 with load 0.080382 by 4 LDB: Partitioning compute 1932 with load 0.027586 by 2 LDB: Partitioning compute 1942 with load 0.027684 by 2 LDB: Partitioning compute 98 with load 0.058569 by 3 LDB: Partitioning compute 476 with load 0.084027 by 4 LDB: Partitioning compute 490 with load 0.026501 by 2 LDB: Partitioning compute 105 with load 0.062587 by 3 LDB: Partitioning compute 630 with load 0.096104 by 4 LDB: Partitioning compute 644 with load 0.031097 by 2 LDB: Partitioning compute 99 with load 0.057839 by 3 LDB: Partitioning compute 498 with load 0.082994 by 4 LDB: Partitioning compute 502 with load 0.027002 by 2 LDB: Partitioning compute 512 with load 0.031990 by 2 LDB: Partitioning compute 92 with load 0.063611 by 3 LDB: Partitioning compute 344 with load 0.101304 by 4 LDB: Partitioning compute 348 with load 0.027715 by 2 LDB: Partitioning compute 358 with load 0.035496 by 2 LDB: Partitioning compute 134 with load 0.063441 by 3 LDB: Partitioning compute 1268 with load 0.089491 by 4 LDB: Partitioning compute 147 with load 0.059489 by 3 LDB: Partitioning compute 1554 with load 0.085941 by 4 LDB: Partitioning compute 1568 with load 0.029913 by 2 LDB: Partitioning compute 155 with load 0.054395 by 3 LDB: Partitioning compute 1730 with load 0.074301 by 3 LDB: Partitioning compute 127 with load 0.056527 by 3 LDB: Partitioning compute 1114 with load 0.085418 by 4 LDB: Partitioning compute 119 with load 0.056592 by 3 LDB: Partitioning compute 938 with load 0.082314 by 4 LDB: Partitioning compute 133 with load 0.061079 by 3 LDB: Partitioning compute 1246 with load 0.094942 by 4 LDB: Partitioning compute 1250 with load 0.030210 by 2 LDB: Partitioning compute 1260 with load 0.031552 by 2 LDB: Partitioning compute 140 with load 0.067084 by 3 LDB: Partitioning compute 1400 with load 0.086387 by 4 LDB: Partitioning compute 1404 with load 0.030107 by 2 LDB: Partitioning compute 1414 with load 0.026376 by 2 LDB: Partitioning compute 106 with load 0.056615 by 3 LDB: Partitioning compute 652 with load 0.081993 by 4 LDB: Partitioning compute 656 with load 0.026924 by 2 LDB: Partitioning compute 161 with load 0.062038 by 3 LDB: Partitioning compute 1862 with load 0.094750 by 4 LDB: Partitioning compute 1866 with load 0.026695 by 2 LDB: Partitioning compute 1876 with load 0.028207 by 2 LDB: Partitioning compute 85 with load 0.064798 by 3 LDB: Partitioning compute 190 with load 0.099779 by 4 LDB: Partitioning compute 194 with load 0.031689 by 2 LDB: Partitioning compute 204 with load 0.028813 by 2 LDB: Partitioning compute 128 with load 0.062533 by 3 LDB: Partitioning compute 1136 with load 0.088971 by 4 LDB: Partitioning compute 107 with load 0.059617 by 3 LDB: Partitioning compute 674 with load 0.096855 by 4 LDB: Partitioning compute 678 with load 0.026985 by 2 LDB: Partitioning compute 688 with load 0.028320 by 2 LDB: Partitioning compute 93 with load 0.064465 by 3 LDB: Partitioning compute 366 with load 0.100921 by 4 LDB: Partitioning compute 370 with load 0.029159 by 2 LDB: Partitioning compute 380 with load 0.030274 by 2 LDB: Partitioning compute 141 with load 0.064696 by 3 LDB: Partitioning compute 1422 with load 0.104146 by 4 LDB: Partitioning compute 1426 with load 0.029590 by 2 LDB: Partitioning compute 1436 with load 0.032500 by 2 LDB: Partitioning compute 162 with load 0.060051 by 3 LDB: Partitioning compute 1884 with load 0.085085 by 4 LDB: Partitioning compute 120 with load 0.065504 by 3 LDB: Partitioning compute 960 with load 0.100294 by 4 LDB: Partitioning compute 964 with load 0.029518 by 2 LDB: Partitioning compute 86 with load 0.062180 by 3 LDB: Partitioning compute 212 with load 0.098909 by 4 LDB: Partitioning compute 216 with load 0.028720 by 2 LDB: Partitioning compute 226 with load 0.033173 by 2 LDB: Partitioning compute 114 with load 0.051498 by 2 LDB: Partitioning compute 828 with load 0.071410 by 3 LDB: Partitioning compute 156 with load 0.054339 by 3 LDB: Partitioning compute 1752 with load 0.076169 by 3 LDB: Partitioning compute 135 with load 0.061219 by 3 LDB: Partitioning compute 1290 with load 0.091875 by 4 LDB: Partitioning compute 1294 with load 0.029303 by 2 LDB: Partitioning compute 1304 with load 0.028829 by 2 LDB: Partitioning compute 150 with load 0.052892 by 3 LDB: Partitioning compute 1620 with load 0.077675 by 3 LDB: Partitioning compute 142 with load 0.063071 by 3 LDB: Partitioning compute 1444 with load 0.091033 by 4 LDB: Partitioning compute 1448 with load 0.028413 by 2 LDB: Partitioning compute 1458 with load 0.027051 by 2 LDB: Partitioning compute 94 with load 0.061253 by 3 LDB: Partitioning compute 388 with load 0.092069 by 4 LDB: Partitioning compute 392 with load 0.027889 by 2 LDB: Partitioning compute 402 with load 0.030007 by 2 LDB: Partitioning compute 87 with load 0.056748 by 3 LDB: Partitioning compute 234 with load 0.089052 by 4 LDB: Partitioning compute 248 with load 0.028182 by 2 LDB: Partitioning compute 163 with load 0.059132 by 3 LDB: Partitioning compute 1906 with load 0.079184 by 4 LDB: Partitioning compute 1920 with load 0.027168 by 2 LDB: Partitioning compute 149 with load 0.055002 by 3 LDB: Partitioning compute 1598 with load 0.081200 by 4 LDB: Partitioning compute 1602 with load 0.028235 by 2 LDB: Partitioning compute 129 with load 0.059151 by 3 LDB: Partitioning compute 1158 with load 0.102319 by 4 LDB: Partitioning compute 1162 with load 0.033819 by 2 LDB: Partitioning compute 1172 with load 0.028949 by 2 LDB: Partitioning compute 115 with load 0.056257 by 3 LDB: Partitioning compute 850 with load 0.079888 by 4 LDB: Partitioning compute 121 with load 0.063819 by 3 LDB: Partitioning compute 982 with load 0.095565 by 4 LDB: Partitioning compute 986 with load 0.027966 by 2 LDB: Partitioning compute 996 with load 0.030549 by 2 LDB: Partitioning compute 100 with load 0.062412 by 3 LDB: Partitioning compute 520 with load 0.098483 by 4 LDB: Partitioning compute 524 with load 0.028153 by 2 LDB: Partitioning compute 534 with load 0.035030 by 2 LDB: Partitioning compute 108 with load 0.063011 by 3 LDB: Partitioning compute 696 with load 0.085225 by 4 LDB: Partitioning compute 700 with load 0.028677 by 2 LDB: Increased migratable compute count from 2352 to 2862 LDB: Largest unpartitionable compute is 0.016487 LDB: ============== END OF LOAD BALANCING =============== 2.42362 LDB: =============== DONE WITH MIGRATION ================ 2.42836 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0141608 s/step 0.0819491 days/ns 3330.71 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.54233 LDB: ============== END OF LOAD BALANCING =============== 2.54248 LDB: =============== DONE WITH MIGRATION ================ 2.54345 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.99554 LDB: Largest compute 3073 load 0.028167 is 10.8% of average load 0.259666 LDB: Average compute 0.008799 is 3.4% of average load 0.259666 LDB: TIME 2.99848 LOAD: AVG 0.259666 MAX 0.449835 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3330.71 MB LDB: TIME 3.00771 LOAD: AVG 0.259666 MAX 0.311538 PROXIES: TOTAL 1014 MAXPE 15 MAXPATCH 15 TorusLB MEM: 3330.71 MB LDB: ============== END OF LOAD BALANCING =============== 3.01553 LDB: =============== DONE WITH MIGRATION ================ 3.02023 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0140044 s/step 0.0810441 days/ns 3348.71 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.43324 LDB: Largest compute 480 load 0.038815 is 11.7% of average load 0.331896 LDB: Average compute 0.011433 is 3.4% of average load 0.331896 LDB: TIME 3.43615 LOAD: AVG 0.331896 MAX 0.40777 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3384.71 MB LDB: TIME 3.43809 LOAD: AVG 0.331896 MAX 0.40777 PROXIES: TOTAL 1014 MAXPE 15 MAXPATCH 15 RefineTorusLB MEM: 3384.71 MB LDB: TIME 3.48081 LOAD: AVG 0.331896 MAX 0.350055 PROXIES: TOTAL 1165 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3384.71 MB LDB: ============== END OF LOAD BALANCING =============== 3.4864 LDB: =============== DONE WITH MIGRATION ================ 3.49008 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0103694 s/step 0.0600083 days/ns 3396.71 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.91053 LDB: Largest compute 3326 load 0.039174 is 11.5% of average load 0.340586 LDB: Average compute 0.011497 is 3.4% of average load 0.340586 LDB: TIME 3.91271 LOAD: AVG 0.340586 MAX 0.395678 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3432.71 MB LDB: TIME 3.91493 LOAD: AVG 0.340586 MAX 0.395678 PROXIES: TOTAL 1165 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3432.71 MB LDB: TIME 3.93305 LOAD: AVG 0.340586 MAX 0.35922 PROXIES: TOTAL 1164 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3432.71 MB LDB: ============== END OF LOAD BALANCING =============== 3.93611 LDB: =============== DONE WITH MIGRATION ================ 3.93921 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.0104086 s/step 0.060235 days/ns 3432.71 MB memory Info: Benchmark time: 128 CPUs 0.00976145 s/step 0.0564899 days/ns 3438.71 MB memory Info: Benchmark time: 128 CPUs 0.00966895 s/step 0.0559546 days/ns 3450.71 MB memory REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 -405.403 217.304 -175.924 217.304 77.0466 -188.097 -175.924 -188.097 81.6578 GPRESSURE: 500 -204.466 234.299 -259.657 186.881 -4.51157 -315.197 -275.903 -397.355 82.9969 PRESSAVG: 500 -9.31035 40.0769 45.5871 40.0769 -15.5074 6.38852 45.5871 6.38852 -0.451513 GPRESSAVG: 500 -7.90699 40.6131 44.2533 41.133 -13.6048 5.09732 45.7111 7.27804 0.795911 TIMING: 500 CPU: 5.40931, 0.0107223/step Wall: 5.40931, 0.0107223/step, 0.296352 hours remaining, 3606.707031 MB of memory in use. ENERGY: 500 1886.2173 10498.2687 6892.5969 93.4891 -81617.2116 642.5696 0.0000 0.0000 24470.7607 -37133.3094 310.9776 -61604.0701 -36830.2359 309.3031 -82.2330 -41.9935 351483.3732 -8.4231 -6.9053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES The last position output (seq=500) takes 0.005 seconds, 3606.707 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.003 seconds, 3606.707 MB of memory in use WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.004 seconds, 3643.254 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.015 seconds, 3643.254 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 50.8483 -71.2441 269.007 -71.2441 15.505 -276.6 269.007 -276.6 321.682 GPRESSURE: 1000 142.656 54.4907 343.569 -117.03 32.8454 -298.889 198.876 -162.315 277.159 PRESSAVG: 1000 3.63108 15.3094 52.3974 15.3094 -6.14393 -52.6188 52.3974 -52.6188 4.24047 GPRESSAVG: 1000 3.11797 16.2127 54.2957 17.4488 -7.1335 -51.2273 53.9175 -53.7803 4.61845 TIMING: 1000 CPU: 10.2767, 0.00973483/step Wall: 10.2767, 0.00973483/step, 0.267708 hours remaining, 3643.253906 MB of memory in use. ENERGY: 1000 1916.1260 10367.0268 6949.3911 91.9055 -81483.6311 657.8527 0.0000 0.0000 24607.6214 -36893.7075 312.7169 -61501.3289 -36599.1881 309.3717 129.3452 150.8869 350402.3037 0.5759 0.2010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 WRITING COORDINATES TO DCD FILE AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES The last position output (seq=1500) takes 0.034 seconds, 3679.254 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1500) takes 0.003 seconds, 3679.254 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 72.715 85.7573 -115.479 85.7573 -475.791 178.794 -115.479 178.794 -742.24 GPRESSURE: 1500 147.019 196.566 -115.594 133.692 -494.812 163.643 -32.2708 -59.7321 -716.843 PRESSAVG: 1500 -9.25724 50.3073 -3.64447 50.3073 3.7633 9.6182 -3.64447 9.6182 -0.307829 GPRESSAVG: 1500 -8.98352 49.6584 -5.44983 51.3254 4.41553 12.2834 -1.12636 8.47865 0.309351 TIMING: 1500 CPU: 15.1639, 0.00977428/step Wall: 15.1639, 0.00977428/step, 0.267435 hours remaining, 3679.253906 MB of memory in use. ENERGY: 1500 1907.7340 10555.0388 6892.7328 84.0770 -81098.8395 543.1250 0.0000 0.0000 24461.8657 -36654.2662 310.8646 -61116.1319 -36389.2208 310.1493 -381.7722 -354.8788 351406.8244 -1.9339 -1.4195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 19.1196 LDB: ============== END OF LOAD BALANCING =============== 19.1198 LDB: =============== DONE WITH MIGRATION ================ 19.1208 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19.512 LDB: Largest compute 114 load 0.041769 is 12.5% of average load 0.333711 LDB: Average compute 0.011203 is 3.4% of average load 0.333711 LDB: TIME 19.5155 LOAD: AVG 0.333711 MAX 0.377947 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3685.25 MB LDB: TIME 19.5169 LOAD: AVG 0.333711 MAX 0.377947 PROXIES: TOTAL 1164 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3685.25 MB LDB: TIME 19.5284 LOAD: AVG 0.333711 MAX 0.351944 PROXIES: TOTAL 1144 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3685.25 MB LDB: ============== END OF LOAD BALANCING =============== 19.531 LDB: =============== DONE WITH MIGRATION ================ 19.5331 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.005 seconds, 3697.254 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.003 seconds, 3697.254 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 -437.163 -180.009 -6.12967 -180.009 -222.024 118.54 -6.12967 118.54 -93.7666 GPRESSURE: 2000 -278.768 -95.1243 -22.9309 -121.137 -157.826 172.809 70.6821 -19.1138 -267.813 PRESSAVG: 2000 14.9887 82.15 16.2736 82.15 -1.91986 -24.266 16.2736 -24.266 4.14044 GPRESSAVG: 2000 13.0863 82.9904 16.6653 80.8883 -1.43859 -24.9386 14.553 -25.6093 3.95249 TIMING: 2000 CPU: 20.0419, 0.00975613/step Wall: 20.0419, 0.00975613/step, 0.265584 hours remaining, 3697.253906 MB of memory in use. ENERGY: 2000 1895.0057 10500.3502 7020.4156 95.5493 -81389.6696 740.5488 0.0000 0.0000 24488.4715 -36649.3286 311.2027 -61137.8000 -36550.8145 312.5219 -250.9846 -234.8022 351539.0001 5.7364 5.2001 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES The last position output (seq=2500) takes 0.009 seconds, 3703.387 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2500) takes 0.003 seconds, 3703.387 MB of memory in use REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 40.3331 370.539 -220.734 370.539 63.395 283.655 -220.734 283.655 -1003.58 GPRESSURE: 2500 101.307 449.636 -250.29 291.321 -4.22535 223.977 -162.675 292.395 -877.651 PRESSAVG: 2500 -1.15783 53.0841 18.3729 53.0841 -2.47462 2.26529 18.3729 2.26529 -7.35967 GPRESSAVG: 2500 -0.636237 52.9247 18.9511 53.4292 -2.62555 0.59583 18.1937 5.21747 -6.35143 TIMING: 2500 CPU: 24.8655, 0.00964715/step Wall: 24.8655, 0.00964715/step, 0.261277 hours remaining, 3703.386719 MB of memory in use. ENERGY: 2500 1891.1063 10403.1073 6923.0196 91.9480 -81724.2776 734.4814 0.0000 0.0000 24216.0402 -37464.5750 307.7406 -61680.6151 -37387.4122 311.2105 -299.9494 -260.1897 350827.9862 -3.6640 -3.2044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 WRITING COORDINATES TO DCD FILE AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES The last position output (seq=3000) takes 0.004 seconds, 3715.387 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 3000 TO 310 KELVIN. PRESSURE: 3000 -140.781 14.0325 42.4085 14.0325 -287.286 -228.45 42.4085 -228.45 -43.6052 GPRESSURE: 3000 -238.989 42.8883 145.832 73.4272 -167.027 -331.757 -114.634 -445.557 30.8906 PRESSAVG: 3000 17.9104 77.9086 -16.8994 77.9086 -14.6898 40.3239 -16.8994 40.3239 10.4559 GPRESSAVG: 3000 17.4718 77.8461 -15.6025 79.6162 -13.2422 41.6991 -17.1047 39.3883 8.61177 TIMING: 3000 CPU: 29.6956, 0.00966025/step Wall: 29.6956, 0.00966025/step, 0.26029 hours remaining, 3715.386719 MB of memory in use. ENERGY: 3000 1903.8541 10292.4917 6931.0596 93.6862 -81529.2462 665.2048 0.0000 0.0000 24388.9292 -37254.0206 309.9377 -61642.9498 -37136.8801 308.1329 -157.2240 -125.0419 350664.4462 4.5588 4.2805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 34.5825 LDB: ============== END OF LOAD BALANCING =============== 34.5826 LDB: =============== DONE WITH MIGRATION ================ 34.5836 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34.9704 LDB: Largest compute 2981 load 0.041083 is 12.3% of average load 0.333660 LDB: Average compute 0.011225 is 3.4% of average load 0.333660 LDB: TIME 34.9727 LOAD: AVG 0.33366 MAX 0.371149 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3715.39 MB LDB: TIME 34.9751 LOAD: AVG 0.33366 MAX 0.371149 PROXIES: TOTAL 1144 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3715.39 MB LDB: TIME 34.9825 LOAD: AVG 0.33366 MAX 0.351816 PROXIES: TOTAL 1139 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3715.39 MB LDB: ============== END OF LOAD BALANCING =============== 34.9846 LDB: =============== DONE WITH MIGRATION ================ 34.9872 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 3500 WRITING COORDINATES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART COORDINATES The last position output (seq=3500) takes 0.005 seconds, 3721.387 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 3500 TO 310 KELVIN. PRESSURE: 3500 -110.148 -103.206 265.305 -103.206 312.864 -87.641 265.305 -87.641 214.561 GPRESSURE: 3500 -118.254 -0.526791 273.094 -145.032 337.761 -67.5222 255.21 -210.106 307.212 PRESSAVG: 3500 2.11943 -77.2188 50.588 -77.2188 -5.31894 -6.05329 50.588 -6.05329 -7.08032 GPRESSAVG: 3500 0.245889 -77.1005 50.2311 -76.0592 -6.20433 -5.6075 52.9688 -7.19646 -5.88442 TIMING: 3500 CPU: 34.5379, 0.00968458/step Wall: 34.5379, 0.00968458/step, 0.259601 hours remaining, 3721.386719 MB of memory in use. ENERGY: 3500 1907.1728 10532.0106 6923.6742 85.0030 -81399.4952 564.8609 0.0000 0.0000 24565.0099 -36821.7638 312.1753 -61386.7737 -36567.4793 310.1347 139.0925 175.5734 349276.1369 -3.4266 -3.9476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 WRITING COORDINATES TO DCD FILE AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES The last position output (seq=4000) takes 0.013 seconds, 3721.387 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 4000 TO 310 KELVIN. PRESSURE: 4000 -209.934 21.5131 33.9004 21.5131 -759.8 -148.314 33.9004 -148.314 -224.782 GPRESSURE: 4000 -232.742 -90.9301 236.881 271.455 -659.921 -98.3573 -27.3583 -216.77 -224.04 PRESSAVG: 4000 -2.9251 -36.5348 30.9785 -36.5348 1.35019 59.1547 30.9785 59.1547 -2.79644 GPRESSAVG: 4000 -1.03172 -36.4586 31.2265 -34.8189 2.51879 58.524 31.2249 59.0009 -2.03919 TIMING: 4000 CPU: 39.3499, 0.00962388/step Wall: 39.3499, 0.00962388/step, 0.256637 hours remaining, 3721.386719 MB of memory in use. ENERGY: 4000 1875.1666 10413.8170 6907.7076 89.9549 -81806.3202 756.7110 0.0000 0.0000 24469.1683 -37293.7948 310.9574 -61762.9631 -37132.3546 310.1784 -398.1723 -372.2343 349983.2302 -1.4571 -0.1840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 REASSIGNING VELOCITIES AT STEP 4500 TO 310 KELVIN. PRESSURE: 4500 -286.934 -58.4392 157.967 -58.4392 482.819 -449.049 157.967 -449.049 -129.99 GPRESSURE: 4500 -369.27 -111.446 271.361 8.25961 520.129 -328.436 -10.4421 -257.353 -70.5977 PRESSAVG: 4500 1.60925 -0.146666 18.2522 -0.146666 -12.0784 -14.0632 18.2522 -14.0632 4.44887 GPRESSAVG: 4500 1.4153 0.231617 19.1762 1.78805 -11.778 -13.594 16.9585 -15.5682 3.4918 TIMING: 4500 CPU: 44.2516, 0.00980354/step Wall: 44.2516, 0.00980353/step, 0.260066 hours remaining, 3721.386719 MB of memory in use. ENERGY: 4500 1914.4631 10462.3205 6942.2853 105.6260 -81626.9706 678.6784 0.0000 0.0000 24373.9357 -37149.6616 309.7471 -61523.5972 -37082.1764 309.6471 21.9650 26.7536 350154.7912 -2.0068 -2.2903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 WRITING COORDINATES TO DCD FILE AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES The last position output (seq=4500) takes 0.005 seconds, 3721.387 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 50.145 LDB: ============== END OF LOAD BALANCING =============== 50.1452 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50.1475 LDB: ============= START OF LOAD BALANCING ============== 50.5325 LDB: Largest compute 148 load 0.041638 is 12.5% of average load 0.333039 LDB: Average compute 0.011229 is 3.4% of average load 0.333039 LDB: TIME 50.5355 LOAD: AVG 0.333039 MAX 0.369833 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3721.39 MB LDB: TIME 50.5371 LOAD: AVG 0.333039 MAX 0.369833 PROXIES: TOTAL 1139 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3721.39 MB LDB: TIME 50.5421 LOAD: AVG 0.333039 MAX 0.351222 PROXIES: TOTAL 1135 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3721.39 MB LDB: ============== END OF LOAD BALANCING =============== 50.5441 LDB: =============== DONE WITH MIGRATION ================ 50.5473 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES The last position output (seq=5000) takes 0.011 seconds, 3733.387 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 5000 TO 310 KELVIN. PRESSURE: 5000 389.608 227.354 -465.17 227.354 172.282 67.0409 -465.17 67.0409 290.47 GPRESSURE: 5000 413.531 127.154 -322.785 230.291 288.803 235.297 -450.922 -0.482807 218.886 PRESSAVG: 5000 5.29198 25.4279 -66.3084 25.4279 2.49305 -39.067 -66.3084 -39.067 1.22696 GPRESSAVG: 5000 4.93393 24.1285 -66.8147 25.7749 2.14704 -38.4462 -67.2088 -40.4957 1.62002 TIMING: 5000 CPU: 49.1414, 0.00977951/step Wall: 49.1414, 0.00977951/step, 0.25807 hours remaining, 3733.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5000 1867.6126 10589.8083 6928.5114 94.2504 -81563.7925 874.2607 0.0000 0.0000 24463.3702 -36745.9787 310.8837 -61209.3490 -36434.0768 309.1165 284.1201 307.0735 351440.6311 3.0040 2.9003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE AT STEP 5500 WRITING COORDINATES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 5500 TO 310 KELVIN. PRESSURE: 5500 -254.007 199.811 -133.019 199.811 -213.538 198.843 -133.019 198.843 -462.927 GPRESSURE: 5500 -201.086 99.5596 -120.962 -9.31809 -322.294 125.625 -8.00142 307.169 -402.284 PRESSAVG: 5500 -0.3393 55.4613 -81.1557 55.4613 -2.79889 -34.4483 -81.1557 -34.4483 4.99884 GPRESSAVG: 5500 -1.03237 54.8674 -81.4342 55.8941 -3.38829 -33.5357 -80.0847 -33.5055 4.85657 TIMING: 5500 CPU: 53.949, 0.0096153/step Wall: 53.949, 0.00961529/step, 0.252401 hours remaining, 3733.386719 MB of memory in use. ENERGY: 5500 1901.4947 10479.3855 7017.3170 88.6665 -81226.0279 490.6190 0.0000 0.0000 24255.5628 -36992.9824 308.2428 -61248.5452 -36853.4329 310.7259 -310.1576 -308.5549 351861.7683 0.6202 0.1453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 WRITING COORDINATES TO DCD FILE AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 6000 TO 310 KELVIN. PRESSURE: 6000 -551.755 134.311 177.702 134.311 -355.508 -342.432 177.702 -342.432 264.9 GPRESSURE: 6000 -561.078 126.793 91.1153 25.5861 -191.101 -225.965 5.99998 -168.625 172.186 PRESSAVG: 6000 -18.045 78.407 -71.2064 78.407 0.928847 30.3615 -71.2064 30.3615 21.4642 GPRESSAVG: 6000 -16.6829 78.3112 -72.1766 79.4635 3.17203 31.9416 -71.6792 29.5197 21.9461 TIMING: 6000 CPU: 58.7672, 0.0096363/step Wall: 58.7672, 0.0096363/step, 0.251615 hours remaining, 3733.386719 MB of memory in use. ENERGY: 6000 1907.2219 10401.5959 6947.7207 94.8471 -81286.7376 533.7112 0.0000 0.0000 24465.7589 -36935.8819 310.9140 -61401.6409 -36788.2893 310.4922 -214.1211 -193.3307 350424.7146 1.4494 2.8117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 REASSIGNING VELOCITIES AT STEP 6500 TO 310 KELVIN. PRESSURE: 6500 -18.2923 -271.059 -2.45087 -271.059 -554.739 -137.83 -2.45087 -137.83 -390.162 GPRESSURE: 6500 -59.9128 -221.958 164.004 -232.992 -556.375 13.3491 177.699 -146.518 -304.395 PRESSAVG: 6500 1.45914 29.8974 23.6999 29.8974 -10.7091 -41.1004 23.6999 -41.1004 6.92416 GPRESSAVG: 6500 1.47211 30.6999 23.0144 28.8451 -10.6555 -41.6292 27.0525 -40.9704 8.2827 TIMING: 6500 CPU: 63.5925, 0.00965071/step Wall: 63.5925, 0.00965071/step, 0.25065 hours remaining, 3733.386719 MB of memory in use. ENERGY: 6500 1890.8455 10574.7846 6931.7923 93.4208 -81465.3761 599.3899 0.0000 0.0000 24503.6678 -36871.4752 311.3958 -61375.1430 -36757.1769 310.9101 -321.0645 -306.8941 351822.5745 -0.7752 -0.3002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 WRITING COORDINATES TO DCD FILE AT STEP 6500 WRITING COORDINATES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 65.6092 LDB: ============== END OF LOAD BALANCING =============== 65.6101 LDB: =============== DONE WITH MIGRATION ================ 65.611 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65.9961 LDB: Largest compute 1348 load 0.042171 is 12.6% of average load 0.334318 LDB: Average compute 0.011224 is 3.4% of average load 0.334318 LDB: TIME 65.9993 LOAD: AVG 0.334318 MAX 0.372188 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3733.39 MB LDB: TIME 66.001 LOAD: AVG 0.334318 MAX 0.372188 PROXIES: TOTAL 1135 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3733.39 MB LDB: TIME 66.008 LOAD: AVG 0.334318 MAX 0.352425 PROXIES: TOTAL 1130 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3733.39 MB LDB: ============== END OF LOAD BALANCING =============== 66.0103 LDB: =============== DONE WITH MIGRATION ================ 66.0124 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 7000 WRITING COORDINATES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 7000 TO 310 KELVIN. PRESSURE: 7000 544.292 -39.766 -29.6046 -39.766 515.396 196.116 -29.6046 196.116 440.977 GPRESSURE: 7000 664.683 -132.801 -58.8115 -56.1192 395.365 34.0002 -176.025 290.379 544.402 PRESSAVG: 7000 -5.79294 11.9782 19.8406 11.9782 18.3268 -28.9347 19.8406 -28.9347 6.2424 GPRESSAVG: 7000 -5.5069 10.2486 20.5257 14.3724 18.1052 -30.0936 20.1816 -28.2653 7.15707 TIMING: 7000 CPU: 68.4517, 0.00971826/step Wall: 68.4517, 0.00971825/step, 0.251055 hours remaining, 3739.386719 MB of memory in use. ENERGY: 7000 1868.6732 10471.0805 6976.8152 89.6324 -81659.0614 788.7793 0.0000 0.0000 24497.3845 -36966.6963 311.3160 -61464.0809 -36782.8296 310.7112 500.2220 534.8171 350587.5170 6.2588 6.5851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 REASSIGNING VELOCITIES AT STEP 7500 TO 310 KELVIN. PRESSURE: 7500 417.062 238.427 -116.062 238.427 2.61774 307.027 -116.062 307.027 202.272 GPRESSURE: 7500 398.162 229.844 1.06965 198.932 26.0576 271.016 131.148 86.8519 280.813 PRESSAVG: 7500 -10.6865 -28.9664 3.08212 -28.9664 5.33733 9.67485 3.08212 9.67485 -4.82679 GPRESSAVG: 7500 -12.2035 -28.1515 3.10708 -28.2853 5.77891 10.8471 2.60546 10.2876 -5.04932 TIMING: 7500 CPU: 73.2576, 0.00961184/step Wall: 73.2576, 0.00961185/step, 0.246971 hours remaining, 3739.386719 MB of memory in use. ENERGY: 7500 1905.6163 10528.7875 6988.1109 86.4679 -81677.5963 577.9542 0.0000 0.0000 24635.0691 -36955.5904 313.0657 -61590.6595 -36681.5234 309.1406 207.3172 235.0110 349757.4197 -3.3920 -3.8246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7500 WRITING COORDINATES TO DCD FILE AT STEP 7500 WRITING COORDINATES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 8000 WRITING COORDINATES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 8000 TO 310 KELVIN. PRESSURE: 8000 -38.3477 -287.841 -145.617 -287.841 127.987 437.635 -145.617 437.635 -476.31 GPRESSURE: 8000 91.406 -337.822 -68.3128 -337.476 185.572 383.369 -1.21241 407.933 -656.613 PRESSAVG: 8000 -0.799736 15.7377 -58.7142 15.7377 -3.92876 17.5178 -58.7142 17.5178 6.5428 GPRESSAVG: 8000 0.728641 15.8657 -57.5684 16.0625 -4.51367 15.8822 -58.47 14.7221 6.17502 TIMING: 8000 CPU: 78.0953, 0.00967538/step Wall: 78.0953, 0.00967538/step, 0.24726 hours remaining, 3745.386719 MB of memory in use. ENERGY: 8000 1856.3800 10514.4220 6968.3651 92.4712 -81572.9921 600.5891 0.0000 0.0000 24423.9989 -37116.7656 310.3834 -61540.7645 -36921.1943 310.8896 -128.8901 -126.5451 351053.9032 0.6048 0.7967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 81.0624 LDB: ============== END OF LOAD BALANCING =============== 81.0625 LDB: =============== DONE WITH MIGRATION ================ 81.0635 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81.4447 LDB: Largest compute 2998 load 0.042729 is 12.8% of average load 0.332976 LDB: Average compute 0.011225 is 3.4% of average load 0.332976 LDB: TIME 81.4478 LOAD: AVG 0.332976 MAX 0.365096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3745.39 MB LDB: TIME 81.4501 LOAD: AVG 0.332976 MAX 0.365096 PROXIES: TOTAL 1130 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3745.39 MB LDB: TIME 81.4552 LOAD: AVG 0.332976 MAX 0.351104 PROXIES: TOTAL 1127 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3745.39 MB LDB: ============== END OF LOAD BALANCING =============== 81.458 LDB: =============== DONE WITH MIGRATION ================ 81.4598 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 8500 TO 310 KELVIN. PRESSURE: 8500 -199.883 -260.173 -252.918 -260.173 -364.491 166.127 -252.918 166.127 91.0405 GPRESSURE: 8500 -181.076 -289.919 -280.866 -257.834 -278.065 48.8233 -356.14 80.3162 -41.2516 PRESSAVG: 8500 -8.85487 21.4024 -80.3026 21.4024 -5.79284 26.6104 -80.3026 26.6104 -0.409545 GPRESSAVG: 8500 -10.8395 21.4274 -80.2147 22.3321 -5.415 27.6299 -79.4588 27.805 -0.687921 TIMING: 8500 CPU: 82.9158, 0.00964113/step Wall: 82.9158, 0.00964113/step, 0.245045 hours remaining, 3763.386719 MB of memory in use. ENERGY: 8500 1900.1230 10441.3434 6945.1161 98.0477 -81971.9616 980.5885 0.0000 0.0000 24492.2705 -37114.4724 311.2510 -61606.7429 -36970.4434 310.2900 -157.7778 -166.7974 352166.8435 -5.0191 -5.6475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8500 WRITING COORDINATES TO DCD FILE AT STEP 8500 WRITING COORDINATES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 9000 WRITING COORDINATES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 9000 TO 310 KELVIN. PRESSURE: 9000 -393.962 183.743 -164.831 183.743 -103.636 93.3559 -164.831 93.3559 20.8605 GPRESSURE: 9000 -313.069 129.368 -161.765 139.235 -135.138 178.755 -31.5151 -29.326 64.5888 PRESSAVG: 9000 5.05713 49.2308 -30.3422 49.2308 -0.849132 9.94896 -30.3422 9.94896 -9.95937 GPRESSAVG: 9000 5.1702 49.0837 -31.3085 49.2535 -0.146713 6.7935 -29.8432 9.98932 -8.8489 TIMING: 9000 CPU: 87.7259, 0.00962011/step Wall: 87.7259, 0.00962012/step, 0.243175 hours remaining, 3763.386719 MB of memory in use. ENERGY: 9000 1932.3443 10479.9171 6892.6492 99.0809 -81415.6056 556.4281 0.0000 0.0000 24225.3541 -37229.8319 307.8590 -61455.1860 -37189.1482 309.7930 -158.9127 -127.8726 351324.1798 -1.9171 -1.2751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE AT STEP 9500 WRITING COORDINATES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 9500 TO 310 KELVIN. PRESSURE: 9500 933.175 -260.033 -104.468 -260.033 26.553 -293.899 -104.468 -293.899 357.353 GPRESSURE: 9500 763.063 -231.207 -84.4212 -324.279 187.252 -152.702 47.0721 -277.736 499.461 PRESSAVG: 9500 14.8566 63.3006 -59.6904 63.3006 15.2255 -33.7987 -59.6904 -33.7987 8.32758 GPRESSAVG: 9500 15.9474 65.5568 -60.3795 65.3154 13.5183 -31.5282 -59.7632 -32.6784 9.44773 TIMING: 9500 CPU: 92.5713, 0.00969085/step Wall: 92.5713, 0.00969085/step, 0.243617 hours remaining, 3763.386719 MB of memory in use. ENERGY: 9500 1910.9400 10395.3589 6918.1527 91.1936 -81773.0010 929.6222 0.0000 0.0000 24123.2324 -37404.5012 306.5612 -61527.7335 -37252.6491 309.0713 439.0272 483.2585 349298.6931 12.8032 12.9711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 96.5028 LDB: ============== END OF LOAD BALANCING =============== 96.503 LDB: =============== DONE WITH MIGRATION ================ 96.5039 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96.8882 LDB: Largest compute 114 load 0.040853 is 12.2% of average load 0.335290 LDB: Average compute 0.011275 is 3.4% of average load 0.335290 LDB: TIME 96.8914 LOAD: AVG 0.33529 MAX 0.367543 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 96.8932 LOAD: AVG 0.33529 MAX 0.367543 PROXIES: TOTAL 1127 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3763.39 MB LDB: TIME 96.8973 LOAD: AVG 0.33529 MAX 0.353617 PROXIES: TOTAL 1130 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 96.8995 LDB: =============== DONE WITH MIGRATION ================ 96.9022 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 10000 TO 310 KELVIN. PRESSURE: 10000 602.833 131.739 -1.51765 131.739 213.911 -40.1407 -1.51765 -40.1407 -308.628 GPRESSURE: 10000 684.29 80.9907 8.772 318.229 133.897 -56.2088 108.241 124.331 -335.494 PRESSAVG: 10000 -4.40214 48.928 27.9398 48.928 -11.4475 16.176 27.9398 16.176 -12.6627 GPRESSAVG: 10000 -5.45767 47.573 28.3502 49.6385 -10.7436 15.5985 28.8365 16.3216 -13.9672 TIMING: 10000 CPU: 97.4263, 0.00970994/step Wall: 97.4263, 0.00970994/step, 0.242748 hours remaining, 3763.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10000 1910.2405 10572.7694 6938.1174 95.8480 -81546.2895 732.8222 0.0000 0.0000 24446.0597 -36850.4323 310.6637 -61296.4919 -36566.1280 308.1736 169.3720 160.8977 350363.1299 -9.5041 -10.0562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE AT STEP 10500 WRITING COORDINATES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 10500 TO 310 KELVIN. PRESSURE: 10500 -792.936 -91.2226 175.625 -91.2226 218.101 71.3908 175.625 71.3908 -227.437 GPRESSURE: 10500 -799.63 -270.093 156.633 -165.171 244.186 135.742 101.639 172.199 -172.022 PRESSAVG: 10500 7.79688 16.0703 22.121 16.0703 -1.79267 14.9685 22.121 14.9685 -6.17586 GPRESSAVG: 10500 8.4356 15.2959 21.2943 14.7352 -0.740422 15.4365 23.6746 12.3489 -7.91138 TIMING: 10500 CPU: 102.264, 0.00967561/step Wall: 102.264, 0.00967561/step, 0.240546 hours remaining, 3775.386719 MB of memory in use. ENERGY: 10500 1916.9638 10591.0243 6949.5561 81.7510 -81503.7836 638.5100 0.0000 0.0000 24539.1964 -36786.7820 311.8473 -61325.9784 -36662.5712 311.3958 -267.4241 -242.4884 352011.3484 -0.0572 -0.0721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10500 WRITING COORDINATES TO DCD FILE AT STEP 11000 WRITING COORDINATES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 11000 TO 310 KELVIN. PRESSURE: 11000 288.373 279.566 -19.4208 279.566 401.018 -92.8914 -19.4208 -92.8914 672.63 GPRESSURE: 11000 301.209 130.494 -169.443 141.584 418.778 -106.649 -76.1037 4.16634 626.73 PRESSAVG: 11000 -1.24851 47.9143 -27.472 47.9143 -10.9908 0.203568 -27.472 0.203568 4.96681 GPRESSAVG: 11000 -1.47579 46.8816 -27.3386 48.4593 -11.8745 -1.01835 -28.7788 0.676858 2.39879 TIMING: 11000 CPU: 107.102, 0.00967498/step Wall: 107.102, 0.00967498/step, 0.239187 hours remaining, 3775.386719 MB of memory in use. ENERGY: 11000 1833.1356 10650.2497 6992.7462 101.1031 -81713.7595 758.1481 0.0000 0.0000 24442.4423 -36935.9345 310.6177 -61378.3768 -36803.1317 311.8533 454.0070 448.9057 348579.0368 -2.4242 -3.6505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 111.998 LDB: ============== END OF LOAD BALANCING =============== 111.998 LDB: =============== DONE WITH MIGRATION ================ 111.999 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 112.39 LDB: Largest compute 2981 load 0.041794 is 12.4% of average load 0.336241 LDB: Average compute 0.011286 is 3.4% of average load 0.336241 LDB: TIME 112.392 LOAD: AVG 0.336241 MAX 0.369736 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.39 MB LDB: TIME 112.394 LOAD: AVG 0.336241 MAX 0.369736 PROXIES: TOTAL 1130 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: TIME 112.4 LOAD: AVG 0.336241 MAX 0.354618 PROXIES: TOTAL 1123 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: ============== END OF LOAD BALANCING =============== 112.403 LDB: =============== DONE WITH MIGRATION ================ 112.405 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 11500 WRITING COORDINATES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART COORDINATES REASSIGNING VELOCITIES AT STEP 11500 TO 310 KELVIN. PRESSURE: 11500 356.937 94.973 108.147 94.973 442.529 61.1319 108.147 61.1319 424.581 GPRESSURE: 11500 436.006 -41.7397 127.743 74.1784 449.42 -6.64164 -115.101 98.6515 365.498 PRESSAVG: 11500 -1.92422 37.4974 25.2966 37.4974 -10.8594 -27.9081 25.2966 -27.9081 17.2736 GPRESSAVG: 11500 -2.46813 36.1499 25.1448 37.3201 -10.6745 -27.7832 24.0819 -27.8936 18.7153 TIMING: 11500 CPU: 111.954, 0.00970468/step Wall: 111.954, 0.00970468/step, 0.238573 hours remaining, 3775.386719 MB of memory in use. ENERGY: 11500 1942.0915 10491.5552 6938.8107 85.3836 -81560.6349 796.9196 0.0000 0.0000 24524.4809 -36781.3935 311.6603 -61305.8743 -36527.6151 310.8333 408.0155 416.9746 349503.9467 1.4967 1.8576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11500 WRITING VELOCITIES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 12000 TO 310 KELVIN. PRESSURE: 12000 -816.919 223.937 -5.29783 223.937 -582.336 -12.6856 -5.29783 -12.6856 -485.189 GPRESSURE: 12000 -766.258 198.505 -86.6419 259.407 -535.452 9.33895 -95.4582 132.889 -523.71 PRESSAVG: 12000 -7.01543 74.8415 28.8656 74.8415 4.80122 -2.77244 28.8656 -2.77244 -8.20286 GPRESSAVG: 12000 -5.81566 73.2539 28.5455 76.136 2.96562 1.04778 26.9695 -4.56794 -8.18973 TIMING: 12000 CPU: 116.782, 0.00965592/step Wall: 116.782, 0.00965592/step, 0.236034 hours remaining, 3781.386719 MB of memory in use. ENERGY: 12000 1913.2236 10320.6370 6983.7615 100.2763 -81291.9834 442.5796 0.0000 0.0000 24371.8285 -37159.6768 309.7204 -61531.5054 -37064.1721 311.2776 -628.1479 -608.4733 350680.8402 -3.4724 -3.6799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE AT STEP 12500 WRITING COORDINATES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 12500 TO 310 KELVIN. PRESSURE: 12500 -184.911 50.5755 -97.7509 50.5755 396.963 -61.3806 -97.7509 -61.3806 313.296 GPRESSURE: 12500 -130.488 74.4508 -110.93 3.4192 282.807 73.3084 51.1293 -25.9185 362.667 PRESSAVG: 12500 17.8382 30.9934 81.5759 30.9934 -4.50972 52.7452 81.5759 52.7452 -12.8428 GPRESSAVG: 12500 16.1737 30.5678 82.1263 28.7754 -5.41242 52.4487 81.864 51.4429 -11.8245 TIMING: 12500 CPU: 121.605, 0.00964693/step Wall: 121.605, 0.00964693/step, 0.234474 hours remaining, 3781.386719 MB of memory in use. ENERGY: 12500 1895.9434 10482.7375 6962.6099 90.4627 -81614.2017 540.7239 0.0000 0.0000 24620.2973 -37021.4269 312.8779 -61641.7242 -36788.1514 310.0083 175.1160 171.6619 350006.4530 0.1619 -0.3544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 LDB: ============= START OF LOAD BALANCING ============== 127.45 LDB: ============== END OF LOAD BALANCING =============== 127.451 LDB: =============== DONE WITH MIGRATION ================ 127.451 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 127.835 LDB: Largest compute 1118 load 0.042091 is 12.6% of average load 0.335252 LDB: Average compute 0.011287 is 3.4% of average load 0.335252 LDB: TIME 127.839 LOAD: AVG 0.335252 MAX 0.363233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3781.39 MB LDB: TIME 127.84 LOAD: AVG 0.335252 MAX 0.363233 PROXIES: TOTAL 1123 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3781.39 MB LDB: TIME 127.845 LOAD: AVG 0.335252 MAX 0.353494 PROXIES: TOTAL 1119 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3781.39 MB LDB: ============== END OF LOAD BALANCING =============== 127.847 LDB: =============== DONE WITH MIGRATION ================ 127.85 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 13000 WRITING COORDINATES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 13000 TO 310 KELVIN. PRESSURE: 13000 -170.805 -105.332 -332.052 -105.332 112.958 140.257 -332.052 140.257 540.103 GPRESSURE: 13000 3.4994 -42.6379 -257.453 59.4346 91.1167 122.075 -229.791 184.304 613.036 PRESSAVG: 13000 -3.49721 9.96232 79.5703 9.96232 9.23236 29.6501 79.5703 29.6501 11.8224 GPRESSAVG: 13000 -4.34315 10.9277 78.6394 10.8432 9.37157 29.2035 77.5789 28.6954 11.2382 TIMING: 13000 CPU: 126.453, 0.00969626/step Wall: 126.453, 0.00969626/step, 0.234326 hours remaining, 3781.386719 MB of memory in use. ENERGY: 13000 1953.5084 10432.2655 6954.2144 93.4906 -81496.4622 626.5178 0.0000 0.0000 24599.3405 -36837.1250 312.6116 -61436.4655 -36454.3028 309.3212 160.7519 235.8842 349840.6081 5.8525 5.4222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE AT STEP 13500 WRITING COORDINATES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 13500 TO 310 KELVIN. PRESSURE: 13500 18.9997 116.483 21.6752 116.483 -419.639 194.392 21.6752 194.392 -585.578 GPRESSURE: 13500 38.684 11.7578 -119.269 81.4323 -437.3 247.261 -122.425 260.394 -573.188 PRESSAVG: 13500 1.85673 1.12642 29.7006 1.12642 2.19656 -26.8006 29.7006 -26.8006 -5.66878 GPRESSAVG: 13500 2.49648 0.635494 29.3984 1.82706 -1.03631 -29.2587 30.7423 -26.9544 -7.86126 TIMING: 13500 CPU: 131.313, 0.00971983/step Wall: 131.313, 0.00971983/step, 0.233546 hours remaining, 3787.386719 MB of memory in use. ENERGY: 13500 1891.2328 10491.1664 6904.3590 78.4873 -81429.8908 465.6993 0.0000 0.0000 24356.5189 -37242.4271 309.5258 -61598.9460 -37142.3164 310.9065 -328.7392 -323.9347 349498.0614 -0.5385 -2.1337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13500 WRITING COORDINATES TO DCD FILE AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 14000 TO 310 KELVIN. PRESSURE: 14000 -433.326 -89.7212 -131.538 -89.7212 90.6371 -18.6758 -131.538 -18.6758 -34.0021 GPRESSURE: 14000 -431.685 -78.7502 -81.889 -149.855 45.4787 -229.115 -136.245 -15.7539 101.643 PRESSAVG: 14000 0.443514 17.0602 -8.69455 17.0602 23.3817 50.1366 -8.69455 50.1366 6.70461 GPRESSAVG: 14000 0.740942 15.6805 -7.1023 17.3589 22.9453 49.848 -8.37628 50.7485 7.17825 TIMING: 14000 CPU: 136.1, 0.0095723/step Wall: 136.1, 0.0095723/step, 0.228672 hours remaining, 3787.386719 MB of memory in use. ENERGY: 14000 1952.3761 10552.3377 6960.1485 79.6108 -81491.9206 474.7276 0.0000 0.0000 24573.1162 -36899.6036 312.2784 -61472.7198 -36660.5833 309.9850 -125.5636 -94.8543 349266.2243 10.1766 10.2882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 REASSIGNING VELOCITIES AT STEP 14500 TO 310 KELVIN. PRESSURE: 14500 -217.791 -157.3 29.5098 -157.3 -196.69 43.6952 29.5098 43.6952 -385.528 GPRESSURE: 14500 -325.141 -161.961 -43.3714 -282.131 -192.137 -86.384 24.7274 90.7863 -162.14 PRESSAVG: 14500 13.458 53.7094 -35.5357 53.7094 4.1363 -26.9971 -35.5357 -26.9971 -11.2599 GPRESSAVG: 14500 14.0999 50.063 -36.63 54.9019 2.7151 -27.3993 -36.0355 -25.3775 -8.62845 TIMING: 14500 CPU: 140.89, 0.00958081/step Wall: 140.89, 0.00958081/step, 0.227544 hours remaining, 3787.386719 MB of memory in use. ENERGY: 14500 1955.9082 10389.9515 6976.8096 97.4142 -81404.2650 559.5629 0.0000 0.0000 24460.1231 -36964.4956 310.8424 -61424.6187 -36753.5981 310.5305 -266.6698 -226.4724 349503.7321 2.1115 2.7289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 WRITING COORDINATES TO DCD FILE AT STEP 14500 WRITING COORDINATES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 143.024 LDB: ============== END OF LOAD BALANCING =============== 143.024 LDB: =============== DONE WITH MIGRATION ================ 143.025 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 143.41 LDB: Largest compute 1774 load 0.040272 is 12.0% of average load 0.336315 LDB: Average compute 0.011298 is 3.4% of average load 0.336315 LDB: TIME 143.412 LOAD: AVG 0.336315 MAX 0.367009 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 143.415 LOAD: AVG 0.336315 MAX 0.367009 PROXIES: TOTAL 1119 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 143.418 LOAD: AVG 0.336315 MAX 0.354673 PROXIES: TOTAL 1120 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 143.42 LDB: =============== DONE WITH MIGRATION ================ 143.423 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 15000 WRITING COORDINATES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 15000 TO 310 KELVIN. PRESSURE: 15000 -120.765 63.8747 -470.507 63.8747 413.685 170.678 -470.507 170.678 -185.718 GPRESSURE: 15000 -59.0701 115.699 -432.721 103.924 432.418 88.7034 -479.933 1.74478 -167.143 PRESSAVG: 15000 -5.0406 27.6164 -20.1539 27.6164 -3.94964 -18.7113 -20.1539 -18.7113 1.33079 GPRESSAVG: 15000 -5.40793 29.3131 -22.5518 26.4477 -2.60447 -18.9515 -18.8686 -19.9394 1.62768 TIMING: 15000 CPU: 145.831, 0.00988302/step Wall: 145.831, 0.00988302/step, 0.233349 hours remaining, 3787.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15000 1931.9416 10575.9727 6985.9444 88.4091 -81303.3988 529.1767 0.0000 0.0000 24155.6298 -37036.3245 306.9729 -61191.9543 -36929.8657 311.3512 35.7339 68.7349 349260.2202 -2.5532 -2.1282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 REASSIGNING VELOCITIES AT STEP 15500 TO 310 KELVIN. PRESSURE: 15500 -176.668 200.424 -53.0448 200.424 208.761 275.012 -53.0448 275.012 -421.071 GPRESSURE: 15500 -155.369 135.106 94.3743 319.203 155.793 215.905 -151.095 254.549 -365.612 PRESSAVG: 15500 -3.68929 23.671 -20.6989 23.671 8.25728 -19.0959 -20.6989 -19.0959 -12.743 GPRESSAVG: 15500 -4.45733 23.617 -20.9545 25.4401 8.61292 -18.2802 -24.0041 -18.3849 -14.477 TIMING: 15500 CPU: 150.63, 0.00959677/step Wall: 150.63, 0.00959677/step, 0.225258 hours remaining, 3787.386719 MB of memory in use. ENERGY: 15500 1877.8438 10516.5691 6909.8308 88.6514 -81443.9842 681.9933 0.0000 0.0000 24363.3661 -37005.7297 309.6128 -61369.0957 -36846.9678 310.0979 -129.6594 -121.7295 349969.1501 -2.7250 -3.4405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15500 WRITING COORDINATES TO DCD FILE AT STEP 15500 WRITING COORDINATES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 16000 WRITING COORDINATES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 16000 TO 310 KELVIN. PRESSURE: 16000 -651.525 271.805 199.221 271.805 -59.1581 185.935 199.221 185.935 -337.755 GPRESSURE: 16000 -606.153 278.719 313.566 299.994 -19.9419 162.957 99.2538 101.817 -277.367 PRESSAVG: 16000 3.50723 18.57 -15.5347 18.57 -8.34645 -18.3322 -15.5347 -18.3322 7.61074 GPRESSAVG: 16000 3.89105 18.4113 -14.6826 20.3629 -8.73253 -17.6572 -17.0919 -16.3901 6.31224 TIMING: 16000 CPU: 155.506, 0.00975181/step Wall: 155.506, 0.00975181/step, 0.227542 hours remaining, 3787.386719 MB of memory in use. ENERGY: 16000 1906.3975 10403.5955 7014.9456 89.8989 -81279.1789 503.8060 0.0000 0.0000 24362.1045 -36998.4310 309.5968 -61360.5355 -36796.3081 309.9900 -349.4792 -301.1542 349798.2098 0.9238 0.4903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 158.473 LDB: ============== END OF LOAD BALANCING =============== 158.473 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 158.475 LDB: ============= START OF LOAD BALANCING ============== 158.865 LDB: Largest compute 3151 load 0.042400 is 12.6% of average load 0.337096 LDB: Average compute 0.011308 is 3.4% of average load 0.337096 LDB: TIME 158.868 LOAD: AVG 0.337096 MAX 0.366743 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 158.87 LOAD: AVG 0.337096 MAX 0.366743 PROXIES: TOTAL 1120 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 158.876 LOAD: AVG 0.337096 MAX 0.355335 PROXIES: TOTAL 1116 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 158.879 LDB: =============== DONE WITH MIGRATION ================ 158.881 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 16500 WRITING COORDINATES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 16500 TO 310 KELVIN. PRESSURE: 16500 -468.044 391.59 -54.2464 391.59 -664.796 -166.103 -54.2464 -166.103 -132.824 GPRESSURE: 16500 -418.291 302.315 -126.966 524.689 -572.663 -59.5861 -75.5451 -213.615 -139.027 PRESSAVG: 16500 26.9058 -4.88029 -21.4165 -4.88029 1.57247 7.20998 -21.4165 7.20998 9.22903 GPRESSAVG: 16500 26.5649 -3.90831 -20.874 -6.23969 1.59816 5.60576 -22.1418 7.39561 9.29368 TIMING: 16500 CPU: 160.341, 0.00967131/step Wall: 160.341, 0.00967131/step, 0.224321 hours remaining, 3787.386719 MB of memory in use. ENERGY: 16500 1949.4277 10484.3131 6936.7304 97.8879 -81292.5264 444.2386 0.0000 0.0000 24297.9841 -37081.9446 308.7819 -61379.9287 -36913.0260 309.4300 -421.8880 -376.6606 350223.4121 12.5691 12.4856 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16500 WRITING COORDINATES TO DCD FILE AT STEP 17000 WRITING COORDINATES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 17000 TO 310 KELVIN. PRESSURE: 17000 -667.959 18.6344 69.5753 18.6344 -802.895 -15.333 69.5753 -15.333 -400.214 GPRESSURE: 17000 -613.856 17.2674 126.282 -70.602 -820.879 -132.448 302.39 -72.5535 -391.655 PRESSAVG: 17000 -3.95218 8.97489 -59.3142 8.97489 -1.47732 -20.4548 -59.3142 -20.4548 6.9764 GPRESSAVG: 17000 -3.69898 8.98564 -58.4382 9.03629 -2.65441 -19.2691 -60.6051 -19.9734 8.35659 TIMING: 17000 CPU: 165.188, 0.00969249/step Wall: 165.188, 0.00969249/step, 0.223466 hours remaining, 3793.386719 MB of memory in use. ENERGY: 17000 1879.1920 10538.1151 6954.4547 93.1497 -81408.1836 462.4490 0.0000 0.0000 24297.9236 -37182.8995 308.7812 -61480.8231 -37133.3367 311.0188 -623.6892 -608.7965 350430.0851 0.5156 0.6677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 REASSIGNING VELOCITIES AT STEP 17500 TO 310 KELVIN. PRESSURE: 17500 257.237 345.847 -64.7387 345.847 130.501 109.665 -64.7387 109.665 610.08 GPRESSURE: 17500 321.772 202.441 -22.7806 466.686 182.175 58.9785 -106.259 189.702 536.389 PRESSAVG: 17500 -9.61186 -23.031 9.22556 -23.031 7.72092 -31.5144 9.22556 -31.5144 -4.63844 GPRESSAVG: 17500 -9.69111 -24.1016 10.618 -22.1934 8.10991 -31.2136 8.02985 -30.9963 -4.0869 TIMING: 17500 CPU: 170.018, 0.00966155/step Wall: 170.018, 0.00966155/step, 0.221411 hours remaining, 3793.386719 MB of memory in use. ENERGY: 17500 1891.9135 10454.6211 6956.1524 90.4757 -81834.6825 745.9569 0.0000 0.0000 24518.4679 -37177.0949 311.5839 -61695.5628 -36950.2770 309.9459 332.6061 346.7786 348221.0927 -2.1765 -1.8894 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 WRITING COORDINATES TO DCD FILE AT STEP 17500 WRITING COORDINATES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 173.969 LDB: ============== END OF LOAD BALANCING =============== 173.969 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 173.971 LDB: ============= START OF LOAD BALANCING ============== 174.359 LDB: Largest compute 112 load 0.041041 is 12.2% of average load 0.335390 LDB: Average compute 0.011289 is 3.4% of average load 0.335390 LDB: TIME 174.363 LOAD: AVG 0.33539 MAX 0.375291 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 174.364 LOAD: AVG 0.33539 MAX 0.375291 PROXIES: TOTAL 1116 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 174.37 LOAD: AVG 0.33539 MAX 0.353682 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 174.372 LDB: =============== DONE WITH MIGRATION ================ 174.375 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 18000 WRITING COORDINATES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 18000 TO 310 KELVIN. PRESSURE: 18000 56.8668 -178.999 -141.341 -178.999 -153.526 -307.616 -141.341 -307.616 -210.299 GPRESSURE: 18000 -15.5831 -109.071 -88.8776 -260.837 -86.1294 -264.25 -3.34274 -322.568 -151.794 PRESSAVG: 18000 5.6375 20.1698 12.6108 20.1698 -9.42302 10.0308 12.6108 10.0308 15.7724 GPRESSAVG: 18000 4.96257 18.561 11.5467 22.2716 -9.27193 11.4119 12.166 9.75685 14.4191 TIMING: 18000 CPU: 174.872, 0.00970685/step Wall: 174.872, 0.00970685/step, 0.221101 hours remaining, 3799.386719 MB of memory in use. ENERGY: 18000 1883.2901 10475.2695 6936.6771 86.1754 -81669.7820 706.7315 0.0000 0.0000 24476.0021 -37105.6363 311.0442 -61581.6384 -36955.5062 309.4768 -102.3192 -84.5023 351837.0776 3.9956 3.3699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE AT STEP 18500 WRITING COORDINATES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 18500 TO 310 KELVIN. PRESSURE: 18500 -83.9732 -103.651 153.539 -103.651 73.4867 -473.914 153.539 -473.914 164.154 GPRESSURE: 18500 -52.3017 -163.929 95.738 -192.719 96.1664 -359.61 -5.16678 -332.689 168.39 PRESSAVG: 18500 -9.70009 -24.7597 -7.47717 -24.7597 7.07685 34.5477 -7.47717 34.5477 0.790169 GPRESSAVG: 18500 -9.84411 -24.0964 -6.29636 -24.0168 9.20366 33.5239 -7.79726 35.5043 -0.0809062 TIMING: 18500 CPU: 179.676, 0.00960802/step Wall: 179.676, 0.00960802/step, 0.217515 hours remaining, 3805.386719 MB of memory in use. ENERGY: 18500 1910.9932 10530.7137 6961.7533 94.0134 -81499.1367 742.0496 0.0000 0.0000 24512.3737 -36747.2399 311.5064 -61259.6136 -36441.5793 310.2152 51.2225 70.7516 350981.3279 -0.6110 -0.2405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18500 WRITING COORDINATES TO DCD FILE AT STEP 19000 WRITING COORDINATES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 19000 TO 310 KELVIN. PRESSURE: 19000 243.249 275.589 198.182 275.589 -315.524 -32.8583 198.182 -32.8583 -511.669 GPRESSURE: 19000 108.968 342.559 103.905 87.8674 -350.012 30.2688 346.809 -148.143 -352.572 PRESSAVG: 19000 11.9008 22.6543 -78.8694 22.6543 8.14397 -13.9228 -78.8694 -13.9228 -0.741044 GPRESSAVG: 19000 11.743 23.5166 -80.4431 23.211 7.83153 -13.8283 -78.362 -14.7112 -0.750357 TIMING: 19000 CPU: 184.498, 0.00964354/step Wall: 184.498, 0.00964354/step, 0.21698 hours remaining, 3805.386719 MB of memory in use. ENERGY: 19000 1933.1924 10395.4358 6891.8375 103.0918 -81420.7902 611.0616 0.0000 0.0000 24450.1327 -37036.0384 310.7155 -61486.1710 -36981.0463 310.7182 -194.6480 -197.8720 351519.5465 6.4346 6.2747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 189.403 LDB: ============== END OF LOAD BALANCING =============== 189.403 LDB: =============== DONE WITH MIGRATION ================ 189.404 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 189.791 LDB: Largest compute 114 load 0.042560 is 12.7% of average load 0.336249 LDB: Average compute 0.011286 is 3.4% of average load 0.336249 LDB: TIME 189.795 LOAD: AVG 0.336249 MAX 0.372616 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 189.796 LOAD: AVG 0.336249 MAX 0.372616 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3805.39 MB LDB: TIME 189.802 LOAD: AVG 0.336249 MAX 0.354558 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 189.804 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 189.807 REASSIGNING VELOCITIES AT STEP 19500 TO 310 KELVIN. PRESSURE: 19500 -212.711 87.0393 -114.478 87.0393 -188.898 -61.6967 -114.478 -61.6967 -230.991 GPRESSURE: 19500 -66.9972 117.568 -76.2384 22.1228 -281.573 -262.261 -178.655 -49.0088 -299.639 PRESSAVG: 19500 -3.2328 14.246 8.33714 14.246 -0.0693652 -49.0039 8.33714 -49.0039 20.1994 GPRESSAVG: 19500 -2.42022 13.9531 7.61904 15.1843 -1.00933 -50.8222 8.49895 -50.2535 18.4027 TIMING: 19500 CPU: 189.342, 0.00968793/step Wall: 189.342, 0.00968793/step, 0.216633 hours remaining, 3811.386719 MB of memory in use. ENERGY: 19500 1903.2967 10496.2987 6924.5683 92.9491 -81573.7628 648.1542 0.0000 0.0000 24244.4074 -37264.0885 308.1011 -61508.4958 -37146.1766 310.3564 -210.8666 -216.0695 350061.0695 5.6324 4.9910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19500 WRITING COORDINATES TO DCD FILE AT STEP 19500 WRITING COORDINATES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 20000 TO 310 KELVIN. PRESSURE: 20000 228.173 38.2232 141.558 38.2232 292.411 -233.041 141.558 -233.041 -255.973 GPRESSURE: 20000 233.703 62.3442 42.6481 128.18 300.545 -354.262 271.843 -286.38 -159.057 PRESSAVG: 20000 18.8714 -9.11369 7.0073 -9.11369 5.09011 -43.1351 7.0073 -43.1351 21.3273 GPRESSAVG: 20000 14.9608 -10.8799 6.17583 -9.31839 6.64446 -43.2924 7.30807 -44.9922 22.5291 TIMING: 20000 CPU: 194.186, 0.00968903/step Wall: 194.186, 0.00968903/step, 0.215312 hours remaining, 3817.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20000 1898.4889 10441.6760 6911.6171 97.8632 -81276.1697 602.7071 0.0000 0.0000 24361.3852 -36962.4323 309.5877 -61323.8174 -36757.0512 309.6946 88.2036 125.0639 350224.6935 15.0962 14.7114 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE AT STEP 20500 WRITING COORDINATES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 20500 TO 310 KELVIN. PRESSURE: 20500 -53.6467 -443.5 -250.487 -443.5 536.857 -198.771 -250.487 -198.771 -187.294 GPRESSURE: 20500 135.113 -217.317 -224.759 -519.907 325.025 -162.609 -387.445 -119.26 -149.167 PRESSAVG: 20500 -12.5447 25.6939 22.5926 25.6939 11.1535 50.7284 22.5926 50.7284 -6.86261 GPRESSAVG: 20500 -13.0672 23.4102 24.666 25.4162 10.8174 51.1339 23.1633 49.6788 -6.91929 TIMING: 20500 CPU: 198.988, 0.00960343/step Wall: 198.988, 0.00960343/step, 0.212076 hours remaining, 3817.386719 MB of memory in use. ENERGY: 20500 1857.4709 10559.4915 6928.4624 80.1169 -81336.5274 514.2886 0.0000 0.0000 24350.3450 -37046.3523 309.4474 -61396.6972 -36930.5114 310.4501 98.6387 103.6569 350559.5644 -2.7513 -3.0564 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 LDB: ============= START OF LOAD BALANCING ============== 204.803 LDB: ============== END OF LOAD BALANCING =============== 204.803 LDB: =============== DONE WITH MIGRATION ================ 204.804 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 205.185 LDB: Largest compute 1118 load 0.042008 is 12.6% of average load 0.334588 LDB: Average compute 0.011265 is 3.4% of average load 0.334588 LDB: TIME 205.188 LOAD: AVG 0.334588 MAX 0.36565 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 205.19 LOAD: AVG 0.334588 MAX 0.36565 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 205.195 LOAD: AVG 0.334588 MAX 0.352551 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 205.197 LDB: =============== DONE WITH MIGRATION ================ 205.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 21000 WRITING COORDINATES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 21000 TO 310 KELVIN. PRESSURE: 21000 14.806 -90.9406 -234.178 -90.9406 584.637 -275.873 -234.178 -275.873 853.077 GPRESSURE: 21000 17.1454 52.4105 -141.245 -105.896 631.775 -197.593 -243.657 -129.499 853.2 PRESSAVG: 21000 17.0945 4.31491 -44.4451 4.31491 6.51293 12.7948 -44.4451 12.7948 11.6255 GPRESSAVG: 21000 14.5284 4.78018 -43.0671 5.62756 6.6669 11.6347 -42.378 14.4219 13.8381 TIMING: 21000 CPU: 203.785, 0.00959483/step Wall: 203.785, 0.00959483/step, 0.210553 hours remaining, 3823.386719 MB of memory in use. ENERGY: 21000 1851.1962 10400.3163 6903.4390 96.9761 -81562.4785 633.5461 0.0000 0.0000 24391.6230 -37285.3817 309.9719 -61677.0047 -37280.2909 310.1585 484.1735 500.7068 350370.9219 11.7443 11.6778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 WRITING COORDINATES TO DCD FILE AT STEP 21500 WRITING COORDINATES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 21500 TO 310 KELVIN. PRESSURE: 21500 65.6149 66.4357 3.27071 66.4357 376.745 193.992 3.27071 193.992 12.2423 GPRESSURE: 21500 122.072 180.822 -134.79 -100.368 322.707 93.7843 120.443 255.907 57.3494 PRESSAVG: 21500 -14.9591 -33.9202 52.752 -33.9202 0.41151 -2.57874 52.752 -2.57874 -18.7117 GPRESSAVG: 21500 -16.1183 -35.6165 53.9306 -34.0653 -0.623113 -3.40117 51.6867 -3.50756 -18.1471 TIMING: 21500 CPU: 208.567, 0.0095627/step Wall: 208.567, 0.0095627/step, 0.20852 hours remaining, 3823.386719 MB of memory in use. ENERGY: 21500 1878.3043 10354.3532 6895.6298 104.5480 -81280.3532 555.1933 0.0000 0.0000 24431.8148 -37060.5098 310.4827 -61492.3246 -36888.5699 308.7983 151.5340 167.3760 351184.1054 -11.0864 -11.6295 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21500 WRITING COORDINATES TO DCD FILE AT STEP 22000 WRITING COORDINATES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 22000 TO 310 KELVIN. PRESSURE: 22000 -217.527 180.716 55.6954 180.716 -328.425 78.4724 55.6954 78.4724 -563.974 GPRESSURE: 22000 -141.084 84.1494 182.465 151.589 -457.981 38.9992 74.5708 130.314 -472.43 PRESSAVG: 22000 10.4012 37.707 30.3756 37.707 14.6547 20.2525 30.3756 20.2525 -3.98664 GPRESSAVG: 22000 9.8525 37.6037 32.0267 39.126 14.1124 19.7624 30.4103 20.8341 -3.84213 TIMING: 22000 CPU: 213.368, 0.00960203/step Wall: 213.368, 0.00960203/step, 0.208044 hours remaining, 3823.386719 MB of memory in use. ENERGY: 22000 1953.1506 10340.1072 6950.9037 77.4918 -81427.8993 602.4572 0.0000 0.0000 24403.4564 -37100.3324 310.1223 -61503.7887 -36874.9981 309.9595 -369.9752 -357.1649 350904.2603 7.0231 6.7076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 WRITING COORDINATES TO DCD FILE AT STEP 22500 WRITING COORDINATES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 22500 TO 310 KELVIN. PRESSURE: 22500 270.035 112.165 -125.298 112.165 188.211 2.80225 -125.298 2.80225 -249.837 GPRESSURE: 22500 259.536 36.9871 -63.0857 138.806 305.792 81.1855 -66.6812 10.1333 -302.068 PRESSAVG: 22500 -7.30338 37.3644 13.4646 37.3644 8.94277 -1.62964 13.4646 -1.62964 14.5591 GPRESSAVG: 22500 -8.38766 37.6829 12.1686 36.3361 6.0069 -1.9937 13.8808 -4.35217 13.5109 TIMING: 22500 CPU: 218.182, 0.00962785/step Wall: 218.182, 0.00962785/step, 0.207266 hours remaining, 3823.386719 MB of memory in use. ENERGY: 22500 1878.8283 10344.2243 6894.0847 94.9272 -81257.1531 682.2295 0.0000 0.0000 24317.9899 -37044.8691 309.0362 -61362.8590 -36894.7690 309.2006 69.4695 87.7532 350770.7173 5.3995 3.7100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 LDB: ============= START OF LOAD BALANCING ============== 220.187 LDB: ============== END OF LOAD BALANCING =============== 220.187 LDB: =============== DONE WITH MIGRATION ================ 220.188 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 220.571 LDB: Largest compute 114 load 0.044109 is 13.2% of average load 0.334657 LDB: Average compute 0.011294 is 3.4% of average load 0.334657 LDB: TIME 220.573 LOAD: AVG 0.334657 MAX 0.365161 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 220.576 LOAD: AVG 0.334657 MAX 0.365161 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 220.579 LOAD: AVG 0.334657 MAX 0.352838 PROXIES: TOTAL 1115 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 220.582 LDB: =============== DONE WITH MIGRATION ================ 220.584 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 23000 WRITING COORDINATES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 23000 TO 310 KELVIN. PRESSURE: 23000 -37.5182 185.277 -278.257 185.277 24.1376 79.3281 -278.257 79.3281 -99.4626 GPRESSURE: 23000 -27.2079 92.5447 -278.159 118.398 21.9902 66.9726 -239.274 126.659 -5.86974 PRESSAVG: 23000 17.3966 -19.7681 -13.735 -19.7681 -2.74268 -9.49385 -13.735 -9.49385 15.4551 GPRESSAVG: 23000 15.6713 -18.7548 -15.042 -20.7014 -2.79577 -8.66534 -13.0711 -11.4847 14.831 TIMING: 23000 CPU: 223.01, 0.00965672/step Wall: 223.01, 0.00965672/step, 0.206546 hours remaining, 3823.386719 MB of memory in use. ENERGY: 23000 1984.5143 10361.9959 6941.9366 101.9410 -81289.1827 560.7107 0.0000 0.0000 24403.8567 -36934.2275 310.1274 -61338.0842 -36817.6963 310.5791 -37.6144 -3.6958 349894.8766 10.0364 9.2355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 REASSIGNING VELOCITIES AT STEP 23500 TO 310 KELVIN. PRESSURE: 23500 519.204 101.374 -241.426 101.374 233.291 -15.0747 -241.426 -15.0747 398.457 GPRESSURE: 23500 434.076 58.4478 -257.348 115.853 329.181 -33.4087 -102.226 -63.8123 454.465 PRESSAVG: 23500 -3.48843 39.4322 -26.301 39.4322 -6.21644 45.6572 -26.301 45.6572 -4.77782 GPRESSAVG: 23500 -2.98055 38.5726 -23.871 39.4924 -8.49035 45.0159 -25.0081 45.4318 -3.74046 TIMING: 23500 CPU: 227.798, 0.00957621/step Wall: 227.798, 0.00957621/step, 0.203495 hours remaining, 3829.386719 MB of memory in use. ENERGY: 23500 1954.8585 10488.3340 6893.6648 101.1425 -81306.4752 647.5267 0.0000 0.0000 24327.1374 -36893.8112 309.1524 -61220.9486 -36718.5494 310.5901 383.6506 405.9073 350672.8354 -4.8276 -5.0705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23500 WRITING COORDINATES TO DCD FILE AT STEP 23500 WRITING COORDINATES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 24000 WRITING COORDINATES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 24000 TO 310 KELVIN. PRESSURE: 24000 512.014 -502.56 -167.383 -502.56 139.968 -23.3313 -167.383 -23.3313 408.048 GPRESSURE: 24000 465.939 -371.532 -121.893 -405.293 156.558 20.1807 -163.377 44.1718 490.081 PRESSAVG: 24000 -5.80311 28.5267 -11.9816 28.5267 2.47799 50.9561 -11.9816 50.9561 8.64186 GPRESSAVG: 24000 -5.28156 29.9183 -10.6006 25.5543 3.35107 51.0581 -11.5791 51.3641 9.30623 TIMING: 24000 CPU: 232.62, 0.00964331/step Wall: 232.62, 0.00964331/step, 0.203581 hours remaining, 3829.386719 MB of memory in use. ENERGY: 24000 1926.0754 10324.1803 6978.2779 91.0581 -81448.1468 603.9601 0.0000 0.0000 24086.9748 -37437.6203 306.1004 -61524.5950 -37347.1769 309.9652 353.3434 370.8592 351652.1463 1.7722 2.4586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 235.585 LDB: ============== END OF LOAD BALANCING =============== 235.586 LDB: =============== DONE WITH MIGRATION ================ 235.587 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 235.968 LDB: Largest compute 109 load 0.042193 is 12.6% of average load 0.334208 LDB: Average compute 0.011298 is 3.4% of average load 0.334208 LDB: TIME 235.971 LOAD: AVG 0.334208 MAX 0.360638 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 235.973 LOAD: AVG 0.334208 MAX 0.360638 PROXIES: TOTAL 1115 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: TIME 235.977 LOAD: AVG 0.334208 MAX 0.352177 PROXIES: TOTAL 1116 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 235.98 LDB: =============== DONE WITH MIGRATION ================ 235.982 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 24500 TO 310 KELVIN. PRESSURE: 24500 -832.282 -49.0829 -288.421 -49.0829 -147.893 123.676 -288.421 123.676 -172.322 GPRESSURE: 24500 -642.812 -41.7731 -210.976 -195.346 -219.381 137.39 -241.248 100.419 -136.507 PRESSAVG: 24500 4.99355 -13.0386 -29.2165 -13.0386 -3.42666 71.8094 -29.2165 71.8094 -2.75452 GPRESSAVG: 24500 3.5273 -12.3656 -29.9484 -14.4445 -2.14471 72.3043 -27.5319 71.8729 -3.81592 TIMING: 24500 CPU: 237.43, 0.00961974/step Wall: 237.43, 0.00961974/step, 0.201747 hours remaining, 3835.386719 MB of memory in use. ENERGY: 24500 1925.3059 10396.2232 6924.5200 94.5518 -81042.4561 379.7248 0.0000 0.0000 24521.0781 -36801.0524 311.6171 -61322.1305 -36591.9977 308.9358 -384.1657 -332.9000 352082.6191 -0.3959 -0.8111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24500 WRITING COORDINATES TO DCD FILE AT STEP 24500 WRITING COORDINATES TO RESTART FILE AT STEP 24500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 25000 WRITING COORDINATES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 25000 TO 310 KELVIN. PRESSURE: 25000 184.817 129.778 -79.2205 129.778 -352.591 -69.2319 -79.2205 -69.2319 530.697 GPRESSURE: 25000 281.355 -53.8792 -149.949 79.453 -448.868 -69.742 -173.671 -47.5982 596.054 PRESSAVG: 25000 16.5082 -10.7149 -57.1435 -10.7149 15.0005 -12.7993 -57.1435 -12.7993 4.54041 GPRESSAVG: 25000 16.848 -10.5025 -55.738 -10.2432 16.63 -13.3023 -59.8027 -11.3758 6.58901 TIMING: 25000 CPU: 242.255, 0.00965177/step Wall: 242.255, 0.00965177/step, 0.201078 hours remaining, 3835.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 25000 1909.8949 10494.7483 6976.0763 98.7063 -81275.3506 554.1812 0.0000 0.0000 24361.0160 -36880.7275 309.5830 -61241.7435 -36707.7001 310.6123 120.9743 142.8471 351300.3450 12.0164 13.3556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 REASSIGNING VELOCITIES AT STEP 25500 TO 310 KELVIN. PRESSURE: 25500 278.082 -266.173 -38.5766 -266.173 507.454 372.522 -38.5766 372.522 80.1499 GPRESSURE: 25500 337.189 -340.729 -32.2679 -293.098 415.201 304.298 19.7294 300.315 305.043 PRESSAVG: 25500 -0.998363 -25.4975 -56.3162 -25.4975 1.24422 17.7423 -56.3162 17.7423 5.74032 GPRESSAVG: 25500 0.113257 -25.0992 -56.2895 -24.9471 0.779509 16.3567 -54.2967 17.1293 4.61758 TIMING: 25500 CPU: 247.017, 0.00952348/step Wall: 247.017, 0.00952348/step, 0.197083 hours remaining, 3835.386719 MB of memory in use. ENERGY: 25500 1926.1492 10407.0752 6915.3485 92.7203 -81507.5379 610.5172 0.0000 0.0000 24610.0603 -36945.6672 312.7478 -61555.7275 -36550.1021 309.0590 288.5618 352.4776 350441.8781 1.9954 1.8368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 WRITING COORDINATES TO DCD FILE AT STEP 25500 WRITING COORDINATES TO RESTART FILE AT STEP 25500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 250.952 LDB: ============== END OF LOAD BALANCING =============== 250.952 LDB: =============== DONE WITH MIGRATION ================ 250.953 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 251.34 LDB: Largest compute 1118 load 0.040261 is 12.0% of average load 0.336211 LDB: Average compute 0.011314 is 3.4% of average load 0.336211 LDB: TIME 251.343 LOAD: AVG 0.336211 MAX 0.372721 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.39 MB LDB: TIME 251.345 LOAD: AVG 0.336211 MAX 0.372721 PROXIES: TOTAL 1116 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: TIME 251.349 LOAD: AVG 0.336211 MAX 0.354603 PROXIES: TOTAL 1115 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: ============== END OF LOAD BALANCING =============== 251.352 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 251.355 WRITING COORDINATES TO DCD FILE AT STEP 26000 WRITING COORDINATES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 26000 TO 310 KELVIN. PRESSURE: 26000 -93.0591 173.288 42.4247 173.288 22.7523 -233.781 42.4247 -233.781 -342.006 GPRESSURE: 26000 -49.115 277.844 55.333 160.65 111.219 -133.516 12.7825 -168.477 -335.132 PRESSAVG: 26000 8.50411 17.6911 -6.21354 17.6911 -5.59989 -11.637 -6.21354 -11.637 -8.78781 GPRESSAVG: 26000 8.22831 17.2537 -7.11313 16.1129 -4.23163 -14.2543 -5.23888 -12.3972 -8.98059 TIMING: 26000 CPU: 251.857, 0.00967983/step Wall: 251.857, 0.00967983/step, 0.198974 hours remaining, 3841.386719 MB of memory in use. ENERGY: 26000 1889.6134 10360.0189 6860.7853 93.4997 -81866.7441 782.4882 0.0000 0.0000 24448.7949 -37431.5437 310.6985 -61880.3386 -37145.2370 308.2604 -137.4375 -91.0095 350328.2908 -1.9612 -1.6613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 REASSIGNING VELOCITIES AT STEP 26500 TO 310 KELVIN. PRESSURE: 26500 -566.074 -35.1747 74.0444 -35.1747 -293.016 -21.9963 74.0444 -21.9963 -557.833 GPRESSURE: 26500 -593.75 -17.254 0.740896 112.858 -245.814 -75.262 129.553 40.0236 -547.961 PRESSAVG: 26500 -11.1075 -23.1772 4.7335 -23.1772 3.46888 -33.9869 4.7335 -33.9869 5.3768 GPRESSAVG: 26500 -9.24313 -23.111 3.38191 -21.49 1.62721 -34.3215 3.76523 -37.4861 5.67813 TIMING: 26500 CPU: 256.652, 0.0095906/step Wall: 256.652, 0.0095906/step, 0.195808 hours remaining, 3841.386719 MB of memory in use. ENERGY: 26500 1953.1653 10548.1929 6925.2712 83.7748 -81456.3317 530.6900 0.0000 0.0000 24283.4273 -37131.8102 308.5970 -61415.2375 -36957.2809 309.8677 -472.3075 -462.5083 349409.0685 -0.7539 -0.6459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26500 WRITING COORDINATES TO DCD FILE AT STEP 26500 WRITING COORDINATES TO RESTART FILE AT STEP 26500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 27000 WRITING COORDINATES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 27000 TO 310 KELVIN. PRESSURE: 27000 309.566 -8.65164 244.638 -8.65164 106.185 262.577 244.638 262.577 -353.874 GPRESSURE: 27000 382.168 -38.1436 320.719 -158.798 228.594 87.4264 253.251 24.0797 -484.13 PRESSAVG: 27000 -10.7405 4.82489 42.9749 4.82489 1.99466 10.0577 42.9749 10.0577 12.6245 GPRESSAVG: 27000 -10.3838 6.44497 42.7909 4.23349 0.324308 8.26917 43.826 11.5359 13.3614 TIMING: 27000 CPU: 261.477, 0.00964968/step Wall: 261.477, 0.00964968/step, 0.195674 hours remaining, 3841.386719 MB of memory in use. ENERGY: 27000 1927.7665 10540.2772 6938.5554 102.2144 -81457.5789 701.5908 0.0000 0.0000 24387.2694 -36859.9051 309.9166 -61247.1745 -36737.9793 311.2405 20.6254 42.2110 350586.1171 1.2929 1.1006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 266.338 LDB: ============== END OF LOAD BALANCING =============== 266.338 LDB: =============== DONE WITH MIGRATION ================ 266.339 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 266.721 LDB: Largest compute 1620 load 0.040943 is 12.2% of average load 0.334417 LDB: Average compute 0.011290 is 3.4% of average load 0.334417 LDB: TIME 266.724 LOAD: AVG 0.334417 MAX 0.365689 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 266.727 LOAD: AVG 0.334417 MAX 0.365689 PROXIES: TOTAL 1115 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3841.39 MB LDB: TIME 266.729 LOAD: AVG 0.334417 MAX 0.352717 PROXIES: TOTAL 1114 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 266.731 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 266.735 REASSIGNING VELOCITIES AT STEP 27500 TO 310 KELVIN. PRESSURE: 27500 305.105 78.1448 194.746 78.1448 642.107 -180.081 194.746 -180.081 448.959 GPRESSURE: 27500 291.617 -19.4851 247.038 154.877 575.132 -171.048 327.632 -203.183 551.08 PRESSAVG: 27500 6.96702 -1.06381 -15.9076 -1.06381 11.5831 14.9238 -15.9076 14.9238 1.5017 GPRESSAVG: 27500 5.64342 -0.558552 -16.2578 -1.41125 10.7379 16.5262 -15.88 12.9305 1.25687 TIMING: 27500 CPU: 266.261, 0.00956687/step Wall: 266.261, 0.00956687/step, 0.192666 hours remaining, 3841.386719 MB of memory in use. ENERGY: 27500 1962.3846 10545.5618 6939.3809 86.2519 -81564.7915 764.5643 0.0000 0.0000 24354.1689 -36912.4791 309.4959 -61266.6480 -36799.3933 311.4337 465.3905 472.6096 350544.4348 6.6839 5.8794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27500 WRITING COORDINATES TO DCD FILE AT STEP 27500 WRITING COORDINATES TO RESTART FILE AT STEP 27500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 28000 WRITING COORDINATES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 28000 TO 310 KELVIN. PRESSURE: 28000 -602.025 -475.236 280.106 -475.236 -519.448 185.8 280.106 185.8 159.52 GPRESSURE: 28000 -662.552 -392.388 127.471 -297.488 -577.626 129.347 181.852 259.04 282.368 PRESSAVG: 28000 2.96476 -26.5892 -93.0326 -26.5892 4.39221 6.05989 -93.0326 6.05989 6.6193 GPRESSAVG: 28000 3.26857 -28.3332 -93.4091 -25.8392 5.70108 4.9319 -95.068 5.72974 7.09083 TIMING: 28000 CPU: 271.096, 0.00966987/step Wall: 271.096, 0.00966987/step, 0.193397 hours remaining, 3841.386719 MB of memory in use. ENERGY: 28000 1886.5490 10357.8357 6968.3456 90.8378 -81156.4119 436.4997 0.0000 0.0000 24303.4830 -37112.8610 308.8518 -61416.3441 -37094.1509 309.9895 -320.6513 -319.2697 350591.5528 4.6588 5.3535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 WRITING COORDINATES TO DCD FILE AT STEP 28500 WRITING COORDINATES TO RESTART FILE AT STEP 28500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 28500 TO 310 KELVIN. PRESSURE: 28500 125.356 399.15 -20.851 399.15 291.792 74.2578 -20.851 74.2578 489.604 GPRESSURE: 28500 201.656 473.535 -74.7374 292.248 335.39 122.843 -62.5583 -89.9537 352.466 PRESSAVG: 28500 1.12364 63.7933 -38.177 63.7933 9.45594 -8.34858 -38.177 -8.34858 9.61999 GPRESSAVG: 28500 2.90143 63.7861 -37.6004 62.6334 8.67756 -7.47452 -36.5214 -9.67151 9.32936 TIMING: 28500 CPU: 275.885, 0.00957975/step Wall: 275.885, 0.00957975/step, 0.190264 hours remaining, 3841.386719 MB of memory in use. ENERGY: 28500 1846.2137 10463.0902 6933.7874 93.8456 -81731.1534 750.5612 0.0000 0.0000 24431.9632 -37211.6921 310.4846 -61643.6552 -37052.8105 308.7180 302.2507 296.5040 349784.7022 6.7332 6.9694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 281.727 LDB: ============== END OF LOAD BALANCING =============== 281.728 LDB: =============== DONE WITH MIGRATION ================ 281.729 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 282.112 LDB: Largest compute 114 load 0.043495 is 13.0% of average load 0.333490 LDB: Average compute 0.011263 is 3.4% of average load 0.333490 LDB: TIME 282.116 LOAD: AVG 0.33349 MAX 0.365277 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 282.117 LOAD: AVG 0.33349 MAX 0.365277 PROXIES: TOTAL 1114 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3841.39 MB LDB: TIME 282.121 LOAD: AVG 0.33349 MAX 0.351682 PROXIES: TOTAL 1115 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 282.124 LDB: =============== DONE WITH MIGRATION ================ 282.126 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 29000 WRITING COORDINATES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 29000 TO 310 KELVIN. PRESSURE: 29000 164.034 -33.9389 326.787 -33.9389 243.973 -78.7538 326.787 -78.7538 55.3742 GPRESSURE: 29000 277.368 79.8498 365.777 -49.7694 247.333 -196.147 304.253 72.5542 57.2054 PRESSAVG: 29000 -10.7943 71.4995 -7.80597 71.4995 -4.88891 -3.62677 -7.80597 -3.62677 5.9758 GPRESSAVG: 29000 -12.2605 71.3617 -5.90287 71.6512 -7.50453 -3.54036 -6.72185 -4.45666 7.7827 TIMING: 29000 CPU: 280.717, 0.0096629/step Wall: 280.717, 0.0096629/step, 0.190574 hours remaining, 3841.386719 MB of memory in use. ENERGY: 29000 1924.2321 10537.1391 6933.0813 100.0930 -81298.3434 495.2181 0.0000 0.0000 24481.6926 -36826.8872 311.1165 -61308.5799 -36537.8937 309.5900 154.4606 193.9688 350764.2246 -3.2358 -3.9941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 WRITING COORDINATES TO DCD FILE AT STEP 29500 WRITING COORDINATES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 29500 TO 310 KELVIN. PRESSURE: 29500 -117.041 -373.88 -225.179 -373.88 -84.3595 190.981 -225.179 190.981 -451.995 GPRESSURE: 29500 -112.613 -364.318 -49.5624 -507.134 -41.1176 220.114 -300.727 362.122 -427.729 PRESSAVG: 29500 -7.27322 46.5328 -0.981517 46.5328 9.1099 30.0526 -0.981517 30.0526 16.5216 GPRESSAVG: 29500 -5.94033 46.7594 -0.23331 46.5217 7.64259 30.9091 -0.226683 30.1393 15.6536 TIMING: 29500 CPU: 285.551, 0.00966915/step Wall: 285.551, 0.00966915/step, 0.189354 hours remaining, 3841.386719 MB of memory in use. ENERGY: 29500 1971.9623 10449.5147 6937.1292 88.3586 -81322.8329 542.1830 0.0000 0.0000 24256.6481 -37077.0369 308.2566 -61333.6850 -36961.3301 310.8073 -217.7985 -193.8198 351171.2415 6.1194 5.7853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29500 WRITING COORDINATES TO DCD FILE AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 30000 TO 310 KELVIN. PRESSURE: 30000 -227.24 345.003 154.438 345.003 -119.638 88.3226 154.438 88.3226 -509.037 GPRESSURE: 30000 -198.076 254.42 184.447 391.113 -14.0098 50.9262 41.5123 45.3667 -596.201 PRESSAVG: 30000 -4.28646 69.4706 -68.267 69.4706 10.4542 32.9977 -68.267 32.9977 -4.25893 GPRESSAVG: 30000 -6.16773 66.8545 -70.6661 69.265 9.09336 32.7362 -70.3049 32.3137 -3.78302 TIMING: 30000 CPU: 290.45, 0.00979681/step Wall: 290.45, 0.00979681/step, 0.190494 hours remaining, 3841.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30000 1950.9060 10475.8165 6930.0352 74.2784 -81351.7142 541.2234 0.0000 0.0000 24193.4158 -37186.0390 307.4531 -61379.4548 -37105.6472 309.9372 -285.3050 -269.4289 350622.2050 0.6363 -0.2858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE AT STEP 30500 WRITING COORDINATES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 30500 TO 310 KELVIN. PRESSURE: 30500 -109.917 -56.1354 -357.031 -56.1354 409.598 -159.736 -357.031 -159.736 1271.98 GPRESSURE: 30500 -34.1616 -70.8387 -289.788 51.1402 241.536 -51.6563 -184.486 -129.436 1381.27 PRESSAVG: 30500 4.28841 38.4428 52.5447 38.4428 0.895035 34.1872 52.5447 34.1872 0.513535 GPRESSAVG: 30500 3.82552 40.6493 51.5937 36.3992 -0.342192 33.7911 50.9036 34.3457 -0.508472 TIMING: 30500 CPU: 295.282, 0.00966471/step Wall: 295.282, 0.00966471/step, 0.186583 hours remaining, 3841.386719 MB of memory in use. ENERGY: 30500 1932.4439 10393.1677 6885.0258 92.7790 -81394.4088 688.3991 0.0000 0.0000 24226.7374 -37175.8559 307.8765 -61402.5933 -37061.6969 309.8419 523.8855 529.5485 350340.4050 1.8990 0.9916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 LDB: ============= START OF LOAD BALANCING ============== 297.289 LDB: ============== END OF LOAD BALANCING =============== 297.289 LDB: =============== DONE WITH MIGRATION ================ 297.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 297.677 LDB: Largest compute 114 load 0.040781 is 12.1% of average load 0.335749 LDB: Average compute 0.011288 is 3.4% of average load 0.335749 LDB: TIME 297.68 LOAD: AVG 0.335749 MAX 0.365947 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 297.683 LOAD: AVG 0.335749 MAX 0.365947 PROXIES: TOTAL 1115 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3841.39 MB LDB: TIME 297.686 LOAD: AVG 0.335749 MAX 0.354007 PROXIES: TOTAL 1115 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 297.688 LDB: =============== DONE WITH MIGRATION ================ 297.691 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 31000 WRITING COORDINATES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 31000 TO 310 KELVIN. PRESSURE: 31000 -169.701 59.2379 98.7372 59.2379 -309.719 335.731 98.7372 335.731 257.743 GPRESSURE: 31000 -195.324 147.447 77.7464 155.148 -288.803 373.586 66.685 271.939 313.791 PRESSAVG: 31000 -8.29822 9.29285 -20.8484 9.29285 3.7934 14.3716 -20.8484 14.3716 -0.00394278 GPRESSAVG: 31000 -9.00642 9.98976 -21.2198 9.30527 3.56097 14.3731 -21.3585 13.2258 1.99204 TIMING: 31000 CPU: 300.1, 0.00963523/step Wall: 300.1, 0.00963523/step, 0.184675 hours remaining, 3841.386719 MB of memory in use. ENERGY: 31000 1919.0558 10466.4030 6908.5049 78.1844 -81487.6608 677.7757 0.0000 0.0000 24463.6929 -36974.0441 310.8878 -61437.7370 -36815.6326 310.2410 -73.8921 -56.7787 351833.1335 -1.5029 -1.1511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 REASSIGNING VELOCITIES AT STEP 31500 TO 310 KELVIN. PRESSURE: 31500 -674.04 386.738 -262.897 386.738 -639.504 195.357 -262.897 195.357 27.494 GPRESSURE: 31500 -516.756 220.93 -270.556 366.676 -571.331 135.935 -348.102 243.332 -100.72 PRESSAVG: 31500 10.9717 -26.8375 -69.3196 -26.8375 -6.9964 15.1382 -69.3196 15.1382 -0.466122 GPRESSAVG: 31500 12.142 -24.0314 -69.819 -28.7423 -7.90178 13.3271 -67.7423 14.9435 0.293442 TIMING: 31500 CPU: 304.913, 0.00962574/step Wall: 304.913, 0.00962574/step, 0.183156 hours remaining, 3841.386719 MB of memory in use. ENERGY: 31500 1900.7171 10467.0870 6955.4221 102.3065 -80883.1310 409.9556 0.0000 0.0000 24485.3000 -36562.3426 311.1624 -61047.6426 -36337.8097 310.5431 -428.6834 -396.2692 351861.9774 1.1697 1.5112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31500 WRITING COORDINATES TO DCD FILE AT STEP 31500 WRITING COORDINATES TO RESTART FILE AT STEP 31500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 32000 TO 310 KELVIN. PRESSURE: 32000 -89.6746 287.347 -116.308 287.347 123.33 -168.433 -116.308 -168.433 -167.975 GPRESSURE: 32000 11.1483 161.145 -162.793 248.397 77.0597 -143.058 -47.7382 -146.928 -232.721 PRESSAVG: 32000 1.32812 52.2325 -29.9311 52.2325 5.00599 29.0205 -29.9311 29.0205 -2.57163 GPRESSAVG: 32000 1.59428 51.9904 -29.2608 49.2581 5.90369 29.2125 -30.7362 28.6831 -2.70345 TIMING: 32000 CPU: 309.754, 0.00968253/step Wall: 309.754, 0.00968253/step, 0.182892 hours remaining, 3841.386719 MB of memory in use. ENERGY: 32000 1844.5525 10461.7091 6962.3724 88.5197 -81168.1106 449.2410 0.0000 0.0000 24554.1567 -36807.5592 312.0374 -61361.7159 -36718.5581 311.3222 -44.7731 -48.1711 351089.5830 1.2542 1.5982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 312.729 LDB: ============== END OF LOAD BALANCING =============== 312.73 LDB: =============== DONE WITH MIGRATION ================ 312.731 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 313.12 LDB: Largest compute 282 load 0.041430 is 12.4% of average load 0.333464 LDB: Average compute 0.011255 is 3.4% of average load 0.333464 LDB: TIME 313.124 LOAD: AVG 0.333464 MAX 0.37149 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 313.126 LOAD: AVG 0.333464 MAX 0.37149 PROXIES: TOTAL 1115 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3841.39 MB LDB: TIME 313.132 LOAD: AVG 0.333464 MAX 0.351599 PROXIES: TOTAL 1116 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 313.134 LDB: =============== DONE WITH MIGRATION ================ 313.136 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 32500 WRITING COORDINATES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 32500 TO 310 KELVIN. PRESSURE: 32500 -569.287 -35.5973 30.7196 -35.5973 -417.986 397.242 30.7196 397.242 261.944 GPRESSURE: 32500 -515.44 -78.944 -90.7463 87.0117 -457.964 460.271 179.132 302.884 289.899 PRESSAVG: 32500 -19.1592 14.0947 -18.8263 14.0947 4.51891 25.4305 -18.8263 25.4305 9.33385 GPRESSAVG: 32500 -17.377 15.4184 -19.8153 12.0834 3.88842 27.1263 -19.9076 26.7918 8.60809 TIMING: 32500 CPU: 314.57, 0.00963255/step Wall: 314.57, 0.00963255/step, 0.18061 hours remaining, 3841.386719 MB of memory in use. ENERGY: 32500 1932.5471 10353.0000 6994.0256 86.2073 -81276.2960 545.6863 0.0000 0.0000 24239.7185 -37125.1112 308.0415 -61364.8296 -37033.9502 310.2201 -241.7767 -227.8349 350818.9895 -1.7688 -1.6268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32500 WRITING COORDINATES TO DCD FILE AT STEP 33000 WRITING COORDINATES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 33000 TO 310 KELVIN. PRESSURE: 33000 -24.6508 -252.122 -6.14525 -252.122 -352.759 303.673 -6.14525 303.673 122.966 GPRESSURE: 33000 -148.971 -126.213 -102.629 -237.215 -32.8251 430.326 -215.636 198.409 -28.2811 PRESSAVG: 33000 11.293 -1.54766 8.11159 -1.54766 9.56042 32.1861 8.11159 32.1861 13.4778 GPRESSAVG: 33000 11.3737 0.106013 5.46224 -1.69125 7.61422 32.5971 8.35964 31.997 11.4192 TIMING: 33000 CPU: 319.37, 0.00959885/step Wall: 319.37, 0.00959885/step, 0.178645 hours remaining, 3847.386719 MB of memory in use. ENERGY: 33000 1933.7165 10472.8545 6935.0936 96.0705 -81522.4184 652.9440 0.0000 0.0000 24185.0879 -37246.6514 307.3472 -61431.7393 -37176.3331 310.1034 -84.8148 -70.0256 350240.1801 11.4437 10.1357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 WRITING COORDINATES TO DCD FILE AT STEP 33500 WRITING COORDINATES TO RESTART FILE AT STEP 33500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 33500 TO 310 KELVIN. PRESSURE: 33500 46.2694 138.686 220.001 138.686 -171.98 117.59 220.001 117.59 220.209 GPRESSURE: 33500 88.7806 230.646 298.5 200.05 -134.034 135.944 272.004 13.4362 182.604 PRESSAVG: 33500 -12.1367 43.6449 48.0035 43.6449 -11.799 42.1213 48.0035 42.1213 4.6194 GPRESSAVG: 33500 -10.5139 43.4152 50.2413 44.038 -13.3224 40.9267 49.4085 43.0254 4.18891 TIMING: 33500 CPU: 324.2, 0.0096599/step Wall: 324.2, 0.0096599/step, 0.17844 hours remaining, 3847.386719 MB of memory in use. ENERGY: 33500 1936.0253 10348.7001 6922.5014 92.4359 -81536.7809 566.7443 0.0000 0.0000 24340.5628 -37329.8111 309.3230 -61670.3739 -37096.1124 308.7428 31.4994 45.7835 350166.5612 -6.4388 -6.5491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 LDB: ============= START OF LOAD BALANCING ============== 328.136 LDB: ============== END OF LOAD BALANCING =============== 328.136 LDB: =============== DONE WITH MIGRATION ================ 328.137 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 328.521 LDB: Largest compute 114 load 0.042487 is 12.7% of average load 0.334271 LDB: Average compute 0.011298 is 3.4% of average load 0.334271 LDB: TIME 328.524 LOAD: AVG 0.334271 MAX 0.370307 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 328.527 LOAD: AVG 0.334271 MAX 0.370307 PROXIES: TOTAL 1116 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3847.39 MB LDB: TIME 328.531 LOAD: AVG 0.334271 MAX 0.352395 PROXIES: TOTAL 1116 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 328.534 LDB: =============== DONE WITH MIGRATION ================ 328.536 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 34000 TO 310 KELVIN. PRESSURE: 34000 87.4796 -63.7105 124.006 -63.7105 -271.278 308.346 124.006 308.346 -349.108 GPRESSURE: 34000 162.554 -150.04 -100.051 -75.3957 -181.579 389.137 209.476 83.5208 -350.999 PRESSAVG: 34000 -2.09239 20.1073 -40.68 20.1073 0.751767 46.0374 -40.68 46.0374 -12.8457 GPRESSAVG: 34000 -2.18174 20.0294 -39.1117 19.2678 1.23634 45.003 -41.3966 45.7598 -11.386 TIMING: 34000 CPU: 329.064, 0.00972899/step Wall: 329.064, 0.00972899/step, 0.178365 hours remaining, 3853.386719 MB of memory in use. ENERGY: 34000 1944.4659 10538.4400 6931.5190 93.0370 -81442.8039 448.5197 0.0000 0.0000 24434.3113 -37052.5110 310.5144 -61486.8223 -36798.0558 309.2310 -177.6355 -123.3416 350001.7225 -4.7288 -4.1105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 WRITING COORDINATES TO DCD FILE AT STEP 34000 WRITING COORDINATES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 34500 TO 310 KELVIN. PRESSURE: 34500 -172.11 -399.549 1.82754 -399.549 -414.501 194.863 1.82754 194.863 -1125.6 GPRESSURE: 34500 -226.334 -184.892 20.2246 -403.049 -466.388 153.908 72.2319 112.581 -957.032 PRESSAVG: 34500 11.7765 13.165 -48.975 13.165 12.8266 -22.9923 -48.975 -22.9923 0.291676 GPRESSAVG: 34500 11.8659 13.3766 -49.2205 14.23 14.2229 -24.0411 -47.6297 -20.1449 -0.817215 TIMING: 34500 CPU: 333.924, 0.00971944/step Wall: 333.924, 0.00971944/step, 0.17684 hours remaining, 3859.386719 MB of memory in use. ENERGY: 34500 1925.9465 10509.8527 6963.7349 95.0001 -81689.9066 678.7928 0.0000 0.0000 24538.3479 -36978.2316 311.8365 -61516.5796 -36763.1500 309.8548 -570.7382 -549.9183 350501.5445 8.2983 8.4238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34500 WRITING COORDINATES TO DCD FILE AT STEP 34500 WRITING COORDINATES TO RESTART FILE AT STEP 34500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 35000 TO 310 KELVIN. PRESSURE: 35000 -116.148 167.329 -29.0645 167.329 -753.67 -163.79 -29.0645 -163.79 336.103 GPRESSURE: 35000 -131.605 225.796 189.697 148.8 -507.712 -92.8284 135.978 -180.162 179.607 PRESSAVG: 35000 -2.2362 -20.151 -4.66986 -20.151 -10.4605 -54.0657 -4.66986 -54.0657 -5.33154 GPRESSAVG: 35000 -2.74752 -19.5002 -4.02358 -18.8819 -9.92107 -53.0918 -3.75268 -53.8529 -5.40629 TIMING: 35000 CPU: 338.881, 0.00991357/step Wall: 338.881, 0.00991357/step, 0.178995 hours remaining, 3859.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 35000 1955.6915 10395.1621 6948.7784 97.9390 -81374.7032 593.9468 0.0000 0.0000 24307.8740 -37075.3114 308.9076 -61383.1854 -36936.9182 310.8367 -177.9049 -153.2366 349768.9309 -6.0094 -6.0250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 WRITING COORDINATES TO DCD FILE AT STEP 35000 WRITING COORDINATES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 343.784 LDB: ============== END OF LOAD BALANCING =============== 343.784 LDB: =============== DONE WITH MIGRATION ================ 343.785 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 344.169 LDB: Largest compute 2914 load 0.043156 is 12.9% of average load 0.334985 LDB: Average compute 0.011318 is 3.4% of average load 0.334985 LDB: TIME 344.172 LOAD: AVG 0.334985 MAX 0.367559 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 344.174 LOAD: AVG 0.334985 MAX 0.367559 PROXIES: TOTAL 1116 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3859.39 MB LDB: TIME 344.177 LOAD: AVG 0.334985 MAX 0.353144 PROXIES: TOTAL 1116 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 344.18 LDB: =============== DONE WITH MIGRATION ================ 344.182 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 35500 TO 310 KELVIN. PRESSURE: 35500 729.369 28.5797 -2.81621 28.5797 884.166 -65.2819 -2.81621 -65.2819 854.183 GPRESSURE: 35500 564.757 -105.654 -103.018 87.7343 1025.56 33.4887 160.722 17.5447 926.633 PRESSAVG: 35500 0.516726 -8.22639 -20.7875 -8.22639 10.8891 -54.2847 -20.7875 -54.2847 -11.4137 GPRESSAVG: 35500 2.62498 -9.14659 -20.9207 -8.38314 8.84479 -53.6354 -23.0466 -53.1628 -11.5674 TIMING: 35500 CPU: 343.72, 0.00967883/step Wall: 343.72, 0.00967883/step, 0.173412 hours remaining, 3859.386719 MB of memory in use. ENERGY: 35500 1916.5820 10517.7512 6980.0979 88.9184 -81561.2403 731.7352 0.0000 0.0000 24272.2234 -37053.9323 308.4546 -61326.1556 -36908.6077 310.1674 822.5726 838.9842 347644.8146 -0.0026 -0.0325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35500 WRITING COORDINATES TO DCD FILE AT STEP 35500 WRITING COORDINATES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 36000 WRITING COORDINATES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 36000 TO 310 KELVIN. PRESSURE: 36000 -188.564 -176.425 -295.352 -176.425 360.548 -272.62 -295.352 -272.62 902.348 GPRESSURE: 36000 -131.979 24.8417 -276.636 -228.952 350.003 -599.27 -140.452 -168.719 918.294 PRESSAVG: 36000 5.78687 23.5946 -27.9445 23.5946 2.20608 -94.0117 -27.9445 -94.0117 -3.28413 GPRESSAVG: 36000 6.76626 22.0115 -28.6818 22.1683 0.271288 -94.6566 -27.227 -95.3048 -3.72812 TIMING: 36000 CPU: 348.548, 0.00965518/step Wall: 348.548, 0.00965518/step, 0.171648 hours remaining, 3859.386719 MB of memory in use. ENERGY: 36000 1911.3751 10446.4917 6970.9907 74.4527 -81582.9416 777.0550 0.0000 0.0000 24497.3103 -36905.2660 311.3150 -61402.5764 -36671.3157 310.5735 358.1105 378.7728 349027.8344 1.5696 1.1031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 WRITING COORDINATES TO DCD FILE AT STEP 36500 WRITING COORDINATES TO RESTART FILE AT STEP 36500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 36500 TO 310 KELVIN. PRESSURE: 36500 -81.9963 86.4707 -231.86 86.4707 320.249 -229.092 -231.86 -229.092 739.253 GPRESSURE: 36500 -54.4158 174.292 -287.01 134.053 402.724 -238.859 -113.263 -129.92 710.722 PRESSAVG: 36500 9.62706 10.3375 -26.2671 10.3375 -22.9591 -59.2994 -26.2671 -59.2994 3.89862 GPRESSAVG: 36500 10.6451 10.1172 -25.0727 11.8586 -24.6476 -62.3762 -28.0276 -58.3904 2.58452 TIMING: 36500 CPU: 353.373, 0.00965098/step Wall: 353.373, 0.00965098/step, 0.170233 hours remaining, 3859.386719 MB of memory in use. ENERGY: 36500 1859.3680 10411.9964 6946.2837 80.5101 -81519.6797 778.3621 0.0000 0.0000 24537.3054 -36905.8541 311.8233 -61443.1595 -36659.3333 310.5855 325.8352 353.0102 350487.3308 -3.1445 -3.8060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 359.234 LDB: ============== END OF LOAD BALANCING =============== 359.234 LDB: =============== DONE WITH MIGRATION ================ 359.235 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 359.619 LDB: Largest compute 2911 load 0.042065 is 12.6% of average load 0.333791 LDB: Average compute 0.011300 is 3.4% of average load 0.333791 LDB: TIME 359.623 LOAD: AVG 0.333791 MAX 0.36658 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 359.624 LOAD: AVG 0.333791 MAX 0.36658 PROXIES: TOTAL 1116 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3859.39 MB LDB: TIME 359.63 LOAD: AVG 0.333791 MAX 0.351896 PROXIES: TOTAL 1117 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 359.632 LDB: =============== DONE WITH MIGRATION ================ 359.635 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 37000 WRITING COORDINATES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 37000 TO 310 KELVIN. PRESSURE: 37000 482.274 -215.745 277.189 -215.745 239.167 -384.929 277.189 -384.929 265.442 GPRESSURE: 37000 532.797 -148.875 257.643 -108.758 197.851 -466.036 218.317 -277.077 249.363 PRESSAVG: 37000 8.76361 76.4291 6.58505 76.4291 3.31777 -52.0569 6.58505 -52.0569 1.28329 GPRESSAVG: 37000 7.99529 74.7077 5.32009 77.2106 3.5202 -51.42 6.70209 -53.9314 0.012569 TIMING: 37000 CPU: 358.247, 0.00974835/step Wall: 358.247, 0.00974835/step, 0.170596 hours remaining, 3859.386719 MB of memory in use. ENERGY: 37000 1890.2215 10462.2987 6879.4722 83.1757 -81731.3082 785.7777 0.0000 0.0000 24360.6612 -37269.7011 309.5785 -61630.3624 -37201.3896 311.1531 328.9610 326.6702 349753.4812 4.4549 3.8427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 REASSIGNING VELOCITIES AT STEP 37500 TO 310 KELVIN. PRESSURE: 37500 175.361 -62.519 96.428 -62.519 621.338 -12.2285 96.428 -12.2285 237.948 GPRESSURE: 37500 370.349 -128.408 93.7545 -376.243 526.151 176.054 170.37 -6.95316 277.631 PRESSAVG: 37500 12.1716 98.4462 -25.8302 98.4462 3.63072 -14.5904 -25.8302 -14.5904 -4.2739 GPRESSAVG: 37500 12.3185 98.9679 -23.5193 98.449 3.03319 -15.2098 -25.3139 -15.3429 -3.60876 TIMING: 37500 CPU: 363.021, 0.00954712/step Wall: 363.021, 0.00954712/step, 0.165749 hours remaining, 3859.386719 MB of memory in use. ENERGY: 37500 1853.5885 10411.0446 6820.8866 87.2132 -81471.9358 672.9724 0.0000 0.0000 24446.2461 -37179.9844 310.6661 -61626.2305 -36954.4353 308.4775 344.8821 391.3774 351210.7310 3.8428 3.9143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37500 WRITING COORDINATES TO DCD FILE AT STEP 37500 WRITING COORDINATES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 38000 WRITING COORDINATES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 38000 TO 310 KELVIN. PRESSURE: 38000 556.491 -224.001 -252.532 -224.001 312.88 67.7601 -252.532 67.7601 151.541 GPRESSURE: 38000 525.181 -146.554 -327.619 -268.115 282.317 -67.7606 -10.3547 -18.6869 247.519 PRESSAVG: 38000 16.9689 -1.22632 -20.7257 -1.22632 14.2748 5.37872 -20.7257 5.37872 7.63449 GPRESSAVG: 38000 17.449 -1.07406 -19.6055 -2.39353 14.9456 5.5188 -19.8268 5.60176 6.31581 TIMING: 38000 CPU: 367.987, 0.00993236/step Wall: 367.987, 0.00993235/step, 0.171057 hours remaining, 3865.386719 MB of memory in use. ENERGY: 38000 1874.6710 10486.5037 6848.0366 79.1625 -81545.8726 785.2208 0.0000 0.0000 24299.1870 -37173.0911 308.7972 -61472.2781 -37061.2666 310.1127 340.3037 351.6722 350841.9699 12.9594 12.9035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 WRITING COORDINATES TO DCD FILE AT STEP 38500 WRITING COORDINATES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 38500 TO 310 KELVIN. PRESSURE: 38500 117.99 -103.972 211.458 -103.972 438.35 -119.763 211.458 -119.763 -50.5379 GPRESSURE: 38500 111.779 -183.455 115.59 -150.283 393.399 -66.5354 365.714 -188.521 74.9121 PRESSAVG: 38500 10.152 -23.6461 -21.0755 -23.6461 -18.4096 5.30567 -21.0755 5.30567 9.32208 GPRESSAVG: 38500 11.2423 -24.6452 -21.4725 -25.0836 -18.3738 3.28421 -21.7846 5.0849 9.97536 TIMING: 38500 CPU: 372.788, 0.00960171/step Wall: 372.788, 0.00960171/step, 0.164029 hours remaining, 3865.386719 MB of memory in use. ENERGY: 38500 1891.6413 10361.4602 6861.8127 97.2321 -81300.0668 755.9225 0.0000 0.0000 24247.2473 -37084.7505 308.1372 -61331.9979 -37005.3968 311.4498 168.6009 193.3632 352113.3357 0.3548 0.9479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 374.794 LDB: ============== END OF LOAD BALANCING =============== 374.794 LDB: =============== DONE WITH MIGRATION ================ 374.795 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 375.175 LDB: Largest compute 112 load 0.041677 is 12.5% of average load 0.334475 LDB: Average compute 0.011299 is 3.4% of average load 0.334475 LDB: TIME 375.177 LOAD: AVG 0.334475 MAX 0.366232 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 375.18 LOAD: AVG 0.334475 MAX 0.366232 PROXIES: TOTAL 1117 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 375.183 LOAD: AVG 0.334475 MAX 0.352679 PROXIES: TOTAL 1117 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 375.185 LDB: =============== DONE WITH MIGRATION ================ 375.187 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39000 WRITING COORDINATES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 39000 TO 310 KELVIN. PRESSURE: 39000 -74.8455 186.888 127.814 186.888 -348.059 -98.4703 127.814 -98.4703 -307.393 GPRESSURE: 39000 -106.937 336.203 37.0394 221.572 -335.778 -114.916 132.695 10.044 -289.552 PRESSAVG: 39000 6.484 -6.88738 51.7357 -6.88738 10.5065 -20.0556 51.7357 -20.0556 -7.04962 GPRESSAVG: 39000 5.52366 -5.42584 49.9182 -3.574 9.40543 -20.8455 51.9601 -22.1246 -5.73539 TIMING: 39000 CPU: 377.585, 0.00959507/step Wall: 377.585, 0.00959507/step, 0.162583 hours remaining, 3865.386719 MB of memory in use. ENERGY: 39000 1882.9945 10363.9604 6948.1985 100.1920 -81543.2988 823.6372 0.0000 0.0000 24303.1273 -37121.1891 308.8473 -61424.3164 -37001.6549 309.3828 -243.4324 -244.0890 351181.7617 3.3136 3.0646 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 WRITING COORDINATES TO DCD FILE AT STEP 39500 WRITING COORDINATES TO RESTART FILE AT STEP 39500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 39500 TO 310 KELVIN. PRESSURE: 39500 -413.625 -181.888 54.4992 -181.888 -422.561 53.2262 54.4992 53.2262 -388.032 GPRESSURE: 39500 -416.65 -127.311 125.942 -136.527 -370.013 63.7503 50.2768 65.2594 -379.533 PRESSAVG: 39500 -0.806135 28.9234 60.622 28.9234 -4.2549 10.577 60.622 10.577 8.01341 GPRESSAVG: 39500 -2.87033 29.6383 61.3572 31.65 -3.58735 9.04443 61.1468 10.2416 7.36011 TIMING: 39500 CPU: 382.481, 0.00979133/step Wall: 382.481, 0.00979133/step, 0.164549 hours remaining, 3865.386719 MB of memory in use. ENERGY: 39500 1880.1599 10465.9338 6930.7061 88.4429 -81252.3247 531.5451 0.0000 0.0000 24403.3178 -36952.2192 310.1205 -61355.5370 -36784.8792 310.7887 -408.0726 -388.7317 351422.4150 0.9841 0.3008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39500 WRITING COORDINATES TO DCD FILE AT STEP 40000 WRITING COORDINATES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 40000 TO 310 KELVIN. PRESSURE: 40000 -606.755 -155.378 81.8477 -155.378 -493.744 229.742 81.8477 229.742 -779.098 GPRESSURE: 40000 -561.205 -158.805 -94.4207 -183.726 -469.492 129.901 154.342 111.767 -707.647 PRESSAVG: 40000 9.71784 18.8532 13.7085 18.8532 -0.885683 -40.1938 13.7085 -40.1938 -7.60008 GPRESSAVG: 40000 9.33614 17.867 11.5272 17.7537 -2.02757 -41.9191 15.8412 -39.4112 -7.74042 TIMING: 40000 CPU: 387.292, 0.00962152/step Wall: 387.292, 0.00962152/step, 0.160359 hours remaining, 3865.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40000 1931.0777 10329.2800 6887.4185 77.6477 -81350.3937 574.3957 0.0000 0.0000 24541.0438 -37009.5302 311.8708 -61550.5741 -36753.0639 310.1706 -626.5322 -579.4478 351631.4166 0.4107 -0.1439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 390.254 LDB: ============== END OF LOAD BALANCING =============== 390.254 LDB: =============== DONE WITH MIGRATION ================ 390.255 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 390.635 LDB: Largest compute 109 load 0.041562 is 12.4% of average load 0.334371 LDB: Average compute 0.011305 is 3.4% of average load 0.334371 LDB: TIME 390.639 LOAD: AVG 0.334371 MAX 0.363097 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 390.64 LOAD: AVG 0.334371 MAX 0.363097 PROXIES: TOTAL 1117 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 390.645 LOAD: AVG 0.334371 MAX 0.352529 PROXIES: TOTAL 1117 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 390.648 LDB: =============== DONE WITH MIGRATION ================ 390.651 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 40500 TO 310 KELVIN. PRESSURE: 40500 240.144 -80.8425 -205.866 -80.8425 -394.774 376.839 -205.866 376.839 -127.381 GPRESSURE: 40500 108.437 43.8745 -205.754 -7.87814 -361.306 359.778 -183.341 464.115 -33.2832 PRESSAVG: 40500 10.6314 -25.313 -29.8382 -25.313 6.83716 15.8362 -29.8382 15.8362 4.45055 GPRESSAVG: 40500 8.5559 -22.4621 -30.0195 -24.3075 7.37251 15.3958 -29.2201 15.9304 3.79105 TIMING: 40500 CPU: 392.097, 0.00961042/step Wall: 392.097, 0.00961042/step, 0.158839 hours remaining, 3865.386719 MB of memory in use. ENERGY: 40500 1901.2858 10413.0051 6904.8126 79.7496 -81465.2879 602.4370 0.0000 0.0000 24373.5806 -37190.4172 309.7426 -61563.9978 -37143.9133 311.0317 -94.0034 -95.3841 349605.7523 7.3064 6.5732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40500 WRITING COORDINATES TO DCD FILE AT STEP 40500 WRITING COORDINATES TO RESTART FILE AT STEP 40500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 41000 WRITING COORDINATES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 41000 TO 310 KELVIN. PRESSURE: 41000 336.139 -123.291 -134.527 -123.291 -130.026 160.213 -134.527 160.213 60.5006 GPRESSURE: 41000 283.656 -55.9642 -70.0337 -247.009 123.232 79.5919 -55.9744 -123.086 -51.6737 PRESSAVG: 41000 3.86719 -37.7865 -7.94577 -37.7865 7.49236 -22.3052 -7.94577 -22.3052 -2.26107 GPRESSAVG: 41000 2.67044 -35.6793 -9.43653 -37.1374 7.48134 -20.1303 -9.3777 -20.8214 -3.57011 TIMING: 41000 CPU: 396.89, 0.00958564/step Wall: 396.89, 0.00958564/step, 0.157098 hours remaining, 3865.386719 MB of memory in use. ENERGY: 41000 1963.2335 10521.3976 6890.8084 85.1367 -81655.0508 842.3736 0.0000 0.0000 24622.9575 -36729.1436 312.9117 -61352.1011 -36567.7535 310.4466 88.8710 118.4046 350981.3518 3.0328 2.1939 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 REASSIGNING VELOCITIES AT STEP 41500 TO 310 KELVIN. PRESSURE: 41500 -112.627 -131.156 -137.79 -131.156 279.803 61.5379 -137.79 61.5379 134.621 GPRESSURE: 41500 4.80221 -90.1323 -119.502 -217.108 226.353 184.818 -149.729 -3.48041 96.158 PRESSAVG: 41500 -1.24223 15.7026 -15.5353 15.7026 -6.81827 -99.8313 -15.5353 -99.8313 -11.2227 GPRESSAVG: 41500 -1.60201 16.2872 -15.9904 15.9465 -6.20383 -99.1977 -15.8627 -99.6648 -10.7805 TIMING: 41500 CPU: 401.655, 0.00953036/step Wall: 401.655, 0.00953036/step, 0.154868 hours remaining, 3865.386719 MB of memory in use. ENERGY: 41500 1911.9852 10434.2871 6906.1143 84.4376 -81496.9240 783.5743 0.0000 0.0000 24210.3100 -37166.2155 307.6678 -61376.5255 -37107.2416 311.8288 100.5989 109.1045 351910.1229 -6.4277 -6.1954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 WRITING COORDINATES TO DCD FILE AT STEP 41500 WRITING COORDINATES TO RESTART FILE AT STEP 41500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 405.576 LDB: ============== END OF LOAD BALANCING =============== 405.576 LDB: =============== DONE WITH MIGRATION ================ 405.578 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 405.961 LDB: Largest compute 3136 load 0.041101 is 12.2% of average load 0.335739 LDB: Average compute 0.011326 is 3.4% of average load 0.335739 LDB: TIME 405.964 LOAD: AVG 0.335739 MAX 0.369535 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 405.967 LOAD: AVG 0.335739 MAX 0.369535 PROXIES: TOTAL 1117 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 405.97 LOAD: AVG 0.335739 MAX 0.354028 PROXIES: TOTAL 1115 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 405.973 LDB: =============== DONE WITH MIGRATION ================ 405.975 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42000 WRITING COORDINATES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 42000 TO 310 KELVIN. PRESSURE: 42000 161.873 123.962 -136.84 123.962 431.236 176.426 -136.84 176.426 457.746 GPRESSURE: 42000 219.17 77.5047 -215.502 41.1699 518.273 180.857 74.3673 304.695 435.994 PRESSAVG: 42000 -9.51303 2.68109 62.7916 2.68109 -6.53162 18.217 62.7916 18.217 -2.56451 GPRESSAVG: 42000 -7.59313 3.65721 63.2998 0.961889 -7.03204 17.1485 60.9609 18.3816 -2.22718 TIMING: 42000 CPU: 406.559, 0.00980715/step Wall: 406.559, 0.00980715/step, 0.158004 hours remaining, 3865.386719 MB of memory in use. ENERGY: 42000 1904.3393 10484.7378 6872.6835 84.3904 -81588.8082 679.3393 0.0000 0.0000 24576.1885 -36987.1294 312.3174 -61563.3179 -36768.2546 310.6476 350.2848 391.1456 348926.6596 -6.2031 -5.6174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 WRITING COORDINATES TO DCD FILE AT STEP 42500 WRITING COORDINATES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 42500 TO 310 KELVIN. PRESSURE: 42500 253.106 -49.7804 594.439 -49.7804 -467.619 522.75 594.439 522.75 -190.387 GPRESSURE: 42500 189.816 -14.4449 515.77 -28.6079 -375.24 414.127 485.197 353.549 -182.404 PRESSAVG: 42500 -5.76259 -68.7397 19.1746 -68.7397 13.1387 1.46313 19.1746 1.46313 -0.755548 GPRESSAVG: 42500 -5.94663 -67.3442 17.8716 -65.2846 14.5464 0.597034 19.346 4.77866 -1.83988 TIMING: 42500 CPU: 411.431, 0.00974484/step Wall: 411.431, 0.00974483/step, 0.155647 hours remaining, 3865.386719 MB of memory in use. ENERGY: 42500 1911.4505 10295.3896 6909.8669 93.5169 -81581.9589 683.5635 0.0000 0.0000 24546.3564 -37141.8150 311.9383 -61688.1714 -36931.0750 310.9496 -134.9666 -122.6093 350436.9033 2.2068 2.2533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42500 WRITING COORDINATES TO DCD FILE AT STEP 43000 WRITING COORDINATES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 43000 TO 310 KELVIN. PRESSURE: 43000 165.289 37.3885 -315.482 37.3885 233.306 -390.615 -315.482 -390.615 24.0419 GPRESSURE: 43000 243.393 181.574 -387.146 75.2954 293.491 -233.644 -389.074 -311.01 -81.8358 PRESSAVG: 43000 17.5035 -39.9213 -18.2603 -39.9213 2.363 -37.0445 -18.2603 -37.0445 -14.1181 GPRESSAVG: 43000 15.8122 -40.0884 -17.6423 -38.1701 3.65773 -38.2471 -19.5681 -36.3752 -13.688 TIMING: 43000 CPU: 416.238, 0.0096143/step Wall: 416.238, 0.0096143/step, 0.152226 hours remaining, 3865.386719 MB of memory in use. ENERGY: 43000 1893.8935 10493.9093 6966.2072 90.7348 -81611.7420 499.8505 0.0000 0.0000 24332.8236 -37334.3231 309.2247 -61667.1467 -37129.2119 309.2334 140.8790 151.6827 349721.0910 1.9161 1.9273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 421.134 LDB: ============== END OF LOAD BALANCING =============== 421.134 LDB: =============== DONE WITH MIGRATION ================ 421.135 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 421.522 LDB: Largest compute 3136 load 0.042006 is 12.5% of average load 0.337325 LDB: Average compute 0.011308 is 3.4% of average load 0.337325 LDB: TIME 421.525 LOAD: AVG 0.337325 MAX 0.375721 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 421.527 LOAD: AVG 0.337325 MAX 0.375721 PROXIES: TOTAL 1115 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 421.533 LOAD: AVG 0.337325 MAX 0.355522 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 421.535 LDB: =============== DONE WITH MIGRATION ================ 421.538 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43500 WRITING COORDINATES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 43500 TO 310 KELVIN. PRESSURE: 43500 -4.83017 50.9673 -416.979 50.9673 644.155 394.622 -416.979 394.622 498.139 GPRESSURE: 43500 4.30728 -16.2609 -483.66 169.051 641.602 358.815 -377.132 196.343 563.995 PRESSAVG: 43500 13.6342 66.1068 0.524392 66.1068 1.72461 85.0818 0.524392 85.0818 -2.17082 GPRESSAVG: 43500 14.9727 66.9741 2.04025 66.2591 0.790665 85.0132 -1.15776 85.2295 -1.87364 TIMING: 43500 CPU: 421.076, 0.00967576/step Wall: 421.076, 0.00967576/step, 0.151856 hours remaining, 3865.386719 MB of memory in use. ENERGY: 43500 1893.0504 10361.8282 6922.2138 103.4792 -81429.7059 605.5506 0.0000 0.0000 24356.9168 -37186.6669 309.5309 -61543.5837 -36984.0730 309.5322 379.1547 403.3014 349138.6010 4.3960 4.6299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43500 WRITING COORDINATES TO DCD FILE AT STEP 44000 WRITING COORDINATES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 44000 TO 310 KELVIN. PRESSURE: 44000 -148.51 -381.358 -207.436 -381.358 79.5407 -216.716 -207.436 -216.716 -468.396 GPRESSURE: 44000 -110.217 -259.641 -70.5225 -424.938 59.8945 -57.2013 39.9598 -174.453 -458.336 PRESSAVG: 44000 9.51281 34.8435 12.2806 34.8435 -4.24091 1.11791 12.2806 1.11791 0.696366 GPRESSAVG: 44000 7.85338 34.1226 11.3033 33.9094 -4.65445 1.0153 12.9034 1.02266 1.48816 TIMING: 44000 CPU: 425.904, 0.00965533/step Wall: 425.904, 0.00965533/step, 0.150194 hours remaining, 3871.386719 MB of memory in use. ENERGY: 44000 1894.6436 10396.6795 6906.4398 87.9545 -81601.1963 703.4300 0.0000 0.0000 24230.5289 -37381.5199 307.9247 -61612.0488 -37224.2386 309.1258 -179.1217 -169.5530 351245.7422 1.9894 1.5624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 REASSIGNING VELOCITIES AT STEP 44500 TO 310 KELVIN. PRESSURE: 44500 199.361 -40.5231 -189.124 -40.5231 -63.7082 -130.911 -189.124 -130.911 -63.3902 GPRESSURE: 44500 212.307 -99.2056 -227.717 -39.7461 -75.2637 -310.373 -99.1989 -133.206 -48.3259 PRESSAVG: 44500 2.38592 -40.2079 -15.5618 -40.2079 6.40995 13.8445 -15.5618 13.8445 0.994188 GPRESSAVG: 44500 2.49407 -40.1858 -15.8143 -40.4803 6.1194 13.9701 -15.9132 14.2138 0.331154 TIMING: 44500 CPU: 430.749, 0.00968995/step Wall: 430.749, 0.00968995/step, 0.149387 hours remaining, 3871.386719 MB of memory in use. ENERGY: 44500 1923.2363 10421.3166 6905.3213 88.0424 -81734.8789 717.8401 0.0000 0.0000 24451.3184 -37227.8037 310.7305 -61679.1221 -36954.0119 308.7170 24.0874 29.5723 350237.3399 3.2634 2.9815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 WRITING COORDINATES TO DCD FILE AT STEP 44500 WRITING COORDINATES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 436.597 LDB: ============== END OF LOAD BALANCING =============== 436.597 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 436.6 LDB: ============= START OF LOAD BALANCING ============== 436.988 LDB: Largest compute 864 load 0.042114 is 12.6% of average load 0.334641 LDB: Average compute 0.011280 is 3.4% of average load 0.334641 LDB: TIME 436.991 LOAD: AVG 0.334641 MAX 0.367403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 436.993 LOAD: AVG 0.334641 MAX 0.367403 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 436.998 LOAD: AVG 0.334641 MAX 0.352885 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 437.001 LDB: =============== DONE WITH MIGRATION ================ 437.003 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45000 WRITING COORDINATES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 45000 TO 310 KELVIN. PRESSURE: 45000 -89.5014 9.75954 -10.7983 9.75954 321.18 -164.977 -10.7983 -164.977 -432.823 GPRESSURE: 45000 6.29933 -90.9238 -82.6323 -81.1787 188.291 -126.278 -75.0144 -167.532 -369.725 PRESSAVG: 45000 1.85177 3.83256 1.76774 3.83256 2.08758 -38.0511 1.76774 -38.0511 -4.32505 GPRESSAVG: 45000 1.67676 4.45295 1.59309 3.32367 2.65634 -39.6424 1.32083 -38.6758 -6.53976 TIMING: 45000 CPU: 435.595, 0.00969167/step Wall: 435.595, 0.00969167/step, 0.148067 hours remaining, 3871.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45000 1947.2870 10490.6092 6921.3872 88.4401 -81379.7789 648.9498 0.0000 0.0000 24246.0608 -37037.0447 308.1221 -61283.1056 -36927.5331 310.6094 -67.0481 -58.3784 351417.7557 -0.1286 -0.7356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 WRITING COORDINATES TO DCD FILE AT STEP 45500 WRITING COORDINATES TO RESTART FILE AT STEP 45500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 45500 TO 310 KELVIN. PRESSURE: 45500 -82.8953 -453.435 115.034 -453.435 415.419 333.524 115.034 333.524 21.4592 GPRESSURE: 45500 -49.1378 -254.229 210.791 -243.43 409.214 347.474 8.30929 325.367 112.263 PRESSAVG: 45500 4.10912 22.3079 -10.4915 22.3079 9.06048 16.3839 -10.4915 16.3839 -8.0786 GPRESSAVG: 45500 3.08434 21.7638 -11.5172 19.8208 8.19562 16.773 -10.9096 15.7773 -8.1226 TIMING: 45500 CPU: 440.356, 0.00952265/step Wall: 440.356, 0.00952265/step, 0.144162 hours remaining, 3871.386719 MB of memory in use. ENERGY: 45500 1916.4619 10373.0139 6884.5295 92.9538 -81889.7485 771.3555 0.0000 0.0000 24431.7116 -37419.7222 310.4814 -61851.4338 -37262.1639 309.7513 117.9944 157.4462 349734.8147 1.6970 1.0525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45500 WRITING COORDINATES TO DCD FILE AT STEP 46000 WRITING COORDINATES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 46000 TO 310 KELVIN. PRESSURE: 46000 270.269 -69.1144 100.373 -69.1144 600.863 -184.202 100.373 -184.202 863.949 GPRESSURE: 46000 377.977 -50.5982 38.7083 -17.1018 587.071 -219.103 152.609 -329.647 876.167 PRESSAVG: 46000 -3.32116 40.3859 -1.83866 40.3859 6.51564 -31.2456 -1.83866 -31.2456 -9.97553 GPRESSAVG: 46000 -3.16933 40.9249 -3.58783 39.8347 9.17892 -29.9103 -0.637301 -33.3571 -9.71934 TIMING: 46000 CPU: 445.139, 0.00956651/step Wall: 445.139, 0.00956651/step, 0.143498 hours remaining, 3871.386719 MB of memory in use. ENERGY: 46000 1850.4036 10350.0940 6921.2949 92.8977 -81507.5269 794.3007 0.0000 0.0000 24349.8675 -37148.6685 309.4413 -61498.5360 -36992.2868 309.0049 578.3600 613.7384 350126.3839 -2.2604 -1.2366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 WRITING COORDINATES TO DCD FILE AT STEP 46500 WRITING COORDINATES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 46500 TO 310 KELVIN. PRESSURE: 46500 25.2007 -147.962 246.823 -147.962 24.6901 -82.2442 246.823 -82.2442 410.353 GPRESSURE: 46500 71.3321 -154.411 160.166 -76.023 121.87 -157.362 226.626 -35.549 373.704 PRESSAVG: 46500 7.78647 -17.0993 -15.1867 -17.0993 -3.46915 -44.7013 -15.1867 -44.7013 2.31376 GPRESSAVG: 46500 5.7221 -16.506 -17.3263 -17.1291 -2.87532 -46.0794 -16.0867 -43.6748 2.49558 TIMING: 46500 CPU: 449.945, 0.00961173/step Wall: 449.945, 0.00961173/step, 0.142841 hours remaining, 3871.386719 MB of memory in use. ENERGY: 46500 1878.0131 10393.6619 6938.7032 95.3298 -81498.9841 664.9086 0.0000 0.0000 24615.2297 -36913.1378 312.8135 -61528.3675 -36651.8679 309.8481 153.4146 188.9686 350679.4618 2.2104 1.7808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 LDB: ============= START OF LOAD BALANCING ============== 451.952 LDB: ============== END OF LOAD BALANCING =============== 451.952 LDB: =============== DONE WITH MIGRATION ================ 451.953 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 452.336 LDB: Largest compute 740 load 0.040890 is 12.2% of average load 0.335056 LDB: Average compute 0.011301 is 3.4% of average load 0.335056 LDB: TIME 452.339 LOAD: AVG 0.335056 MAX 0.363417 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 452.341 LOAD: AVG 0.335056 MAX 0.363417 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 452.347 LOAD: AVG 0.335056 MAX 0.353369 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 452.349 LDB: =============== DONE WITH MIGRATION ================ 452.352 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47000 WRITING COORDINATES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 47000 TO 310 KELVIN. PRESSURE: 47000 -165.162 176.406 106.677 176.406 -392.356 -125.064 106.677 -125.064 518.063 GPRESSURE: 47000 -88.4835 96.681 20.5716 222.607 -345.056 -252.415 175.682 -26.5768 487.957 PRESSAVG: 47000 10.3568 1.20152 41.3474 1.20152 13.3252 -40.546 41.3474 -40.546 -9.46958 GPRESSAVG: 47000 9.70461 1.58159 41.0811 -0.398151 13.1838 -40.4631 41.8818 -40.4466 -9.0347 TIMING: 47000 CPU: 454.73, 0.00957019/step Wall: 454.73, 0.00957019/step, 0.140894 hours remaining, 3871.386719 MB of memory in use. ENERGY: 47000 1930.4023 10264.1635 6876.3527 94.1689 -81372.8166 835.7772 0.0000 0.0000 24574.5079 -36797.4441 312.2960 -61371.9521 -36546.6477 310.5406 -13.1518 18.1391 352049.8286 4.7375 4.6179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 WRITING COORDINATES TO DCD FILE AT STEP 47500 WRITING COORDINATES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 47500 TO 310 KELVIN. PRESSURE: 47500 72.0103 -238.882 -65.0022 -238.882 102.252 264.685 -65.0022 264.685 104.675 GPRESSURE: 47500 26.6497 -121.727 -110.575 -213.688 112.215 270.067 79.3143 262.4 136.503 PRESSAVG: 47500 -0.79303 9.97532 -59.8361 9.97532 1.48937 -3.57548 -59.8361 -3.57548 -19.884 GPRESSAVG: 47500 -1.63085 12.4804 -58.9217 8.03874 2.24522 -1.81436 -59.5355 -3.16235 -18.9875 TIMING: 47500 CPU: 459.482, 0.00950455/step Wall: 459.482, 0.00950455/step, 0.138608 hours remaining, 3871.386719 MB of memory in use. ENERGY: 47500 1886.7351 10529.6209 6912.5795 92.3205 -81380.1469 750.8935 0.0000 0.0000 24560.2924 -36647.7049 312.1154 -61207.9974 -36486.2357 311.5587 92.9789 91.7890 351322.0052 -6.3959 -6.1244 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500 WRITING COORDINATES TO DCD FILE AT STEP 48000 WRITING COORDINATES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 48000 TO 310 KELVIN. PRESSURE: 48000 490.989 51.4844 -223.396 51.4844 261.521 -34.1577 -223.396 -34.1577 73.1707 GPRESSURE: 48000 461.316 -35.7639 -220.119 -39.9009 334.112 -173.213 -191.816 97.1938 119.167 PRESSAVG: 48000 20.4108 38.6336 -82.5388 38.6336 -2.34435 -38.7714 -82.5388 -38.7714 10.6464 GPRESSAVG: 48000 20.3988 38.7045 -81.7029 36.7324 -2.51045 -37.9122 -80.4118 -41.4211 9.29772 TIMING: 48000 CPU: 464.288, 0.00961035/step Wall: 464.288, 0.00961035/step, 0.138816 hours remaining, 3871.386719 MB of memory in use. ENERGY: 48000 1928.3882 10511.0046 6963.8425 88.3489 -81175.1270 555.6601 0.0000 0.0000 24356.9713 -36770.9114 309.5316 -61127.8827 -36572.1985 311.3502 275.2271 304.8648 350061.7380 9.5710 9.0620 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 467.244 LDB: ============== END OF LOAD BALANCING =============== 467.244 LDB: =============== DONE WITH MIGRATION ================ 467.245 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 467.627 LDB: Largest compute 1206 load 0.040642 is 12.1% of average load 0.334988 LDB: Average compute 0.011280 is 3.4% of average load 0.334988 LDB: TIME 467.63 LOAD: AVG 0.334988 MAX 0.363206 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 467.632 LOAD: AVG 0.334988 MAX 0.363206 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 467.635 LOAD: AVG 0.334988 MAX 0.35327 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 467.637 LDB: =============== DONE WITH MIGRATION ================ 467.639 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48500 WRITING COORDINATES TO RESTART FILE AT STEP 48500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 48500 TO 310 KELVIN. PRESSURE: 48500 250.475 -82.838 35.3713 -82.838 788.896 -49.3272 35.3713 -49.3272 499.935 GPRESSURE: 48500 287.879 -269.787 -7.73581 -77.9422 728.324 18.1847 -96.1756 7.64255 646.558 PRESSAVG: 48500 2.11772 59.246 -34.1888 59.246 -3.39851 -32.698 -34.1888 -32.698 -2.9458 GPRESSAVG: 48500 2.0251 58.9584 -33.3526 58.0656 -1.39644 -32.3706 -33.9367 -33.5762 -2.34841 TIMING: 48500 CPU: 469.073, 0.00957139/step Wall: 469.073, 0.00957139/step, 0.136924 hours remaining, 3871.386719 MB of memory in use. ENERGY: 48500 1876.8360 10463.9901 6930.9530 102.2723 -81181.5318 651.9162 0.0000 0.0000 24376.7478 -36778.8163 309.7829 -61155.5641 -36623.0274 311.6426 513.1022 554.2537 350355.3973 -1.4089 -0.5732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48500 WRITING COORDINATES TO DCD FILE AT STEP 49000 WRITING COORDINATES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 49000 TO 310 KELVIN. PRESSURE: 49000 -23.4617 236.026 -535.17 236.026 -301.691 -88.9048 -535.17 -88.9048 -344.074 GPRESSURE: 49000 -36.7718 299.291 -441.11 70.05 -274.624 -111.778 -591.949 -191.369 -310.875 PRESSAVG: 49000 13.6331 9.53564 26.9511 9.53564 2.9232 -18.2953 26.9511 -18.2953 -4.2798 GPRESSAVG: 49000 12.4415 9.89072 26.1079 9.09364 4.0694 -17.987 26.7834 -17.4999 -2.96804 TIMING: 49000 CPU: 473.962, 0.00977768/step Wall: 473.962, 0.00977768/step, 0.138517 hours remaining, 3871.386719 MB of memory in use. ENERGY: 49000 1921.0750 10413.9291 6943.1448 87.6349 -81296.8469 450.9509 0.0000 0.0000 24226.6273 -37253.4850 307.8751 -61480.1123 -37253.1885 311.0600 -223.0756 -207.4237 350926.3237 4.0922 4.5143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 REASSIGNING VELOCITIES AT STEP 49500 TO 310 KELVIN. PRESSURE: 49500 -301.029 -106.148 -92.3234 -106.148 189.029 46.2607 -92.3234 46.2607 -473.704 GPRESSURE: 49500 -371.562 -119.738 -121.901 -180.325 193.142 93.8952 -76.1649 -246.836 -313.202 PRESSAVG: 49500 10.3753 19.7194 43.342 19.7194 -21.1778 3.68699 43.342 3.68699 -11.2367 GPRESSAVG: 49500 11.502 19.6609 44.2574 19.8867 -21.8566 2.88707 46.3792 4.28133 -11.0607 TIMING: 49500 CPU: 478.755, 0.00958585/step Wall: 478.755, 0.00958585/step, 0.134468 hours remaining, 3871.386719 MB of memory in use. ENERGY: 49500 1909.7084 10479.0617 6899.8586 85.3987 -81533.2006 634.7924 0.0000 0.0000 24171.6336 -37352.7471 307.1763 -61524.3807 -37325.7983 309.6948 -195.2345 -163.8740 350498.7358 -7.3464 -7.1385 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 WRITING COORDINATES TO DCD FILE AT STEP 49500 WRITING COORDINATES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 482.695 LDB: ============== END OF LOAD BALANCING =============== 482.695 LDB: =============== DONE WITH MIGRATION ================ 482.696 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 483.083 LDB: Largest compute 1348 load 0.043124 is 12.9% of average load 0.334647 LDB: Average compute 0.011298 is 3.4% of average load 0.334647 LDB: TIME 483.086 LOAD: AVG 0.334647 MAX 0.365966 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 483.088 LOAD: AVG 0.334647 MAX 0.365966 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 483.093 LOAD: AVG 0.334647 MAX 0.35278 PROXIES: TOTAL 1114 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 483.096 LDB: =============== DONE WITH MIGRATION ================ 483.098 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 50000 TO 310 KELVIN. PRESSURE: 50000 453.46 70.5296 106.098 70.5296 294.38 -61.1898 106.098 -61.1898 -147.411 GPRESSURE: 50000 436.908 27.3995 179.368 54.4206 264.9 -94.0841 -64.6764 -65.6165 55.4129 PRESSAVG: 50000 -6.0831 82.2233 0.824572 82.2233 -8.24363 -34.2066 0.824572 -34.2066 -9.56325 GPRESSAVG: 50000 -5.57108 83.795 -1.416 81.1089 -6.93422 -33.632 2.48817 -31.791 -11.3469 TIMING: 50000 CPU: 483.594, 0.00967798/step Wall: 483.594, 0.00967798/step, 0.134416 hours remaining, 3871.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50000 1924.0596 10483.6211 6921.5696 91.6330 -81646.5473 595.2838 0.0000 0.0000 24611.2216 -37019.1586 312.7626 -61630.3801 -36823.3604 309.0725 200.1429 252.4071 349755.2437 -7.9633 -7.9507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 50500 TO 310 KELVIN. PRESSURE: 50500 -434.288 49.0289 27.572 49.0289 -279.697 -336.355 27.572 -336.355 -552.143 GPRESSURE: 50500 -447.323 135.606 -84.3915 75.837 -163.941 -263.252 -75.9349 -460.531 -499.473 PRESSAVG: 50500 13.8313 81.9543 -72.8292 81.9543 2.6814 -79.5271 -72.8292 -79.5271 17.1658 GPRESSAVG: 50500 11.4563 81.846 -74.5007 83.8393 1.52933 -79.413 -73.8629 -79.2689 16.2581 TIMING: 50500 CPU: 488.447, 0.00970592/step Wall: 488.447, 0.00970592/step, 0.133456 hours remaining, 3871.386719 MB of memory in use. ENERGY: 50500 1968.0523 10345.9180 6965.5264 93.8138 -81476.6409 387.8778 0.0000 0.0000 24448.7934 -37266.6593 310.6984 -61715.4526 -37150.2980 310.5763 -422.0426 -370.2457 350097.8266 11.2262 9.7479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50500 WRITING COORDINATES TO DCD FILE AT STEP 50500 WRITING COORDINATES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 51000 WRITING COORDINATES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 51000 TO 310 KELVIN. PRESSURE: 51000 -325.399 360.234 373.77 360.234 -745.657 -352.819 373.77 -352.819 -50.34 GPRESSURE: 51000 -179.208 347.933 510.466 189.423 -810.422 -237.54 294.597 -431.306 -106.417 PRESSAVG: 51000 6.55636 94.6773 32.3011 94.6773 -9.7648 -37.388 32.3011 -37.388 -9.89524 GPRESSAVG: 51000 6.47952 95.0168 35.2167 97.5126 -11.0431 -36.6309 32.523 -38.5305 -9.77746 TIMING: 51000 CPU: 493.286, 0.00967899/step Wall: 493.286, 0.00967899/step, 0.131742 hours remaining, 3871.386719 MB of memory in use. ENERGY: 51000 1877.5243 10406.9831 6903.8471 88.7326 -81251.2494 515.4075 0.0000 0.0000 24364.6667 -37094.0881 309.6294 -61458.7548 -36923.8608 308.5687 -373.7987 -365.3489 351079.4038 -4.3679 -4.7803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 498.181 LDB: ============== END OF LOAD BALANCING =============== 498.181 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 498.183 LDB: ============= START OF LOAD BALANCING ============== 498.574 LDB: Largest compute 3306 load 0.040948 is 12.2% of average load 0.335397 LDB: Average compute 0.011361 is 3.4% of average load 0.335397 LDB: TIME 498.577 LOAD: AVG 0.335397 MAX 0.377766 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 498.579 LOAD: AVG 0.335397 MAX 0.377766 PROXIES: TOTAL 1114 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 498.582 LOAD: AVG 0.335397 MAX 0.353516 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 498.585 LDB: =============== DONE WITH MIGRATION ================ 498.587 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 51500 TO 310 KELVIN. PRESSURE: 51500 365.847 102.986 -99.3036 102.986 181.372 140.226 -99.3036 140.226 -794.171 GPRESSURE: 51500 405.659 109.739 -280.189 182.132 88.4627 221.706 68.9882 45.4608 -702.008 PRESSAVG: 51500 -20.5135 22.1865 -37.2641 22.1865 -6.54116 -2.07574 -37.2641 -2.07574 10.9512 GPRESSAVG: 51500 -21.2273 20.4529 -38.4091 22.5444 -7.04913 -2.41452 -36.6083 -2.18894 10.0505 TIMING: 51500 CPU: 498.109, 0.00964597/step Wall: 498.109, 0.00964597/step, 0.129953 hours remaining, 3871.386719 MB of memory in use. ENERGY: 51500 1894.0925 10413.8571 6895.1368 91.0616 -81468.7268 614.4648 0.0000 0.0000 24448.3812 -37111.7327 310.6932 -61560.1140 -36967.7755 310.0205 -82.3172 -69.2955 350964.6534 -5.3678 -6.0753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51500 WRITING COORDINATES TO DCD FILE AT STEP 51500 WRITING COORDINATES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 52000 WRITING COORDINATES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 52000 TO 310 KELVIN. PRESSURE: 52000 330.778 7.27598 12.3988 7.27598 -367.44 229.2 12.3988 229.2 127.373 GPRESSURE: 52000 352.062 255.973 64.0613 -144.071 -173.686 397.587 -64.9225 217.087 12.3787 PRESSAVG: 52000 3.88882 -21.7495 -41.8231 -21.7495 1.62644 -6.29567 -41.8231 -6.29567 8.98599 GPRESSAVG: 52000 4.07227 -21.751 -41.6263 -21.0058 2.76573 -6.12819 -42.9904 -6.38742 8.25116 TIMING: 52000 CPU: 502.978, 0.00973774/step Wall: 502.978, 0.00973774/step, 0.129837 hours remaining, 3871.386719 MB of memory in use. ENERGY: 52000 1921.0563 10463.9889 6918.8917 88.0893 -81644.1830 785.2463 0.0000 0.0000 24524.2665 -36942.6439 311.6576 -61466.9104 -36767.4100 310.2654 30.2367 63.5848 349432.6117 4.8338 5.0297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 REASSIGNING VELOCITIES AT STEP 52500 TO 310 KELVIN. PRESSURE: 52500 -34.7665 -74.707 -330.908 -74.707 -153.317 -175.558 -330.908 -175.558 157.154 GPRESSURE: 52500 82.7679 104.909 -380.515 61.2516 -114.833 -32.1588 -215.12 -188.729 90.8318 PRESSAVG: 52500 -8.43465 42.3714 -39.867 42.3714 4.58542 8.39734 -39.867 8.39734 7.84508 GPRESSAVG: 52500 -7.42993 42.717 -39.6772 42.3388 6.25329 5.81729 -39.3429 9.4292 7.94759 TIMING: 52500 CPU: 507.757, 0.00955765/step Wall: 507.757, 0.00955765/step, 0.126108 hours remaining, 3871.386719 MB of memory in use. ENERGY: 52500 1885.2323 10397.6218 6949.5430 76.9572 -81571.8868 561.8100 0.0000 0.0000 24424.1015 -37276.6209 310.3847 -61700.7225 -37152.4583 310.0760 -10.3097 19.5888 350898.7433 1.3319 2.2570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 WRITING COORDINATES TO DCD FILE AT STEP 52500 WRITING COORDINATES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 513.595 LDB: ============== END OF LOAD BALANCING =============== 513.595 LDB: =============== DONE WITH MIGRATION ================ 513.596 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 513.984 LDB: Largest compute 114 load 0.042423 is 12.6% of average load 0.335605 LDB: Average compute 0.011312 is 3.4% of average load 0.335605 LDB: TIME 513.987 LOAD: AVG 0.335605 MAX 0.368383 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 513.989 LOAD: AVG 0.335605 MAX 0.368383 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 513.993 LOAD: AVG 0.335605 MAX 0.353961 PROXIES: TOTAL 1113 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 513.996 LDB: =============== DONE WITH MIGRATION ================ 513.998 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 53000 WRITING COORDINATES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 53000 TO 310 KELVIN. PRESSURE: 53000 -685.863 -59.6423 -248.919 -59.6423 -517.216 43.3376 -248.919 43.3376 -99.5493 GPRESSURE: 53000 -712.351 -133.902 -122.712 19.9945 -407.105 133.482 -269.908 251.523 -139.058 PRESSAVG: 53000 19.8809 45.3928 24.5897 45.3928 5.69394 -64.998 24.5897 -64.998 4.02457 GPRESSAVG: 53000 21.875 45.1736 25.2565 43.0983 7.18971 -65.1617 23.3332 -63.5731 4.927 TIMING: 53000 CPU: 512.587, 0.00965882/step Wall: 512.587, 0.00965882/step, 0.126101 hours remaining, 3871.386719 MB of memory in use. ENERGY: 53000 1908.2822 10344.5526 6962.9507 95.6004 -81363.5316 396.6331 0.0000 0.0000 24491.1684 -37164.3443 311.2370 -61655.5127 -36927.6375 308.3434 -434.2094 -419.5044 350525.5030 9.8665 11.3306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 REASSIGNING VELOCITIES AT STEP 53500 TO 310 KELVIN. PRESSURE: 53500 -66.8948 152.293 -174.92 152.293 273.7 -210.307 -174.92 -210.307 744.12 GPRESSURE: 53500 -50.5866 180.031 -195.91 183.437 198.47 30.3594 -187.01 -391.935 788.853 PRESSAVG: 53500 3.4969 63.2149 1.07965 63.2149 -1.21554 -59.0677 1.07965 -59.0677 -5.44754 GPRESSAVG: 53500 2.41094 62.9698 1.33871 64.0175 -2.33771 -59.4947 1.6498 -62.378 -3.98632 TIMING: 53500 CPU: 517.39, 0.00960603/step Wall: 517.39, 0.00960603/step, 0.124078 hours remaining, 3871.386719 MB of memory in use. ENERGY: 53500 1867.0724 10346.7226 6910.5900 92.2648 -81604.3749 784.6912 0.0000 0.0000 24452.9337 -37150.1002 310.7511 -61603.0340 -36944.0189 308.4447 316.9751 312.2454 350308.8537 -1.0554 -1.3044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53500 WRITING COORDINATES TO DCD FILE AT STEP 53500 WRITING COORDINATES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 54000 WRITING COORDINATES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 54000 TO 310 KELVIN. PRESSURE: 54000 240.665 105.666 42.5258 105.666 295.267 162.702 42.5258 162.702 -69.0369 GPRESSURE: 54000 395.455 68.9467 -19.6861 73.8486 209.65 237.401 33.1105 176.415 -12.8622 PRESSAVG: 54000 -1.32607 96.4156 40.0393 96.4156 -8.59128 0.402791 40.0393 0.402791 -5.70682 GPRESSAVG: 54000 -2.43524 95.446 41.3366 96.596 -9.62649 -1.3142 41.9338 3.25985 -5.33393 TIMING: 54000 CPU: 522.193, 0.00960685/step Wall: 522.193, 0.00960685/step, 0.122754 hours remaining, 3871.386719 MB of memory in use. ENERGY: 54000 1936.9364 10420.5958 6956.3592 83.1970 -81403.4009 782.7867 0.0000 0.0000 24429.7830 -36793.7429 310.4569 -61223.5258 -36578.1691 310.7218 155.6316 197.4141 351042.7555 -5.2081 -5.7986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 WRITING COORDINATES TO DCD FILE AT STEP 54500 WRITING COORDINATES TO RESTART FILE AT STEP 54500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 54500 TO 310 KELVIN. PRESSURE: 54500 624.81 16.2086 199.185 16.2086 -272.19 243.678 199.185 243.678 363.506 GPRESSURE: 54500 640.648 111.027 146.791 -14.4518 -230.111 260.114 147.388 246.112 316.819 PRESSAVG: 54500 7.54549 15.3818 -26.424 15.3818 -1.0844 -8.61595 -26.424 -8.61595 -14.2818 GPRESSAVG: 54500 7.12591 16.1413 -26.7025 13.9516 -0.287789 -8.05872 -26.7101 -9.40698 -15.2423 TIMING: 54500 CPU: 527.046, 0.00970619/step Wall: 527.046, 0.00970619/step, 0.122675 hours remaining, 3871.386719 MB of memory in use. ENERGY: 54500 1930.5745 10591.0697 6950.4321 105.8941 -81543.4476 681.5921 0.0000 0.0000 24401.4646 -36882.4206 310.0970 -61283.8851 -36740.4954 311.1627 238.7085 242.4520 349788.5641 -2.6069 -2.8014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 LDB: ============= START OF LOAD BALANCING ============== 529.083 LDB: ============== END OF LOAD BALANCING =============== 529.083 LDB: =============== DONE WITH MIGRATION ================ 529.084 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 529.467 LDB: Largest compute 114 load 0.041689 is 12.4% of average load 0.336581 LDB: Average compute 0.011339 is 3.4% of average load 0.336581 LDB: TIME 529.469 LOAD: AVG 0.336581 MAX 0.366276 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 529.472 LOAD: AVG 0.336581 MAX 0.366276 PROXIES: TOTAL 1113 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 529.475 LOAD: AVG 0.336581 MAX 0.35493 PROXIES: TOTAL 1114 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 529.477 LDB: =============== DONE WITH MIGRATION ================ 529.48 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 55000 WRITING COORDINATES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 55000 TO 310 KELVIN. PRESSURE: 55000 441.216 184.731 -127.918 184.731 -288.782 67.1423 -127.918 67.1423 -198.552 GPRESSURE: 55000 446.613 75.1008 -103.381 92.0433 -334.21 60.985 -74.2589 -35.7006 -79.3637 PRESSAVG: 55000 5.77716 13.442 -8.03503 13.442 -12.52 7.24835 -8.03503 7.24835 8.8096 GPRESSAVG: 55000 5.64658 14.5884 -7.65204 11.6235 -14.5414 7.20952 -9.71243 8.77653 8.97304 TIMING: 55000 CPU: 531.895, 0.00969848/step Wall: 531.895, 0.00969848/step, 0.121231 hours remaining, 3871.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 55000 1887.6959 10458.7094 6901.7390 98.0355 -81511.3908 614.9064 0.0000 0.0000 24476.6042 -37073.7003 311.0519 -61550.3045 -36915.1580 311.7025 -15.3730 11.0132 349263.0260 0.6889 0.0261 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 WRITING COORDINATES TO DCD FILE AT STEP 55500 WRITING COORDINATES TO RESTART FILE AT STEP 55500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 55500 TO 310 KELVIN. PRESSURE: 55500 -127.782 -277.953 -436.215 -277.953 -637.623 137.124 -436.215 137.124 -978.217 GPRESSURE: 55500 -291.305 -146.583 -428.631 -137.254 -524.134 93.608 -399.871 136.121 -911.406 PRESSAVG: 55500 -12.2678 23.8015 -49.868 23.8015 5.24167 -5.05448 -49.868 -5.05448 -3.07469 GPRESSAVG: 55500 -12.2859 23.3687 -50.7858 23.8744 3.22663 -4.74605 -47.8251 -3.69214 -3.37892 TIMING: 55500 CPU: 536.719, 0.00964682/step Wall: 536.719, 0.00964682/step, 0.119245 hours remaining, 3871.386719 MB of memory in use. ENERGY: 55500 1932.5214 10415.6004 6912.8472 95.9646 -81163.7147 359.0475 0.0000 0.0000 24370.5814 -37077.1521 309.7045 -61447.7336 -36927.1681 309.8259 -581.2072 -575.6151 351260.7415 -3.3669 -4.1461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55500 WRITING COORDINATES TO DCD FILE AT STEP 56000 WRITING COORDINATES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 56000 TO 310 KELVIN. PRESSURE: 56000 -1119.88 192.384 27.9438 192.384 -902.078 276.689 27.9438 276.689 -367.478 GPRESSURE: 56000 -1004.45 165.193 -22.6411 155.183 -928.787 202.138 87.2821 371.514 -461.18 PRESSAVG: 56000 -6.29523 16.6553 -21.4025 16.6553 -11.637 18.4633 -21.4025 18.4633 -2.71012 GPRESSAVG: 56000 -5.24581 15.4991 -20.9148 18.4382 -12.9594 17.3546 -22.176 20.2184 -3.19776 TIMING: 56000 CPU: 541.535, 0.00963249/step Wall: 541.535, 0.00963249/step, 0.11773 hours remaining, 3871.386719 MB of memory in use. ENERGY: 56000 1876.4263 10410.0276 6956.7183 80.5850 -81286.6597 432.4284 0.0000 0.0000 24490.2119 -37040.2622 311.2248 -61530.4741 -36871.7494 310.2556 -796.4784 -798.1389 352541.6440 -6.8808 -7.1343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 544.5 LDB: ============== END OF LOAD BALANCING =============== 544.5 LDB: =============== DONE WITH MIGRATION ================ 544.501 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 544.887 LDB: Largest compute 1348 load 0.044978 is 13.4% of average load 0.334944 LDB: Average compute 0.011289 is 3.4% of average load 0.334944 LDB: TIME 544.891 LOAD: AVG 0.334944 MAX 0.362504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 544.892 LOAD: AVG 0.334944 MAX 0.362504 PROXIES: TOTAL 1114 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 544.896 LOAD: AVG 0.334944 MAX 0.353265 PROXIES: TOTAL 1114 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 544.899 LDB: =============== DONE WITH MIGRATION ================ 544.902 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 56500 WRITING COORDINATES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 56500 TO 310 KELVIN. PRESSURE: 56500 449.284 -56.9338 -20.2103 -56.9338 -34.2709 -518.092 -20.2103 -518.092 538.059 GPRESSURE: 56500 462.2 -75.0195 141.832 114.15 20.0566 -545.128 -140.523 -341.108 480.185 PRESSAVG: 56500 2.87462 52.3079 30.6406 52.3079 11.1684 -21.2872 30.6406 -21.2872 9.24346 GPRESSAVG: 56500 2.47645 53.7227 30.8966 52.4443 10.9731 -21.0532 30.2448 -20.795 10.4055 TIMING: 56500 CPU: 546.367, 0.00966412/step Wall: 546.367, 0.00966413/step, 0.116775 hours remaining, 3871.386719 MB of memory in use. ENERGY: 56500 1924.5561 10287.8924 6980.3117 88.7878 -81478.6995 557.2879 0.0000 0.0000 24333.6956 -37306.1680 309.2358 -61639.8635 -37241.6475 310.8128 317.6910 320.8138 349644.9528 7.7621 7.9517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56500 WRITING COORDINATES TO DCD FILE AT STEP 57000 WRITING COORDINATES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 57000 TO 310 KELVIN. PRESSURE: 57000 -528.088 -201.869 -25.8144 -201.869 -92.1927 119.628 -25.8144 119.628 -137.379 GPRESSURE: 57000 -428.223 -28.3436 -154.476 -114.812 -250.445 190.039 95.1217 51.6227 -103.537 PRESSAVG: 57000 -1.53471 30.9274 -17.1396 30.9274 0.605709 -27.284 -17.1396 -27.284 -4.80817 GPRESSAVG: 57000 -1.76533 30.3264 -17.1392 34.258 -2.3022 -28.5444 -18.191 -26.4214 -5.49171 TIMING: 57000 CPU: 551.205, 0.00967681/step Wall: 551.205, 0.00967681/step, 0.115584 hours remaining, 3877.386719 MB of memory in use. ENERGY: 57000 1933.3879 10386.7964 6946.9466 94.7864 -81511.3730 614.7450 0.0000 0.0000 24287.2567 -37247.4539 308.6456 -61534.7106 -37062.6674 310.0049 -252.5533 -260.7350 350649.8654 -1.9124 -3.1864 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 REASSIGNING VELOCITIES AT STEP 57500 TO 310 KELVIN. PRESSURE: 57500 27.4812 -367.622 -197.753 -367.622 65.8482 -122.347 -197.753 -122.347 -96.6707 GPRESSURE: 57500 12.0971 -387.65 -238.646 -350.07 165.817 -72.8075 -64.0143 -81.3122 -124.079 PRESSAVG: 57500 -4.02527 -34.4045 4.90823 -34.4045 4.35393 32.1573 4.90823 32.1573 3.16242 GPRESSAVG: 57500 -2.68645 -32.6249 6.25652 -32.4705 3.05229 34.2157 6.13326 31.2031 2.71712 TIMING: 57500 CPU: 556.012, 0.00961401/step Wall: 556.012, 0.00961401/step, 0.113499 hours remaining, 3877.386719 MB of memory in use. ENERGY: 57500 1881.1404 10440.7720 6912.1879 82.6394 -81368.3439 576.4349 0.0000 0.0000 24552.1953 -36922.9741 312.0125 -61475.1694 -36656.4936 309.6725 -1.1138 17.9449 350915.3024 1.1637 1.0277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 WRITING COORDINATES TO DCD FILE AT STEP 57500 WRITING COORDINATES TO RESTART FILE AT STEP 57500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 559.957 LDB: ============== END OF LOAD BALANCING =============== 559.957 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 559.959 LDB: ============= START OF LOAD BALANCING ============== 560.345 LDB: Largest compute 114 load 0.044510 is 13.2% of average load 0.336206 LDB: Average compute 0.011298 is 3.4% of average load 0.336206 LDB: TIME 560.348 LOAD: AVG 0.336206 MAX 0.370689 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 560.351 LOAD: AVG 0.336206 MAX 0.370689 PROXIES: TOTAL 1114 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 560.356 LOAD: AVG 0.336206 MAX 0.354424 PROXIES: TOTAL 1113 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 560.359 LDB: =============== DONE WITH MIGRATION ================ 560.361 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 58000 WRITING COORDINATES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 58000 TO 310 KELVIN. PRESSURE: 58000 381.979 172.566 123.007 172.566 -82.3376 -326.61 123.007 -326.61 -105.307 GPRESSURE: 58000 471.038 182.162 130.228 175.006 -2.14196 -107.332 131.366 -223.332 -244.081 PRESSAVG: 58000 -1.12169 -10.3167 7.08167 -10.3167 0.778943 -42.0286 7.08167 -42.0286 1.60624 GPRESSAVG: 58000 -0.654664 -9.90224 6.05683 -8.93229 0.223013 -42.4247 5.47854 -41.779 1.99387 TIMING: 58000 CPU: 560.846, 0.0096668/step Wall: 560.846, 0.0096668/step, 0.112779 hours remaining, 3877.386719 MB of memory in use. ENERGY: 58000 1900.6870 10439.9400 6981.5721 91.0214 -81266.6908 521.4670 0.0000 0.0000 24497.7674 -36834.2358 311.3208 -61332.0032 -36676.8668 311.1428 64.7782 74.9383 350486.2725 0.4212 0.5207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 WRITING COORDINATES TO DCD FILE AT STEP 58500 WRITING COORDINATES TO RESTART FILE AT STEP 58500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 58500 TO 310 KELVIN. PRESSURE: 58500 -63.7831 164.441 116.486 164.441 -459.353 -215.766 116.486 -215.766 -873.299 GPRESSURE: 58500 24.5361 222.527 80.7816 152.802 -413.615 -141.023 206.183 -111.087 -921.559 PRESSAVG: 58500 -16.9125 -9.383 -8.62127 -9.383 6.70561 -64.792 -8.62127 -64.792 2.16031 GPRESSAVG: 58500 -17.1217 -9.77605 -7.41301 -9.36949 7.0712 -64.6251 -9.80123 -65.4034 2.61115 TIMING: 58500 CPU: 565.643, 0.00959515/step Wall: 565.643, 0.00959515/step, 0.110611 hours remaining, 3877.386719 MB of memory in use. ENERGY: 58500 1882.5620 10561.9089 6922.6544 94.7418 -81203.6081 554.0308 0.0000 0.0000 24541.8145 -36645.8958 311.8806 -61187.7103 -36337.0225 311.5854 -465.4786 -436.8792 351378.5865 -2.6822 -2.4798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58500 WRITING COORDINATES TO DCD FILE AT STEP 59000 WRITING COORDINATES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 59000 TO 310 KELVIN. PRESSURE: 59000 273.755 224.845 180.86 224.845 -58.1373 -235.09 180.86 -235.09 -104.666 GPRESSURE: 59000 273.377 232.365 341.022 191.536 130.574 -85.485 280.869 -65.9077 -276.463 PRESSAVG: 59000 -8.6751 49.0757 15.232 49.0757 -9.91551 -69.563 15.232 -69.563 4.20058 GPRESSAVG: 59000 -7.73191 51.1904 16.5791 47.7473 -13.018 -68.1785 14.1889 -70.8862 4.05881 TIMING: 59000 CPU: 570.449, 0.00961161/step Wall: 570.449, 0.00961161/step, 0.109466 hours remaining, 3877.386719 MB of memory in use. ENERGY: 59000 1969.2893 10426.9284 6917.6029 92.6272 -81628.8738 795.4479 0.0000 0.0000 24347.8258 -37079.1523 309.4153 -61426.9781 -36984.7902 311.8782 36.9841 42.4963 349869.0286 -4.7967 -5.5637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 575.342 LDB: ============== END OF LOAD BALANCING =============== 575.342 LDB: =============== DONE WITH MIGRATION ================ 575.343 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 575.728 LDB: Largest compute 112 load 0.042258 is 12.6% of average load 0.334851 LDB: Average compute 0.011297 is 3.4% of average load 0.334851 LDB: TIME 575.731 LOAD: AVG 0.334851 MAX 0.375138 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 575.733 LOAD: AVG 0.334851 MAX 0.375138 PROXIES: TOTAL 1113 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 575.738 LOAD: AVG 0.334851 MAX 0.353085 PROXIES: TOTAL 1113 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 575.74 LDB: =============== DONE WITH MIGRATION ================ 575.743 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 59500 WRITING COORDINATES TO RESTART FILE AT STEP 59500 FINISHED WRITING RESTART COORDINATES REASSIGNING VELOCITIES AT STEP 59500 TO 310 KELVIN. PRESSURE: 59500 -117.433 -86.6111 -67.3266 -86.6111 477.369 -148.368 -67.3266 -148.368 93.3914 GPRESSURE: 59500 -11.943 75.7909 -29.2635 57.5648 471.981 -190.382 -53.6223 -156.938 56.4918 PRESSAVG: 59500 2.10509 35.2841 37.6438 35.2841 6.06566 -69.1662 37.6438 -69.1662 2.1285 GPRESSAVG: 59500 2.54757 34.1175 37.5222 35.49 5.24736 -68.3963 38.0704 -68.5959 1.14249 TIMING: 59500 CPU: 575.278, 0.00965741/step Wall: 575.278, 0.00965741/step, 0.108646 hours remaining, 3877.386719 MB of memory in use. ENERGY: 59500 1893.0062 10476.2480 6934.8570 90.7206 -81612.6058 719.3661 0.0000 0.0000 24406.5015 -37091.9064 310.1610 -61498.4079 -36910.0130 311.0727 151.1092 172.1765 349794.1095 3.4331 2.9791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59500 WRITING VELOCITIES TO RESTART FILE AT STEP 59500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 60000 TO 310 KELVIN. PRESSURE: 60000 60.7679 155.474 126.206 155.474 -434.219 -177.587 126.206 -177.587 -69.9464 GPRESSURE: 60000 118.559 290.398 116.818 -7.35563 -321.235 -24.7807 222.534 -141.923 -152.268 PRESSAVG: 60000 11.3779 -8.28471 5.37338 -8.28471 11.6089 -4.4947 5.37338 -4.4947 -17.8199 GPRESSAVG: 60000 11.2667 -7.66572 6.25896 -6.80928 12.5173 -1.79537 7.21912 -5.76085 -16.8353 TIMING: 60000 CPU: 580.088, 0.00962007/step Wall: 580.088, 0.00962007/step, 0.10689 hours remaining, 3877.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60000 1905.0458 10413.0219 6950.4345 92.3413 -81229.0436 422.3708 0.0000 0.0000 24305.5268 -37140.3025 308.8778 -61445.8293 -36984.0781 310.0565 -147.7991 -118.3145 349453.2973 1.7223 2.3162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 WRITING COORDINATES TO DCD FILE AT STEP 60500 WRITING COORDINATES TO RESTART FILE AT STEP 60500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 60500 TO 310 KELVIN. PRESSURE: 60500 -193.59 -186.327 -20.534 -186.327 -430.392 -80.8588 -20.534 -80.8588 -522.306 GPRESSURE: 60500 -311.027 -132.422 60.0223 -64.3552 -333.163 -194.918 -68.5683 129.299 -438.441 PRESSAVG: 60500 3.38324 1.52921 -18.0685 1.52921 0.157093 -18.0552 -18.0685 -18.0552 -13.9431 GPRESSAVG: 60500 3.27355 2.28895 -21.4028 0.177736 -3.18097 -16.6977 -18.8419 -16.5802 -12.9779 TIMING: 60500 CPU: 584.95, 0.00972335/step Wall: 584.95, 0.00972335/step, 0.106687 hours remaining, 3877.386719 MB of memory in use. ENERGY: 60500 1912.1745 10466.3845 6884.1814 92.0443 -80994.4833 543.7781 0.0000 0.0000 24354.3634 -36741.5570 309.4984 -61095.9205 -36526.2409 310.7055 -382.0960 -360.8772 350101.3042 -3.4676 -4.2951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 590.793 LDB: ============== END OF LOAD BALANCING =============== 590.794 LDB: =============== DONE WITH MIGRATION ================ 590.795 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 591.18 LDB: Largest compute 2911 load 0.042756 is 12.8% of average load 0.334125 LDB: Average compute 0.011288 is 3.4% of average load 0.334125 LDB: TIME 591.184 LOAD: AVG 0.334125 MAX 0.372002 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 591.186 LOAD: AVG 0.334125 MAX 0.372002 PROXIES: TOTAL 1113 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 591.191 LOAD: AVG 0.334125 MAX 0.352364 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 591.194 LDB: =============== DONE WITH MIGRATION ================ 591.196 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 61000 WRITING COORDINATES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 61000 TO 310 KELVIN. PRESSURE: 61000 69.8889 194.945 188.003 194.945 -506.07 390.64 188.003 390.64 -229.045 GPRESSURE: 61000 75.8445 124.191 160.908 178.554 -472.629 313.422 -34.103 356.531 -192.058 PRESSAVG: 61000 -1.14943 80.7512 -19.1223 80.7512 2.04022 33.6269 -19.1223 33.6269 -1.75713 GPRESSAVG: 61000 -0.24273 79.2807 -18.413 81.5391 2.28399 34.0012 -20.0256 33.9368 -2.42312 TIMING: 61000 CPU: 589.777, 0.00965465/step Wall: 589.777, 0.00965465/step, 0.104592 hours remaining, 3877.386719 MB of memory in use. ENERGY: 61000 1954.6006 10377.7178 6908.7533 86.6065 -81066.4306 488.8570 0.0000 0.0000 24330.6805 -36919.2150 309.1975 -61249.8954 -36794.8065 310.9084 -221.7420 -196.2809 351126.4793 -0.2888 -0.1273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 REASSIGNING VELOCITIES AT STEP 61500 TO 310 KELVIN. PRESSURE: 61500 -901.682 82.2243 159.599 82.2243 57.5956 389.218 159.599 389.218 -433.753 GPRESSURE: 61500 -848.641 129.546 183.856 54.2514 9.24991 410.99 95.3553 305.277 -343.761 PRESSAVG: 61500 13.0277 3.48141 31.613 3.48141 -17.4894 -48.8444 31.613 -48.8444 2.60621 GPRESSAVG: 61500 13.6918 3.50961 32.1263 3.18371 -16.6085 -46.7317 30.7247 -49.2215 4.06647 TIMING: 61500 CPU: 594.568, 0.00958205/step Wall: 594.568, 0.00958205/step, 0.102475 hours remaining, 3877.386719 MB of memory in use. ENERGY: 61500 1870.2488 10465.3917 6968.2224 73.9600 -81229.7407 533.9201 0.0000 0.0000 24437.9427 -36880.0551 310.5606 -61317.9978 -36622.6427 310.7592 -425.9463 -394.3839 350730.5268 -0.6185 0.3833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61500 WRITING COORDINATES TO DCD FILE AT STEP 61500 WRITING COORDINATES TO RESTART FILE AT STEP 61500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 62000 WRITING COORDINATES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 62000 TO 310 KELVIN. PRESSURE: 62000 -9.7059 257.854 -441.694 257.854 481.677 -163.648 -441.694 -163.648 183.824 GPRESSURE: 62000 164.846 366.916 -270.696 308.274 334.896 -178.696 -598.575 -89.8248 87.3201 PRESSAVG: 62000 10.3933 -20.3341 -27.3273 -20.3341 22.1263 -42.8471 -27.3273 -42.8471 3.54931 GPRESSAVG: 62000 9.51833 -21.0302 -24.516 -21.0922 21.4454 -43.7158 -27.0535 -41.3642 4.54904 TIMING: 62000 CPU: 599.384, 0.00963198/step Wall: 599.384, 0.00963199/step, 0.101671 hours remaining, 3877.386719 MB of memory in use. ENERGY: 62000 1895.5063 10519.6993 6912.9464 88.7437 -81381.0931 583.0258 0.0000 0.0000 24322.8232 -37058.3483 309.0976 -61381.1716 -36956.9007 310.7624 218.5985 195.6873 350049.4691 12.0230 11.8376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 WRITING COORDINATES TO DCD FILE AT STEP 62500 WRITING COORDINATES TO RESTART FILE AT STEP 62500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 62500 TO 310 KELVIN. PRESSURE: 62500 223.389 265.502 -47.3584 265.502 -83.6177 -257.659 -47.3584 -257.659 -815.731 GPRESSURE: 62500 96.9766 160.78 58.5611 217.033 -131.33 -249.809 -68.6522 -64.1135 -535.761 PRESSAVG: 62500 2.0538 44.4259 1.42369 44.4259 -2.26613 -26.7523 1.42369 -26.7523 6.42117 GPRESSAVG: 62500 0.713567 44.8382 1.7187 43.407 -2.53607 -27.9868 1.64057 -25.7489 7.7265 TIMING: 62500 CPU: 604.206, 0.00964438/step Wall: 604.206, 0.00964438/step, 0.100462 hours remaining, 3877.386719 MB of memory in use. ENERGY: 62500 1910.4950 10448.4869 6973.7339 101.9034 -81277.5338 593.6966 0.0000 0.0000 24539.4412 -36709.7767 311.8504 -61249.2179 -36453.9435 310.4985 -225.3198 -190.0382 351646.5328 2.0696 1.9680 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 LDB: ============= START OF LOAD BALANCING ============== 606.212 LDB: ============== END OF LOAD BALANCING =============== 606.212 LDB: =============== DONE WITH MIGRATION ================ 606.214 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 606.602 LDB: Largest compute 2906 load 0.042714 is 12.7% of average load 0.336128 LDB: Average compute 0.011313 is 3.4% of average load 0.336128 LDB: TIME 606.604 LOAD: AVG 0.336128 MAX 0.365099 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 606.607 LOAD: AVG 0.336128 MAX 0.365099 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 606.612 LOAD: AVG 0.336128 MAX 0.35452 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 606.614 LDB: =============== DONE WITH MIGRATION ================ 606.616 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 63000 WRITING COORDINATES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 63000 TO 310 KELVIN. PRESSURE: 63000 -268.433 10.0242 16.8301 10.0242 208.278 280.592 16.8301 280.592 209.193 GPRESSURE: 63000 -23.2794 106.418 41.6428 120.802 55.2444 379.226 130.689 109.16 171.242 PRESSAVG: 63000 4.71927 57.1968 23.4919 57.1968 0.119134 -34.7256 23.4919 -34.7256 -1.61922 GPRESSAVG: 63000 5.2622 55.9821 22.9811 55.4453 1.54606 -37.7155 22.5783 -33.6645 -2.94122 TIMING: 63000 CPU: 609.026, 0.00963973/step Wall: 609.026, 0.00963974/step, 0.0990751 hours remaining, 3877.386719 MB of memory in use. ENERGY: 63000 1880.7716 10441.7890 6942.5990 83.6074 -81464.5319 600.8807 0.0000 0.0000 24349.0552 -37165.8291 309.4310 -61514.8843 -36969.7246 310.5405 49.6795 67.7358 349393.1750 1.0731 1.2890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 WRITING COORDINATES TO DCD FILE AT STEP 63500 WRITING COORDINATES TO RESTART FILE AT STEP 63500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 63500 TO 310 KELVIN. PRESSURE: 63500 316.617 206.763 5.92708 206.763 -5.39224 8.23406 5.92708 8.23406 252.742 GPRESSURE: 63500 430.996 177.272 130.798 280.189 -16.4131 -20.5775 -69.2144 -187.469 225.727 PRESSAVG: 63500 20.088 37.5452 11.1879 37.5452 -11.5537 -29.2176 11.1879 -29.2176 5.4295 GPRESSAVG: 63500 20.816 35.6498 11.4964 37.9319 -10.7821 -28.5137 10.6869 -25.9714 4.53166 TIMING: 63500 CPU: 613.792, 0.00953155/step Wall: 613.792, 0.00953155/step, 0.0966393 hours remaining, 3877.386719 MB of memory in use. ENERGY: 63500 1860.7922 10452.7111 6927.6069 72.6540 -81391.2503 600.4294 0.0000 0.0000 24438.5405 -37038.5161 310.5682 -61477.0566 -36923.8371 309.9244 187.9889 213.4364 350122.5078 4.6546 4.8552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63500 WRITING COORDINATES TO DCD FILE AT STEP 64000 WRITING COORDINATES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 64000 TO 310 KELVIN. PRESSURE: 64000 267.09 -100.044 -9.89469 -100.044 368.074 -38.5184 -9.89469 -38.5184 1105.76 GPRESSURE: 64000 354.097 -61.2406 186.333 -92.0499 508.606 -139.085 178.064 47.8676 1031.17 PRESSAVG: 64000 -3.38831 18.5129 46.8302 18.5129 -8.68541 -18.0941 46.8302 -18.0941 -5.09064 GPRESSAVG: 64000 -5.59625 17.1969 48.9298 19.7084 -8.73365 -18.0784 45.822 -19.0083 -5.23565 TIMING: 64000 CPU: 618.778, 0.0099723/step Wall: 618.778, 0.0099723/step, 0.099723 hours remaining, 3877.515625 MB of memory in use. ENERGY: 64000 1886.9386 10436.1125 7002.7420 95.1391 -81806.8377 727.1528 0.0000 0.0000 24580.9966 -37077.7560 312.3785 -61658.7527 -36803.1570 310.3982 580.3090 631.2906 348963.6065 -5.7215 -6.5219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 621.742 LDB: ============== END OF LOAD BALANCING =============== 621.742 LDB: =============== DONE WITH MIGRATION ================ 621.743 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 622.127 LDB: Largest compute 2906 load 0.042735 is 12.7% of average load 0.336975 LDB: Average compute 0.011327 is 3.4% of average load 0.336975 LDB: TIME 622.131 LOAD: AVG 0.336975 MAX 0.362642 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.52 MB LDB: TIME 622.132 LOAD: AVG 0.336975 MAX 0.362642 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3877.52 MB LDB: TIME 622.136 LOAD: AVG 0.336975 MAX 0.355393 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3877.52 MB LDB: ============== END OF LOAD BALANCING =============== 622.139 LDB: =============== DONE WITH MIGRATION ================ 622.141 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 64500 WRITING COORDINATES TO RESTART FILE AT STEP 64500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 64500 TO 310 KELVIN. PRESSURE: 64500 -686.726 -61.5466 -21.5913 -61.5466 -281.965 421.845 -21.5913 421.845 -460.212 GPRESSURE: 64500 -473.024 9.25061 -163.231 -152.741 -313.636 244.971 -3.13998 297.864 -562.606 PRESSAVG: 64500 1.97599 -4.24543 48.0467 -4.24543 -1.49372 43.5119 48.0467 43.5119 7.02386 GPRESSAVG: 64500 3.47135 -2.78517 49.4548 -5.2369 -1.32466 43.0422 46.8725 44.1526 6.63295 TIMING: 64500 CPU: 623.625, 0.00969479/step Wall: 623.625, 0.00969479/step, 0.0956014 hours remaining, 3877.515625 MB of memory in use. ENERGY: 64500 1856.7308 10491.0024 6926.2643 92.6632 -81469.6347 575.4392 0.0000 0.0000 24546.3880 -36981.1467 311.9387 -61527.5346 -36699.5096 310.4783 -476.3008 -449.7555 350708.4365 2.5020 2.9265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64500 WRITING COORDINATES TO DCD FILE AT STEP 65000 WRITING COORDINATES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 65000 TO 310 KELVIN. PRESSURE: 65000 -335.179 -52.799 286.217 -52.799 -38.9526 176.652 286.217 176.652 484.658 GPRESSURE: 65000 -274.481 101.735 360.706 -201.016 27.0301 72.2722 81.1272 7.19375 415.626 PRESSAVG: 65000 8.00015 21.5702 0.752359 21.5702 -2.14394 7.72216 0.75236 7.72216 0.544315 GPRESSAVG: 65000 5.91896 19.4279 1.84093 23.6845 -0.947165 8.19176 -1.95092 7.92751 -0.507007 TIMING: 65000 CPU: 628.404, 0.00955697/step Wall: 628.404, 0.00955697/step, 0.092915 hours remaining, 3877.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 65000 1897.6501 10415.6324 6937.5217 89.2143 -81524.5116 615.8751 0.0000 0.0000 24406.4442 -37162.1738 310.1603 -61568.6180 -37056.8304 311.1947 36.8420 56.0585 350125.9477 2.1335 1.4883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 REASSIGNING VELOCITIES AT STEP 65500 TO 310 KELVIN. PRESSURE: 65500 -22.088 181.319 -130.215 181.319 -204.24 16.7502 -130.215 16.7502 -56.5057 GPRESSURE: 65500 21.9253 133.522 -48.015 155.01 -228.067 39.2372 12.5787 -51.7522 -26.9985 PRESSAVG: 65500 10.252 88.7985 -37.0041 88.7985 6.87534 28.3733 -37.0041 28.3733 4.36262 GPRESSAVG: 65500 9.77418 87.4686 -35.7344 88.3938 6.41165 26.2833 -37.8307 28.005 4.48025 TIMING: 65500 CPU: 633.181, 0.00955444/step Wall: 633.181, 0.00955444/step, 0.0915634 hours remaining, 3877.515625 MB of memory in use. ENERGY: 65500 1923.3129 10327.8419 6950.0506 87.3813 -81524.6968 607.9994 0.0000 0.0000 24258.2302 -37369.8806 308.2767 -61628.1107 -37219.6119 308.8109 -94.2781 -77.7133 349527.6016 7.1633 6.8887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 WRITING COORDINATES TO DCD FILE AT STEP 65500 WRITING COORDINATES TO RESTART FILE AT STEP 65500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 637.101 LDB: ============== END OF LOAD BALANCING =============== 637.101 LDB: =============== DONE WITH MIGRATION ================ 637.102 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 637.487 LDB: Largest compute 2911 load 0.042244 is 12.6% of average load 0.334726 LDB: Average compute 0.011321 is 3.4% of average load 0.334726 LDB: TIME 637.489 LOAD: AVG 0.334726 MAX 0.371138 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.52 MB LDB: TIME 637.492 LOAD: AVG 0.334726 MAX 0.371138 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3877.52 MB LDB: TIME 637.494 LOAD: AVG 0.334726 MAX 0.352992 PROXIES: TOTAL 1110 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3877.52 MB LDB: ============== END OF LOAD BALANCING =============== 637.497 LDB: =============== DONE WITH MIGRATION ================ 637.499 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 66000 WRITING COORDINATES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 66000 TO 310 KELVIN. PRESSURE: 66000 -492.609 264.66 -175.407 264.66 -377.787 280.945 -175.407 280.945 -1160.91 GPRESSURE: 66000 -479.308 96.0738 17.3245 163.193 -269.418 123.204 -159.518 356.649 -1210.5 PRESSAVG: 66000 3.2254 21.1691 -4.02364 21.1691 0.915556 -5.50299 -4.02364 -5.50299 3.87133 GPRESSAVG: 66000 3.52437 21.4395 -3.6017 20.9231 1.71043 -4.36867 -2.84962 -4.66359 4.23785 TIMING: 66000 CPU: 637.997, 0.00963167/step Wall: 637.997, 0.00963167/step, 0.0909658 hours remaining, 3877.515625 MB of memory in use. ENERGY: 66000 1971.7667 10341.7838 6918.6137 83.4618 -81181.6874 421.9636 0.0000 0.0000 24427.0794 -37017.0184 310.4225 -61444.0979 -36830.1031 309.9658 -677.1007 -653.0760 350621.8922 2.6708 3.1576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 REASSIGNING VELOCITIES AT STEP 66500 TO 310 KELVIN. PRESSURE: 66500 349.968 122.998 182.979 122.998 597.691 200.608 182.979 200.608 83.1494 GPRESSURE: 66500 481.476 151.311 386.791 -24.2353 629.527 354.554 -5.83211 210.356 -52.2362 PRESSAVG: 66500 15.7765 78.7579 11.9346 78.7579 4.42105 17.6139 11.9346 17.6139 3.64668 GPRESSAVG: 66500 15.822 78.5607 12.9931 79.62 6.0858 18.05 11.0245 18.1864 3.66697 TIMING: 66500 CPU: 642.825, 0.00965621/step Wall: 642.825, 0.00965621/step, 0.0898564 hours remaining, 3877.515625 MB of memory in use. ENERGY: 66500 1890.3027 10456.8664 6862.0617 75.7510 -81245.7596 565.7787 0.0000 0.0000 24510.1953 -36884.8037 311.4788 -61394.9991 -36486.7436 310.4909 343.6029 352.9224 350706.3217 7.9481 8.5249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66500 WRITING COORDINATES TO DCD FILE AT STEP 66500 WRITING COORDINATES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 67000 WRITING COORDINATES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 67000 TO 310 KELVIN. PRESSURE: 67000 -245.904 -96.9286 148.056 -96.9286 -432.511 22.6962 148.056 22.6962 -345.111 GPRESSURE: 67000 -396.966 64.1186 125.374 -69.2797 -397.855 40.9802 123.387 -99.5997 -228.753 PRESSAVG: 67000 -9.28559 83.4906 -43.9189 83.4906 10.0677 16.4226 -43.9189 16.4226 3.29369 GPRESSAVG: 67000 -8.94679 83.993 -45.7074 82.4426 7.44676 16.5654 -43.4259 16.2637 4.32203 TIMING: 67000 CPU: 647.648, 0.0096453/step Wall: 647.648, 0.0096453/step, 0.0884153 hours remaining, 3877.515625 MB of memory in use. ENERGY: 67000 1918.8953 10399.8922 6886.9688 93.0190 -81392.8772 559.5202 0.0000 0.0000 24552.5662 -36982.0153 312.0172 -61534.5815 -36798.0660 311.0824 -341.1752 -341.1913 350735.9001 1.3586 0.9407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 652.599 LDB: ============== END OF LOAD BALANCING =============== 652.599 LDB: =============== DONE WITH MIGRATION ================ 652.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 652.981 LDB: Largest compute 2981 load 0.044555 is 13.3% of average load 0.335133 LDB: Average compute 0.011323 is 3.4% of average load 0.335133 LDB: TIME 652.984 LOAD: AVG 0.335133 MAX 0.362876 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.52 MB LDB: TIME 652.987 LOAD: AVG 0.335133 MAX 0.362876 PROXIES: TOTAL 1110 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3877.52 MB LDB: TIME 652.991 LOAD: AVG 0.335133 MAX 0.353441 PROXIES: TOTAL 1110 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3877.52 MB LDB: ============== END OF LOAD BALANCING =============== 652.993 LDB: =============== DONE WITH MIGRATION ================ 652.996 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 67500 WRITING COORDINATES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 67500 TO 310 KELVIN. PRESSURE: 67500 253.114 223.404 119.304 223.404 174.444 -406.138 119.304 -406.138 598.414 GPRESSURE: 67500 219.408 126.29 -25.9324 208.795 285.963 -291.592 139.198 -371.58 517.995 PRESSAVG: 67500 -8.55762 28.6048 -12.4652 28.6048 -6.80209 -4.42015 -12.4652 -4.42015 -7.78484 GPRESSAVG: 67500 -9.67099 31.5252 -11.0767 27.7094 -6.04694 -3.96778 -12.8925 -2.47485 -8.14111 TIMING: 67500 CPU: 652.531, 0.00976717/step Wall: 652.531, 0.00976717/step, 0.0881758 hours remaining, 3877.515625 MB of memory in use. ENERGY: 67500 1922.0300 10505.8559 6934.3188 85.6176 -81241.1173 530.7653 0.0000 0.0000 24119.0266 -37143.5031 306.5077 -61262.5297 -37107.5806 311.1475 341.9910 341.1218 350021.0157 -7.7149 -7.9530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67500 WRITING COORDINATES TO DCD FILE AT STEP 68000 WRITING COORDINATES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 68000 TO 310 KELVIN. PRESSURE: 68000 -59.7941 -136.228 62.0346 -136.228 -322.924 98.1485 62.0346 98.1485 496.402 GPRESSURE: 68000 12.5865 -253.188 135.825 -53.4106 -225.739 73.5242 35.5741 122.483 369.435 PRESSAVG: 68000 -0.157082 10.2163 -11.0012 10.2163 -0.693518 -10.9266 -11.0012 -10.9266 7.89792 GPRESSAVG: 68000 -1.52564 12.7311 -11.8807 9.73522 0.225102 -11.8879 -12.6831 -12.0799 7.423 TIMING: 68000 CPU: 657.338, 0.00961375/step Wall: 657.338, 0.00961375/step, 0.0854555 hours remaining, 3877.515625 MB of memory in use. ENERGY: 68000 1833.8512 10425.2280 6913.0435 88.2818 -81354.6275 566.8867 0.0000 0.0000 24419.2747 -37108.0616 310.3233 -61527.3363 -36931.7342 309.8957 37.8947 52.0940 349975.8271 2.3491 2.0408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 WRITING COORDINATES TO DCD FILE AT STEP 68500 WRITING COORDINATES TO RESTART FILE AT STEP 68500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 68500 TO 310 KELVIN. PRESSURE: 68500 254.447 -9.42021 196.727 -9.42021 211.297 -26.9192 196.727 -26.9192 473.919 GPRESSURE: 68500 451.558 -227.404 61.2631 89.4231 49.4032 -199.445 256.365 -130.302 433.292 PRESSAVG: 68500 6.60108 14.2003 -14.0999 14.2003 7.45308 -51.0716 -14.0999 -51.0716 6.61607 GPRESSAVG: 68500 8.73035 14.6017 -14.0606 15.28 7.16674 -51.4504 -12.371 -49.3357 7.20215 TIMING: 68500 CPU: 662.149, 0.00962197/step Wall: 662.149, 0.00962197/step, 0.0841922 hours remaining, 3877.515625 MB of memory in use. ENERGY: 68500 1830.7032 10437.5388 6911.5688 73.1313 -81356.5475 580.7241 0.0000 0.0000 24398.3889 -37124.4924 310.0579 -61522.8813 -36957.7503 309.7868 313.2209 311.4179 350247.8215 6.8901 7.6997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 LDB: ============= START OF LOAD BALANCING ============== 668.004 LDB: ============== END OF LOAD BALANCING =============== 668.004 LDB: =============== DONE WITH MIGRATION ================ 668.005 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 668.392 LDB: Largest compute 2911 load 0.043025 is 12.9% of average load 0.334170 LDB: Average compute 0.011279 is 3.4% of average load 0.334170 LDB: TIME 668.395 LOAD: AVG 0.33417 MAX 0.368519 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.52 MB LDB: TIME 668.397 LOAD: AVG 0.33417 MAX 0.368519 PROXIES: TOTAL 1110 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3877.52 MB LDB: TIME 668.401 LOAD: AVG 0.33417 MAX 0.352263 PROXIES: TOTAL 1110 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3877.52 MB LDB: ============== END OF LOAD BALANCING =============== 668.404 LDB: =============== DONE WITH MIGRATION ================ 668.407 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 69000 WRITING COORDINATES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 69000 TO 310 KELVIN. PRESSURE: 69000 -147.932 364.076 -162.227 364.076 444.874 190.699 -162.227 190.699 634.145 GPRESSURE: 69000 -82.9766 436.522 -206.002 161.866 555.995 271.635 -58.6095 100.709 592.352 PRESSAVG: 69000 8.82381 -42.7506 -35.4373 -42.7506 6.45572 -12.7513 -35.4373 -12.7513 17.4881 GPRESSAVG: 69000 6.46967 -44.4277 -35.2463 -42.9061 9.51928 -11.453 -35.5567 -12.1531 15.4162 TIMING: 69000 CPU: 667.017, 0.00973557/step Wall: 667.017, 0.00973557/step, 0.0838341 hours remaining, 3883.515625 MB of memory in use. ENERGY: 69000 1835.5899 10395.7417 6898.1948 77.2184 -81620.9208 712.5957 0.0000 0.0000 24258.9157 -37442.6646 308.2855 -61701.5802 -37350.8457 309.8083 310.3624 355.1234 350801.5050 10.9225 10.4684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 WRITING COORDINATES TO DCD FILE AT STEP 69500 WRITING COORDINATES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 69500 TO 310 KELVIN. PRESSURE: 69500 126.387 -54.7214 -262.422 -54.7214 -202.075 118.828 -262.422 118.828 31.8603 GPRESSURE: 69500 110.17 -61.4783 -119.347 -34.2244 -127.94 -4.63845 -441.766 32.1751 134.92 PRESSAVG: 69500 4.19546 -37.8196 11.1867 -37.8196 1.18421 -56.6778 11.1867 -56.6778 -1.29377 GPRESSAVG: 69500 4.21104 -36.6506 11.7532 -38.5748 2.53978 -57.0758 12.086 -56.302 -1.01307 TIMING: 69500 CPU: 671.799, 0.00956338/step Wall: 671.799, 0.00956338/step, 0.0810231 hours remaining, 3883.515625 MB of memory in use. ENERGY: 69500 1841.6698 10351.0148 6928.4533 96.6393 -81526.5322 623.1760 0.0000 0.0000 24495.5945 -37189.9845 311.2932 -61685.5790 -36962.8155 309.1790 -14.6093 39.0499 349962.9842 1.3620 1.9126 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69500 WRITING COORDINATES TO DCD FILE AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 70000 TO 310 KELVIN. PRESSURE: 70000 -518.787 -100.334 -44.5095 -100.334 -277.357 87.0108 -44.5095 87.0108 164.444 GPRESSURE: 70000 -521.488 -264.154 1.25643 -27.3633 -308.044 228.775 -43.8325 102.969 141.048 PRESSAVG: 70000 2.6057 -28.322 10.6802 -28.322 8.7243 -26.7367 10.6802 -26.7367 22.9881 GPRESSAVG: 70000 0.660277 -30.4096 10.1049 -28.0213 9.46298 -28.1488 12.0918 -26.0814 23.7237 TIMING: 70000 CPU: 676.578, 0.00955873/step Wall: 676.578, 0.00955873/step, 0.0796561 hours remaining, 3883.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70000 1920.0125 10446.8517 6901.2986 81.9169 -81356.0227 469.1823 0.0000 0.0000 24616.5839 -36920.1767 312.8308 -61536.7606 -36694.9095 310.2382 -210.5666 -229.4948 349992.7838 11.4394 11.2823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 WRITING COORDINATES TO DCD FILE AT STEP 70500 WRITING COORDINATES TO RESTART FILE AT STEP 70500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 70500 TO 310 KELVIN. PRESSURE: 70500 95.28 122.719 418.031 122.719 605.919 -158.449 418.031 -158.449 1061.5 GPRESSURE: 70500 206.62 52.3181 545.114 149.624 638.74 -163.133 245.357 -294.024 1055.01 PRESSAVG: 70500 10.7442 -8.11052 34.2685 -8.11052 6.02612 -14.9561 34.2685 -14.9561 -4.87508 GPRESSAVG: 70500 10.1306 -7.13364 34.7114 -9.23175 5.50132 -15.9444 34.3679 -14.1593 -4.81349 TIMING: 70500 CPU: 681.398, 0.00964027/step Wall: 681.398, 0.00964027/step, 0.0789967 hours remaining, 3883.515625 MB of memory in use. ENERGY: 70500 1842.0521 10458.8909 6880.0192 91.6514 -81579.2322 738.3484 0.0000 0.0000 24418.9774 -37149.2928 310.3195 -61568.2702 -36967.2413 310.6539 587.5648 633.4553 350352.3032 3.9651 3.6061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 LDB: ============= START OF LOAD BALANCING ============== 683.404 LDB: ============== END OF LOAD BALANCING =============== 683.404 LDB: =============== DONE WITH MIGRATION ================ 683.405 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 683.789 LDB: Largest compute 2911 load 0.045998 is 13.7% of average load 0.335487 LDB: Average compute 0.011273 is 3.4% of average load 0.335487 LDB: TIME 683.792 LOAD: AVG 0.335487 MAX 0.363182 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.52 MB LDB: TIME 683.795 LOAD: AVG 0.335487 MAX 0.363182 PROXIES: TOTAL 1110 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3883.52 MB LDB: TIME 683.799 LOAD: AVG 0.335487 MAX 0.353721 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3883.52 MB LDB: ============== END OF LOAD BALANCING =============== 683.801 LDB: =============== DONE WITH MIGRATION ================ 683.804 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 71000 WRITING COORDINATES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 71000 TO 310 KELVIN. PRESSURE: 71000 426.117 -168.488 48.6015 -168.488 131.834 416.511 48.6015 416.511 156.655 GPRESSURE: 71000 470.281 -192.77 212.195 -94.7145 91.7673 362.498 -95.5619 369.788 128.796 PRESSAVG: 71000 -6.8962 25.682 6.1544 25.682 -18.0315 18.5607 6.1544 18.5607 5.08751 GPRESSAVG: 71000 -9.41673 27.5167 6.08765 24.8697 -16.1387 18.7385 6.2938 19.3466 3.62639 TIMING: 71000 CPU: 686.185, 0.00957366/step Wall: 686.185, 0.00957366/step, 0.0771212 hours remaining, 3883.515625 MB of memory in use. ENERGY: 71000 1891.6030 10534.3587 6912.9139 92.6526 -81246.1892 645.3605 0.0000 0.0000 24405.3066 -36763.9938 310.1458 -61169.3004 -36639.0141 310.0124 238.2021 230.2814 351113.3805 -6.6134 -7.3097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 WRITING COORDINATES TO DCD FILE AT STEP 71500 WRITING COORDINATES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 71500 TO 310 KELVIN. PRESSURE: 71500 115.428 -233.905 411.545 -233.905 -110.912 113.469 411.545 113.469 855.29 GPRESSURE: 71500 143.749 -272.207 303.988 -318.963 -194.454 45.6416 224.99 221.158 869.156 PRESSAVG: 71500 21.8883 -17.3843 -39.7336 -17.3843 -11.2636 16.129 -39.7336 16.129 7.79477 GPRESSAVG: 71500 19.7129 -17.1194 -39.3999 -18.4794 -9.10577 15.1706 -39.1444 16.3275 7.53738 TIMING: 71500 CPU: 691.023, 0.00967569/step Wall: 691.023, 0.00967569/step, 0.0765992 hours remaining, 3889.515625 MB of memory in use. ENERGY: 71500 1887.1730 10497.6175 6917.6566 99.6551 -81363.0248 678.1696 0.0000 0.0000 24190.9020 -37091.8509 307.4211 -61282.7530 -37003.5936 311.2226 286.6020 272.8172 349582.9269 6.1398 6.0482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71500 WRITING COORDINATES TO DCD FILE AT STEP 72000 WRITING COORDINATES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 72000 TO 310 KELVIN. PRESSURE: 72000 -483.08 244.961 -110.849 244.961 370.942 -324.272 -110.849 -324.272 683.455 GPRESSURE: 72000 -262.498 179.415 -153.529 208.302 209.665 -387.81 -28.868 -327.206 624.801 PRESSAVG: 72000 -9.1866 -24.8825 -69.6495 -24.8825 -3.41489 -36.1911 -69.6495 -36.1911 -8.05237 GPRESSAVG: 72000 -8.34403 -25.9762 -68.9469 -24.3071 -5.21904 -37.4844 -69.4889 -38.3585 -8.40377 TIMING: 72000 CPU: 695.862, 0.00967875/step Wall: 695.862, 0.00967875/step, 0.0752792 hours remaining, 3889.515625 MB of memory in use. ENERGY: 72000 1917.1623 10399.7311 6870.3824 80.5019 -81501.7335 613.0014 0.0000 0.0000 24482.0872 -37138.8673 311.1215 -61620.9544 -36884.1489 309.6204 190.4388 190.6558 348596.0887 -6.8846 -7.3223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 698.836 LDB: ============== END OF LOAD BALANCING =============== 698.836 LDB: =============== DONE WITH MIGRATION ================ 698.837 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 699.227 LDB: Largest compute 2911 load 0.042528 is 12.7% of average load 0.335295 LDB: Average compute 0.011311 is 3.4% of average load 0.335295 LDB: TIME 699.229 LOAD: AVG 0.335295 MAX 0.367992 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.52 MB LDB: TIME 699.232 LOAD: AVG 0.335295 MAX 0.367992 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3889.52 MB LDB: TIME 699.238 LOAD: AVG 0.335295 MAX 0.353447 PROXIES: TOTAL 1111 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3889.52 MB LDB: ============== END OF LOAD BALANCING =============== 699.24 LDB: =============== DONE WITH MIGRATION ================ 699.243 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 72500 TO 310 KELVIN. PRESSURE: 72500 -703.192 118.102 -113.835 118.102 -280.615 8.33418 -113.835 8.33418 217.62 GPRESSURE: 72500 -567.591 -46.273 -144.499 -164.147 -287.714 -121.051 -275.44 82.8004 237.952 PRESSAVG: 72500 -2.03919 30.0152 10.6205 30.0152 -7.41067 -3.96927 10.6205 -3.96927 10.2721 GPRESSAVG: 72500 -0.386679 29.924 9.39403 31.4027 -6.51814 -3.1187 10.4088 -5.87206 10.1319 TIMING: 72500 CPU: 700.685, 0.0096451/step Wall: 700.685, 0.0096451/step, 0.0736778 hours remaining, 3889.515625 MB of memory in use. ENERGY: 72500 1915.8928 10461.9991 6869.7052 93.1234 -81460.2490 520.3282 0.0000 0.0000 24433.9172 -37165.2831 310.5094 -61599.2003 -36908.6954 309.7606 -255.3954 -205.7845 348893.3683 0.2741 1.0757 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72500 WRITING COORDINATES TO DCD FILE AT STEP 72500 WRITING COORDINATES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 73000 WRITING COORDINATES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 73000 TO 310 KELVIN. PRESSURE: 73000 -124.771 -120.357 116.619 -120.357 -313.716 -237.863 116.619 -237.863 -24.9288 GPRESSURE: 73000 -161.429 -42.936 105.047 -180.961 -192.272 -130.655 127.1 -112.303 -123.346 PRESSAVG: 73000 1.06852 -33.1252 -13.5258 -33.1252 -11.2461 32.1789 -13.5258 32.1789 -2.77233 GPRESSAVG: 73000 2.11742 -33.1003 -15.4619 -35.0077 -11.3985 33.2314 -12.2286 33.0583 -2.5632 TIMING: 73000 CPU: 705.579, 0.00978955/step Wall: 705.579, 0.00978955/step, 0.0734216 hours remaining, 3889.515625 MB of memory in use. ENERGY: 73000 1909.9634 10463.7691 6921.4915 101.4841 -81425.4463 626.1238 0.0000 0.0000 24604.9410 -36797.6734 312.6828 -61402.6144 -36488.8622 309.8867 -154.4716 -159.0157 351742.2830 -4.3166 -3.9481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 REASSIGNING VELOCITIES AT STEP 73500 TO 310 KELVIN. PRESSURE: 73500 119.898 -254.686 94.9974 -254.686 -22.3978 174.642 94.9974 174.642 224.62 GPRESSURE: 73500 2.5807 -180.06 -49.9751 -180.053 94.6349 125.699 -14.1508 165.186 247.19 PRESSAVG: 73500 1.24206 -6.91152 -42.5825 -6.91152 7.89853 27.2534 -42.5825 27.2534 -4.48121 GPRESSAVG: 73500 -0.105465 -8.84508 -42.0254 -10.2402 8.22163 29.2959 -41.658 27.5574 -3.00032 TIMING: 73500 CPU: 710.346, 0.0095331/step Wall: 710.346, 0.0095331/step, 0.0701742 hours remaining, 3889.515625 MB of memory in use. ENERGY: 73500 1894.6345 10385.8059 6857.9229 100.9536 -81354.9044 739.3884 0.0000 0.0000 24464.2602 -36911.9389 310.8950 -61376.1990 -36854.4301 311.5764 107.3735 114.8019 350381.0875 1.5531 1.7053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 WRITING COORDINATES TO DCD FILE AT STEP 73500 WRITING COORDINATES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 714.271 LDB: ============== END OF LOAD BALANCING =============== 714.271 LDB: =============== DONE WITH MIGRATION ================ 714.272 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 714.656 LDB: Largest compute 2914 load 0.042995 is 12.8% of average load 0.335961 LDB: Average compute 0.011315 is 3.4% of average load 0.335961 LDB: TIME 714.659 LOAD: AVG 0.335961 MAX 0.365903 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.52 MB LDB: TIME 714.661 LOAD: AVG 0.335961 MAX 0.365903 PROXIES: TOTAL 1111 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3889.52 MB LDB: TIME 714.666 LOAD: AVG 0.335961 MAX 0.354316 PROXIES: TOTAL 1111 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3889.52 MB LDB: ============== END OF LOAD BALANCING =============== 714.668 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 714.671 WRITING COORDINATES TO DCD FILE AT STEP 74000 WRITING COORDINATES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 74000 TO 310 KELVIN. PRESSURE: 74000 -10.2 -3.17869 204.138 -3.17869 -525.87 -161.579 204.138 -161.579 -239.123 GPRESSURE: 74000 42.5588 -72.9859 104.053 54.8242 -498.666 -74.6849 191.855 -316.283 -265.42 PRESSAVG: 74000 1.24199 -15.1123 30.7237 -15.1123 -10.6516 34.2756 30.7237 34.2756 14.8792 GPRESSAVG: 74000 2.39327 -13.9748 30.1973 -14.2838 -10.2371 35.0634 32.0461 35.1287 15.1644 TIMING: 74000 CPU: 715.165, 0.00963878/step Wall: 715.165, 0.00963878/step, 0.0696134 hours remaining, 3889.515625 MB of memory in use. ENERGY: 74000 1932.8875 10499.5419 6924.4562 97.3802 -81255.4772 532.8764 0.0000 0.0000 24317.1944 -36951.1407 309.0261 -61268.3351 -36795.0729 310.1894 -258.3978 -240.5090 351088.6292 1.8232 2.4402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 WRITING COORDINATES TO DCD FILE AT STEP 74500 WRITING COORDINATES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 74500 TO 310 KELVIN. PRESSURE: 74500 -125.494 -33.0768 384.994 -33.0768 59.6417 -78.8945 384.994 -78.8945 56.6234 GPRESSURE: 74500 -192.583 -182.038 327.337 -10.9223 101.167 6.58708 400.835 15.8839 77.5826 PRESSAVG: 74500 6.06147 -20.4907 37.7609 -20.4907 11.8429 -2.87577 37.7609 -2.87577 0.0634981 GPRESSAVG: 74500 5.22785 -20.0085 37.2742 -18.629 12.4731 -2.48215 37.371 -1.9892 -0.700435 TIMING: 74500 CPU: 719.982, 0.00963288/step Wall: 719.982, 0.00963288/step, 0.0682329 hours remaining, 3889.515625 MB of memory in use. ENERGY: 74500 1897.3809 10385.1144 6931.2253 103.2151 -81676.6314 568.4338 0.0000 0.0000 24249.6901 -37541.5717 308.1682 -61791.2618 -37522.3651 309.8161 -3.0763 -4.6110 349850.6808 5.9893 5.6668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74500 WRITING COORDINATES TO DCD FILE AT STEP 75000 WRITING COORDINATES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 75000 TO 310 KELVIN. PRESSURE: 75000 -187.16 -130.332 -379.253 -130.332 -102.637 292.419 -379.253 292.419 257.489 GPRESSURE: 75000 -175.23 87.4915 -277.245 29.4107 -57.6566 262.85 -466.862 314.753 250.706 PRESSAVG: 75000 -6.95572 9.48486 23.6473 9.48486 8.97242 33.8288 23.6473 33.8288 4.31299 GPRESSAVG: 75000 -5.02514 7.83398 24.9561 11.4773 9.3938 33.6323 22.8113 34.1547 4.76635 TIMING: 75000 CPU: 724.802, 0.00964099/step Wall: 724.802, 0.00964099/step, 0.0669513 hours remaining, 3895.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 75000 1916.0652 10486.8831 6882.0095 88.5135 -81450.4336 537.2285 0.0000 0.0000 24426.2948 -37113.4391 310.4125 -61539.7339 -36857.1147 308.4187 -10.7692 5.9399 350228.5687 2.1099 3.0450 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 729.678 LDB: ============== END OF LOAD BALANCING =============== 729.679 LDB: =============== DONE WITH MIGRATION ================ 729.679 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 730.063 LDB: Largest compute 1348 load 0.041661 is 12.4% of average load 0.334828 LDB: Average compute 0.011319 is 3.4% of average load 0.334828 LDB: TIME 730.065 LOAD: AVG 0.334828 MAX 0.3634 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.52 MB LDB: TIME 730.068 LOAD: AVG 0.334828 MAX 0.3634 PROXIES: TOTAL 1111 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3895.52 MB LDB: TIME 730.073 LOAD: AVG 0.334828 MAX 0.35274 PROXIES: TOTAL 1111 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3895.52 MB LDB: ============== END OF LOAD BALANCING =============== 730.076 LDB: =============== DONE WITH MIGRATION ================ 730.078 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 75500 WRITING COORDINATES TO RESTART FILE AT STEP 75500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 75500 TO 310 KELVIN. PRESSURE: 75500 -346.712 463.059 267.748 463.059 -384.377 -211.383 267.748 -211.383 -378.187 GPRESSURE: 75500 -230.931 218.327 248.383 485.583 -498.765 -66.789 228.291 -137.405 -279.253 PRESSAVG: 75500 13.8592 -3.2963 19.3052 -3.2963 -2.00133 50.6984 19.3052 50.6984 15.1719 GPRESSAVG: 75500 13.0063 -3.97438 19.4004 -3.52417 -3.3095 50.8649 20.5256 52.0676 15.8661 TIMING: 75500 CPU: 729.644, 0.0096825/step Wall: 729.644, 0.0096825/step, 0.0658948 hours remaining, 3895.515625 MB of memory in use. ENERGY: 75500 1864.3779 10360.2955 6875.2357 93.3658 -81350.1078 538.3449 0.0000 0.0000 24276.3489 -37342.1392 308.5070 -61618.4881 -37191.1960 309.6005 -369.7588 -336.3161 350244.7368 9.0099 8.5210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75500 WRITING COORDINATES TO DCD FILE AT STEP 76000 WRITING COORDINATES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 76000 TO 310 KELVIN. PRESSURE: 76000 -303.871 179.274 126.647 179.274 -106.757 92.6479 126.647 92.6479 -323.971 GPRESSURE: 76000 -261.77 -1.85445 207.54 -27.0725 -78.2829 1.32717 -92.6649 -104.808 -301.537 PRESSAVG: 76000 -10.3099 26.043 -85.7095 26.043 -20.7541 30.8388 -85.7095 30.8388 -21.3136 GPRESSAVG: 76000 -9.9633 28.346 -86.2169 25.1598 -20.5996 30.4208 -86.2806 29.7893 -21.1849 TIMING: 76000 CPU: 734.473, 0.00965874/step Wall: 734.473, 0.00965874/step, 0.0643916 hours remaining, 3895.515625 MB of memory in use. ENERGY: 76000 1906.0468 10447.9888 6839.9620 79.8296 -81309.3213 552.1061 0.0000 0.0000 24579.2544 -36904.1336 312.3564 -61483.3880 -36595.9822 310.0153 -244.8660 -213.8634 350545.5573 -17.4592 -17.2493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 WRITING COORDINATES TO DCD FILE AT STEP 76500 WRITING COORDINATES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 76500 TO 310 KELVIN. PRESSURE: 76500 149.132 -94.5753 53.0324 -94.5753 -141.745 -26.0547 53.0324 -26.0547 317.27 GPRESSURE: 76500 172.469 -88.1666 -9.16887 -117.062 -168.895 -16.1349 67.4701 91.5 290.691 PRESSAVG: 76500 -15.6647 7.68855 1.43407 7.68855 6.07733 1.70161 1.43407 1.70161 -1.13759 GPRESSAVG: 76500 -16.1417 7.26251 1.57549 8.23758 3.55012 1.65224 1.50921 4.4264 -0.517186 TIMING: 76500 CPU: 739.283, 0.0096195/step Wall: 739.283, 0.0096195/step, 0.062794 hours remaining, 3895.515625 MB of memory in use. ENERGY: 76500 1880.2433 10383.1768 6884.0154 82.1754 -81135.1269 500.2913 0.0000 0.0000 24510.7390 -36894.4857 311.4857 -61405.2247 -36639.7703 310.9899 108.2190 98.0884 350932.2232 -3.5750 -4.3696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 LDB: ============= START OF LOAD BALANCING ============== 745.174 LDB: ============== END OF LOAD BALANCING =============== 745.174 LDB: =============== DONE WITH MIGRATION ================ 745.175 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 745.566 LDB: Largest compute 1348 load 0.042074 is 12.6% of average load 0.334879 LDB: Average compute 0.011288 is 3.4% of average load 0.334879 LDB: TIME 745.568 LOAD: AVG 0.334879 MAX 0.372343 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.52 MB LDB: TIME 745.571 LOAD: AVG 0.334879 MAX 0.372343 PROXIES: TOTAL 1111 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3895.52 MB LDB: TIME 745.576 LOAD: AVG 0.334879 MAX 0.353043 PROXIES: TOTAL 1111 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3895.52 MB LDB: ============== END OF LOAD BALANCING =============== 745.578 LDB: =============== DONE WITH MIGRATION ================ 745.58 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 77000 WRITING COORDINATES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 77000 TO 310 KELVIN. PRESSURE: 77000 -622.73 -114.073 -135.622 -114.073 262.179 -81.7084 -135.622 -81.7084 491.341 GPRESSURE: 77000 -475.012 -129.647 -214.397 7.60537 337.818 -132.308 119.094 -142.363 403.697 PRESSAVG: 77000 7.34173 47.2963 7.88833 47.2963 -13.0471 -82.5751 7.88833 -82.5751 2.84249 GPRESSAVG: 77000 7.18836 47.9883 7.90502 45.3346 -14.4069 -83.6116 7.84728 -83.0689 2.90242 TIMING: 77000 CPU: 744.165, 0.00976526/step Wall: 744.165, 0.00976526/step, 0.0623891 hours remaining, 3895.515625 MB of memory in use. ENERGY: 77000 1887.9641 10308.7156 6886.4770 97.2978 -81511.4385 649.3915 0.0000 0.0000 24528.6766 -37152.9158 311.7136 -61681.5925 -36989.2621 310.1160 43.5968 88.8344 350574.8340 -0.9543 -1.4387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 WRITING COORDINATES TO DCD FILE AT STEP 77500 WRITING COORDINATES TO RESTART FILE AT STEP 77500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 77500 TO 310 KELVIN. PRESSURE: 77500 503.085 452.514 -19.2301 452.514 662.035 -85.8409 -19.2301 -85.8409 25.4407 GPRESSURE: 77500 547.052 465.234 -14.6137 451.593 708.836 -47.3809 -58.1468 4.0579 0.162671 PRESSAVG: 77500 -1.56993 56.9067 26.8641 56.9067 5.99673 21.0466 26.8641 21.0466 -11.859 GPRESSAVG: 77500 -0.90981 54.805 28.5939 57.4338 6.10237 22.4783 25.3965 21.9119 -11.2513 TIMING: 77500 CPU: 748.958, 0.00958447/step Wall: 748.958, 0.00958447/step, 0.059903 hours remaining, 3895.515625 MB of memory in use. ENERGY: 77500 1887.3195 10444.8310 6881.4809 103.3616 -81479.3374 683.1186 0.0000 0.0000 24282.3129 -37196.9130 308.5828 -61479.2259 -37053.8192 309.5612 396.8537 418.6835 350364.3907 -2.4774 -2.0196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77500 WRITING COORDINATES TO DCD FILE AT STEP 78000 WRITING COORDINATES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 78000 TO 310 KELVIN. PRESSURE: 78000 -182.384 -153.694 49.7914 -153.694 -156.765 -8.75956 49.7914 -8.75956 28.6723 GPRESSURE: 78000 6.39986 -173.243 75.8924 -133.498 -169.954 -170.609 39.1817 -103.742 -90.2617 PRESSAVG: 78000 8.38806 38.7439 52.6834 38.7439 10.9421 30.4775 52.6834 30.4775 3.3536 GPRESSAVG: 78000 8.69611 39.4962 52.6619 36.9486 10.8031 29.9188 52.1911 30.0045 4.91825 TIMING: 78000 CPU: 753.732, 0.00954882/step Wall: 753.732, 0.00954882/step, 0.0583539 hours remaining, 3895.515625 MB of memory in use. ENERGY: 78000 1813.0284 10530.4153 6908.8830 109.0511 -81437.0948 577.3220 0.0000 0.0000 24564.2089 -36934.1861 312.1652 -61498.3950 -36700.4020 309.6092 -103.4921 -84.6053 351056.1283 7.5613 8.1391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 WRITING COORDINATES TO DCD FILE AT STEP 78500 WRITING COORDINATES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 78500 TO 310 KELVIN. PRESSURE: 78500 -28.6855 -333.444 161.109 -333.444 -221.859 435.74 161.109 435.74 565.552 GPRESSURE: 78500 23.4841 -320.259 219.221 -169.583 -142.999 454.909 83.2508 359.695 480.292 PRESSAVG: 78500 -5.50457 46.8977 28.9701 46.8977 -0.466666 46.6504 28.9701 46.6504 -0.328256 GPRESSAVG: 78500 -6.51638 44.9705 28.3698 46.9392 -1.24032 47.4411 30.3681 47.4778 0.473245 TIMING: 78500 CPU: 758.517, 0.00957062/step Wall: 758.517, 0.00957062/step, 0.0571579 hours remaining, 3895.515625 MB of memory in use. ENERGY: 78500 1872.8940 10571.7243 6878.3078 87.0779 -81724.9116 681.3462 0.0000 0.0000 24365.5191 -37268.0424 309.6402 -61633.5615 -37168.1875 310.3412 105.0025 120.2590 351901.2297 -2.0998 -2.4278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 LDB: ============= START OF LOAD BALANCING ============== 760.523 LDB: ============== END OF LOAD BALANCING =============== 760.523 LDB: =============== DONE WITH MIGRATION ================ 760.524 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 760.91 LDB: Largest compute 2914 load 0.042022 is 12.5% of average load 0.337008 LDB: Average compute 0.011277 is 3.3% of average load 0.337008 LDB: TIME 760.913 LOAD: AVG 0.337008 MAX 0.368697 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.52 MB LDB: TIME 760.916 LOAD: AVG 0.337008 MAX 0.368697 PROXIES: TOTAL 1111 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3895.52 MB LDB: TIME 760.921 LOAD: AVG 0.337008 MAX 0.355386 PROXIES: TOTAL 1114 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3895.52 MB LDB: ============== END OF LOAD BALANCING =============== 760.924 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 760.927 WRITING COORDINATES TO DCD FILE AT STEP 79000 WRITING COORDINATES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 79000 TO 310 KELVIN. PRESSURE: 79000 199.247 77.6049 181.77 77.6049 446.22 384.042 181.77 384.042 -153.117 GPRESSURE: 79000 217.076 49.4009 212.685 51.845 290.111 472.719 63.0682 285.739 29.6017 PRESSAVG: 79000 -2.03742 49.3789 -37.0063 49.3789 -2.42065 8.13707 -37.0063 8.13707 -14.9656 GPRESSAVG: 79000 -1.94133 49.4586 -37.1051 49.0338 -2.91602 8.17415 -37.5728 10.1509 -12.6555 TIMING: 79000 CPU: 763.352, 0.0096688/step Wall: 763.352, 0.0096688/step, 0.0564013 hours remaining, 3895.515625 MB of memory in use. ENERGY: 79000 1865.9816 10418.1219 6894.9050 95.6383 -81701.4648 795.2086 0.0000 0.0000 24399.2203 -37232.3891 310.0685 -61631.6094 -36988.1657 308.9539 164.1168 178.9296 350154.9919 -6.4746 -5.8376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 WRITING COORDINATES TO DCD FILE AT STEP 79500 WRITING COORDINATES TO RESTART FILE AT STEP 79500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 79500 TO 310 KELVIN. PRESSURE: 79500 428.544 -301.935 -118.816 -301.935 9.96887 -243.036 -118.816 -243.036 -525.748 GPRESSURE: 79500 259.564 -248.951 -24.1001 -254.14 61.5123 -193.585 -204.455 -304.448 -357.961 PRESSAVG: 79500 5.08799 75.5409 -25.117 75.5409 18.1287 42.9434 -25.117 42.9434 7.49684 GPRESSAVG: 79500 4.77817 75.1161 -24.8393 76.3191 16.2964 41.8175 -24.7762 41.028 8.14973 TIMING: 79500 CPU: 768.226, 0.00974849/step Wall: 768.226, 0.0097485/step, 0.0555123 hours remaining, 3895.515625 MB of memory in use. ENERGY: 79500 1932.8514 10476.8191 6874.0273 97.1176 -81722.9877 749.3231 0.0000 0.0000 24388.3871 -37204.4622 309.9308 -61592.8493 -36973.0281 309.1667 -29.0782 -12.2949 350492.8135 10.2378 9.7414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79500 WRITING COORDINATES TO DCD FILE AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 80000 TO 310 KELVIN. PRESSURE: 80000 -339.943 360.464 225.436 360.464 -323.599 -142.699 225.436 -142.699 259.554 GPRESSURE: 80000 -300.017 266.253 168.485 362.33 -284.518 -223.232 161.675 149.667 204.295 PRESSAVG: 80000 10.4148 42.5207 -7.48588 42.5207 -7.68073 57.3791 -7.48588 57.3791 -23.4709 GPRESSAVG: 80000 9.32249 40.7016 -5.90596 41.622 -8.10423 57.6283 -10.2141 56.1697 -22.6299 TIMING: 80000 CPU: 773.02, 0.00958762/step Wall: 773.02, 0.00958761/step, 0.0532645 hours remaining, 3895.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80000 1976.1517 10416.6153 6894.6194 89.2634 -81256.4545 385.8188 0.0000 0.0000 24287.9798 -37206.0061 308.6548 -61493.9859 -37136.3281 310.4118 -134.6627 -126.7469 349207.9717 -6.9123 -7.1372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 775.986 LDB: ============== END OF LOAD BALANCING =============== 775.986 LDB: =============== DONE WITH MIGRATION ================ 775.987 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 776.37 LDB: Largest compute 112 load 0.040433 is 12.0% of average load 0.335865 LDB: Average compute 0.011345 is 3.4% of average load 0.335865 LDB: TIME 776.373 LOAD: AVG 0.335865 MAX 0.370579 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.52 MB LDB: TIME 776.375 LOAD: AVG 0.335865 MAX 0.370579 PROXIES: TOTAL 1114 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3895.52 MB LDB: TIME 776.38 LOAD: AVG 0.335865 MAX 0.353945 PROXIES: TOTAL 1113 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3895.52 MB LDB: ============== END OF LOAD BALANCING =============== 776.383 LDB: =============== DONE WITH MIGRATION ================ 776.385 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 80500 WRITING COORDINATES TO RESTART FILE AT STEP 80500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 80500 TO 310 KELVIN. PRESSURE: 80500 -806.142 34.7726 96.0346 34.7726 117.588 -405.19 96.0346 -405.19 291.359 GPRESSURE: 80500 -683.046 -247.046 180.428 27.2443 52.2139 -387.77 -115.206 -326.677 251.49 PRESSAVG: 80500 9.33072 0.352046 -25.5293 0.352046 6.10456 25.2426 -25.5293 25.2426 -5.70739 GPRESSAVG: 80500 10.7457 -0.651946 -26.0406 -0.0127543 6.17774 26.1449 -24.8944 24.3025 -6.24819 TIMING: 80500 CPU: 777.831, 0.00962255/step Wall: 777.831, 0.00962255/step, 0.0521222 hours remaining, 3895.515625 MB of memory in use. ENERGY: 80500 1889.4683 10460.8700 6820.1651 89.0517 -81541.0491 664.7819 0.0000 0.0000 24288.0265 -37328.6856 308.6554 -61616.7122 -37129.4958 309.9972 -132.3983 -126.4473 349501.5208 3.2426 3.5584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80500 WRITING COORDINATES TO DCD FILE AT STEP 81000 WRITING COORDINATES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 81000 TO 310 KELVIN. PRESSURE: 81000 467.254 47.4853 152.382 47.4853 -30.696 -250.571 152.382 -250.571 35.1256 GPRESSURE: 81000 450.712 242.378 81.8312 107.104 13.0251 -392.903 117.403 -159.426 72.5067 PRESSAVG: 81000 6.98616 61.9747 -59.4449 61.9747 9.24322 -15.0495 -59.4449 -15.0495 5.3582 GPRESSAVG: 81000 7.46959 60.2984 -59.1808 61.0072 9.07737 -14.2313 -60.7504 -15.1807 5.27853 TIMING: 81000 CPU: 782.768, 0.00987314/step Wall: 782.768, 0.00987314/step, 0.0521082 hours remaining, 3895.515625 MB of memory in use. ENERGY: 81000 1853.0324 10300.9322 6833.9599 91.1082 -81616.1728 820.8638 0.0000 0.0000 24407.2625 -37309.0138 310.1707 -61716.2763 -37103.8263 307.8913 157.2280 178.7480 350134.8636 7.1959 7.2752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 WRITING COORDINATES TO DCD FILE AT STEP 81500 WRITING COORDINATES TO RESTART FILE AT STEP 81500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 81500 TO 310 KELVIN. PRESSURE: 81500 -422.753 -235.717 -239.008 -235.717 164.285 142.373 -239.008 142.373 -358.244 GPRESSURE: 81500 -387.742 51.0456 -280.891 -324.888 95.8381 37.6427 -216.359 -28.8704 -271.741 PRESSAVG: 81500 3.66553 44.9027 7.35266 44.9027 7.37396 -21.4361 7.35266 -21.4361 12.0003 GPRESSAVG: 81500 2.04143 47.4898 6.85988 43.4362 6.39543 -24.5165 8.41705 -21.0032 13.5634 TIMING: 81500 CPU: 787.627, 0.00971927/step Wall: 787.627, 0.00971927/step, 0.0499462 hours remaining, 3895.515625 MB of memory in use. ENERGY: 81500 1981.0430 10399.6805 6910.2198 103.0039 -81343.0453 593.8340 0.0000 0.0000 24351.1093 -37004.1548 309.4571 -61355.2641 -36858.4538 310.0432 -205.5707 -187.8814 351015.5970 7.6799 7.3334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 LDB: ============= START OF LOAD BALANCING ============== 791.552 LDB: ============== END OF LOAD BALANCING =============== 791.552 LDB: =============== DONE WITH MIGRATION ================ 791.553 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 791.94 LDB: Largest compute 3138 load 0.042075 is 12.5% of average load 0.337838 LDB: Average compute 0.011334 is 3.4% of average load 0.337838 LDB: TIME 791.943 LOAD: AVG 0.337838 MAX 0.365437 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.52 MB LDB: TIME 791.946 LOAD: AVG 0.337838 MAX 0.365437 PROXIES: TOTAL 1113 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3895.52 MB LDB: TIME 791.951 LOAD: AVG 0.337838 MAX 0.356266 PROXIES: TOTAL 1116 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3895.52 MB LDB: ============== END OF LOAD BALANCING =============== 791.954 LDB: =============== DONE WITH MIGRATION ================ 791.956 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 82000 WRITING COORDINATES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 82000 TO 310 KELVIN. PRESSURE: 82000 216.407 -41.81 -413.027 -41.81 451.943 429.407 -413.027 429.407 499.023 GPRESSURE: 82000 313.983 -35.3611 -223.158 94.0259 466.321 389.536 -361.528 313.438 444.555 PRESSAVG: 82000 -17.0712 -37.1034 -42.6826 -37.1034 -3.38714 59.7561 -42.6826 59.7561 -12.0527 GPRESSAVG: 82000 -16.7723 -33.4876 -41.9023 -36.2204 -3.60341 58.5121 -42.832 61.0104 -11.194 TIMING: 82000 CPU: 792.451, 0.00964709/step Wall: 792.451, 0.00964709/step, 0.0482355 hours remaining, 3895.515625 MB of memory in use. ENERGY: 82000 1873.3904 10313.6802 6943.1953 92.4423 -81396.6481 736.5137 0.0000 0.0000 24367.3865 -37070.0397 309.6639 -61437.4262 -36934.3445 309.7433 389.1244 408.2864 350795.2815 -10.8370 -10.5232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 WRITING COORDINATES TO DCD FILE AT STEP 82500 WRITING COORDINATES TO RESTART FILE AT STEP 82500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 82500 TO 310 KELVIN. PRESSURE: 82500 333.168 -357.478 143.055 -357.478 -197.224 88.5296 143.055 88.5296 164.447 GPRESSURE: 82500 356.645 -317.134 170.961 -401.826 -210.692 73.54 31.1109 216.246 193.121 PRESSAVG: 82500 9.31436 -32.5756 -54.8701 -32.5756 -2.58841 98.1947 -54.8701 98.1947 -1.7458 GPRESSAVG: 82500 10.5026 -32.0229 -54.5484 -35.3847 -3.35104 98.2914 -54.4619 98.369 -1.98743 TIMING: 82500 CPU: 797.258, 0.00961481/step Wall: 797.258, 0.00961481/step, 0.0467387 hours remaining, 3901.515625 MB of memory in use. ENERGY: 82500 1913.3208 10561.6490 6923.6941 66.9267 -81192.9796 657.9905 0.0000 0.0000 24349.2864 -36720.1121 309.4339 -61069.3985 -36538.9130 309.8266 100.1304 113.0246 352414.1092 1.6600 1.7214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82500 WRITING COORDINATES TO DCD FILE AT STEP 83000 WRITING COORDINATES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 83000 TO 310 KELVIN. PRESSURE: 83000 371.405 240.132 190.164 240.132 -459.306 405.778 190.164 405.778 -176.735 GPRESSURE: 83000 292.276 155.353 260.36 51.6146 -398.668 341.287 150.644 238.327 -74.1411 PRESSAVG: 83000 14.1154 -29.7523 18.6923 -29.7523 6.42658 10.1606 18.6923 10.1606 6.99546 GPRESSAVG: 83000 12.1031 -28.7881 16.492 -29.6376 5.4772 11.1956 17.7566 6.68151 8.73638 TIMING: 83000 CPU: 802.069, 0.0096217/step Wall: 802.069, 0.0096217/step, 0.0454358 hours remaining, 3901.515625 MB of memory in use. ENERGY: 83000 1912.6236 10394.3678 6917.7148 73.2518 -81652.1927 736.1140 0.0000 0.0000 24567.3514 -37050.7693 312.2051 -61618.1206 -36887.9321 311.1445 -88.2121 -60.1780 349880.8646 9.1791 8.7722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 806.938 LDB: ============== END OF LOAD BALANCING =============== 806.938 LDB: =============== DONE WITH MIGRATION ================ 806.939 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 807.326 LDB: Largest compute 112 load 0.042895 is 12.7% of average load 0.337964 LDB: Average compute 0.011336 is 3.4% of average load 0.337964 LDB: TIME 807.328 LOAD: AVG 0.337964 MAX 0.36779 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 807.331 LOAD: AVG 0.337964 MAX 0.36779 PROXIES: TOTAL 1116 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3901.52 MB LDB: TIME 807.335 LOAD: AVG 0.337964 MAX 0.356317 PROXIES: TOTAL 1115 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 807.337 LDB: =============== DONE WITH MIGRATION ================ 807.34 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 83500 WRITING COORDINATES TO RESTART FILE AT STEP 83500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 83500 TO 310 KELVIN. PRESSURE: 83500 -722.74 209.162 260.962 209.162 -610.177 2.21007 260.962 2.21007 -15.4726 GPRESSURE: 83500 -694.092 51.3475 91.7587 282.668 -573.214 -0.806996 285.304 54.0809 -2.6753 PRESSAVG: 83500 11.0834 -23.1634 -44.5736 -23.1634 -6.05757 -15.8889 -44.5736 -15.8889 -10.2264 GPRESSAVG: 83500 10.9921 -23.2288 -42.7839 -22.5137 -8.07424 -15.4862 -44.0539 -14.1507 -8.88015 TIMING: 83500 CPU: 806.879, 0.00962053/step Wall: 806.879, 0.00962053/step, 0.0440941 hours remaining, 3901.515625 MB of memory in use. ENERGY: 83500 1913.6373 10434.8684 6947.5268 96.4919 -81209.1228 503.8971 0.0000 0.0000 24411.5932 -36901.1080 310.2257 -61312.7012 -36674.4777 311.3101 -449.4633 -423.3271 351560.2911 -1.7335 -1.9874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83500 WRITING COORDINATES TO DCD FILE AT STEP 84000 WRITING COORDINATES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 84000 TO 310 KELVIN. PRESSURE: 84000 250.585 65.037 -22.8727 65.037 137.649 338.857 -22.8727 338.857 -546.97 GPRESSURE: 84000 259.747 42.526 -56.0526 -61.8226 134.795 290.65 19.0693 251.377 -435.273 PRESSAVG: 84000 16.5256 54.078 -45.2904 54.078 -1.5101 27.347 -45.2904 27.347 -13.5242 GPRESSAVG: 84000 15.8198 53.8537 -45.4375 53.4086 -2.11608 27.1069 -46.5377 27.8176 -12.6677 TIMING: 84000 CPU: 811.694, 0.0096289/step Wall: 811.694, 0.0096289/step, 0.0427951 hours remaining, 3907.515625 MB of memory in use. ENERGY: 84000 1942.4814 10496.7676 6960.5271 87.8122 -81516.8338 765.3740 0.0000 0.0000 24514.5141 -36749.3574 311.5336 -61263.8715 -36570.0152 312.5323 -52.9119 -13.5767 350570.5259 0.4971 0.3453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 WRITING COORDINATES TO DCD FILE AT STEP 84500 WRITING COORDINATES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 84500 TO 310 KELVIN. PRESSURE: 84500 605.657 -14.604 134.018 -14.604 -176.966 26.5958 134.018 26.5958 198.598 GPRESSURE: 84500 530.297 -12.0631 62.6406 -108.207 -127.791 161.737 382.001 -126.843 211.755 PRESSAVG: 84500 -3.57536 20.3369 8.81006 20.3369 9.1415 45.2017 8.81006 45.2017 6.74636 GPRESSAVG: 84500 -4.22445 19.2061 7.57892 19.1594 11.0575 45.5081 7.66727 44.0553 6.30752 TIMING: 84500 CPU: 816.518, 0.00964866/step Wall: 816.518, 0.00964866/step, 0.0415429 hours remaining, 3907.515625 MB of memory in use. ENERGY: 84500 1910.9217 10541.2624 6840.2447 95.3437 -81156.3532 420.3017 0.0000 0.0000 24429.4138 -36918.8652 310.4522 -61348.2790 -36714.0527 310.6755 209.0962 204.7536 350722.3541 4.1042 4.3802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 LDB: ============= START OF LOAD BALANCING ============== 822.35 LDB: ============== END OF LOAD BALANCING =============== 822.35 LDB: =============== DONE WITH MIGRATION ================ 822.351 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 822.737 LDB: Largest compute 718 load 0.041964 is 12.4% of average load 0.337297 LDB: Average compute 0.011330 is 3.4% of average load 0.337297 LDB: TIME 822.74 LOAD: AVG 0.337297 MAX 0.365783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.52 MB LDB: TIME 822.743 LOAD: AVG 0.337297 MAX 0.365783 PROXIES: TOTAL 1115 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3907.52 MB LDB: TIME 822.747 LOAD: AVG 0.337297 MAX 0.355728 PROXIES: TOTAL 1115 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3907.52 MB LDB: ============== END OF LOAD BALANCING =============== 822.749 LDB: =============== DONE WITH MIGRATION ================ 822.751 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 85000 WRITING COORDINATES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 85000 TO 310 KELVIN. PRESSURE: 85000 -361.702 -72.1856 -107.481 -72.1856 18.4276 -105.212 -107.481 -105.212 -175.124 GPRESSURE: 85000 -460.414 -67.1915 -110.314 -63.3767 145.893 -191.71 -144.976 -5.3828 -185.62 PRESSAVG: 85000 6.10087 15.486 -66.5367 15.486 6.45503 1.84982 -66.5367 1.84982 -4.37102 GPRESSAVG: 85000 6.89063 16.3337 -65.8814 15.9209 5.95003 2.3848 -68.0511 2.44614 -4.53294 TIMING: 85000 CPU: 821.339, 0.00964238/step Wall: 821.339, 0.00964238/step, 0.0401766 hours remaining, 3907.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 85000 1903.9343 10347.1994 6942.3318 91.0915 -81495.6302 627.8997 0.0000 0.0000 24437.4382 -37145.7353 310.5541 -61583.1735 -36989.9209 311.1498 -172.7996 -166.7133 350307.7287 2.7283 2.7692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING COORDINATES TO DCD FILE AT STEP 85500 WRITING COORDINATES TO RESTART FILE AT STEP 85500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 85500 TO 310 KELVIN. PRESSURE: 85500 302.89 25.1905 204.477 25.1905 -445.257 42.8977 204.477 42.8977 -370.893 GPRESSURE: 85500 182.711 -90.3463 237.307 189.471 -356.223 -29.5378 177.153 -113.175 -246.549 PRESSAVG: 85500 20.7676 -24.4084 -15.2201 -24.4084 -12.3032 0.546709 -15.2201 0.546709 6.85829 GPRESSAVG: 85500 18.4526 -23.4305 -13.1779 -25.3211 -12.8959 0.392551 -13.1237 0.0923725 5.75376 TIMING: 85500 CPU: 826.151, 0.00962373/step Wall: 826.151, 0.00962373/step, 0.0387623 hours remaining, 3907.515625 MB of memory in use. ENERGY: 85500 1951.0675 10443.8112 6843.5279 84.3825 -81446.7196 622.8431 0.0000 0.0000 24377.5272 -37123.5604 309.7928 -61501.0876 -36933.5809 309.3554 -171.0866 -140.0205 352038.7841 5.1076 3.7701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85500 WRITING COORDINATES TO DCD FILE AT STEP 86000 WRITING COORDINATES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 86000 TO 310 KELVIN. PRESSURE: 86000 356.847 -103.848 -267.018 -103.848 -142.095 -56.9084 -267.018 -56.9084 117.563 GPRESSURE: 86000 392.161 -216.17 -224.756 -155.744 -163.806 -107.759 -150.304 -119.492 116.972 PRESSAVG: 86000 -5.19505 -77.669 -13.9375 -77.669 7.17663 1.3731 -13.9375 1.3731 5.91749 GPRESSAVG: 86000 -6.21321 -78.6324 -14.2661 -80.394 8.5406 0.87358 -13.3173 3.19083 5.6894 TIMING: 86000 CPU: 830.962, 0.00962209/step Wall: 830.962, 0.00962209/step, 0.0374192 hours remaining, 3907.515625 MB of memory in use. ENERGY: 86000 1917.5743 10433.6760 6875.7573 97.9523 -81600.9394 685.5941 0.0000 0.0000 24194.6541 -37395.7313 307.4688 -61590.3854 -37261.5590 310.3320 110.7716 115.1090 350485.4652 2.6330 2.6723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 WRITING COORDINATES TO DCD FILE AT STEP 86500 WRITING COORDINATES TO RESTART FILE AT STEP 86500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 86500 TO 310 KELVIN. PRESSURE: 86500 -85.392 -153.228 -291.532 -153.228 -105.434 182.44 -291.532 182.44 15.6095 GPRESSURE: 86500 17.7254 112.977 -165.93 -54.6707 -29.0356 72.1736 -370.348 81.6725 -10.3429 PRESSAVG: 86500 1.63407 28.8808 -11.5585 28.8808 4.66743 8.08026 -11.5585 8.08026 3.11067 GPRESSAVG: 86500 2.06522 29.4423 -11.7643 29.0476 4.61144 6.88678 -11.6761 7.83198 3.05314 TIMING: 86500 CPU: 835.747, 0.0095704/step Wall: 835.747, 0.0095704/step, 0.035889 hours remaining, 3907.515625 MB of memory in use. ENERGY: 86500 1901.9242 10412.6928 6884.2417 82.8077 -81601.7565 767.9806 0.0000 0.0000 24416.6279 -37135.4818 310.2897 -61552.1096 -36810.7108 308.1736 -58.4053 -7.2177 352145.7717 3.1374 3.2433 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 LDB: ============= START OF LOAD BALANCING ============== 837.753 LDB: ============== END OF LOAD BALANCING =============== 837.754 LDB: =============== DONE WITH MIGRATION ================ 837.755 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 838.135 LDB: Largest compute 480 load 0.041883 is 12.5% of average load 0.334501 LDB: Average compute 0.011283 is 3.4% of average load 0.334501 LDB: TIME 838.138 LOAD: AVG 0.334501 MAX 0.36291 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.52 MB LDB: TIME 838.14 LOAD: AVG 0.334501 MAX 0.36291 PROXIES: TOTAL 1115 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3907.52 MB LDB: TIME 838.142 LOAD: AVG 0.334501 MAX 0.352701 PROXIES: TOTAL 1114 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3907.52 MB LDB: ============== END OF LOAD BALANCING =============== 838.145 LDB: =============== DONE WITH MIGRATION ================ 838.147 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 87000 WRITING COORDINATES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 87000 TO 310 KELVIN. PRESSURE: 87000 372.031 -25.5258 120.581 -25.5258 280.453 -278.143 120.581 -278.143 -7.39562 GPRESSURE: 87000 361.199 99.3663 182.327 -120.529 154.921 -166.638 142.213 -160.361 139.932 PRESSAVG: 87000 -8.00224 -7.87837 -73.5731 -7.87837 2.96256 -44.5629 -73.5731 -44.5629 1.4658 GPRESSAVG: 87000 -7.62445 -7.91008 -74.2933 -8.84745 3.64132 -44.6746 -75.1459 -43.4586 1.33595 TIMING: 87000 CPU: 840.554, 0.00961373/step Wall: 840.554, 0.00961373/step, 0.0347162 hours remaining, 3907.515625 MB of memory in use. ENERGY: 87000 1924.8989 10402.6552 6819.6555 100.1444 -81630.3134 602.8733 0.0000 0.0000 24433.9656 -37346.1205 310.5100 -61780.0861 -37314.9863 310.3160 215.0293 218.6839 350458.2910 -1.1913 -0.8824 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 WRITING COORDINATES TO DCD FILE AT STEP 87500 WRITING COORDINATES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 87500 TO 310 KELVIN. PRESSURE: 87500 494.91 -294.2 -64.7317 -294.2 289.541 132.688 -64.7317 132.688 -284.679 GPRESSURE: 87500 508.389 -250.998 -156.188 -293.45 353.916 25.5636 -32.1607 47.7363 -170.291 PRESSAVG: 87500 7.37646 61.901 1.09646 61.901 -7.55255 -45.6181 1.09646 -45.6181 2.77126 GPRESSAVG: 87500 7.80527 62.9083 3.4903 62.1716 -5.52072 -46.4274 -0.466005 -45.0974 3.22623 TIMING: 87500 CPU: 845.372, 0.00963528/step Wall: 845.372, 0.00963528/step, 0.0334558 hours remaining, 3907.515625 MB of memory in use. ENERGY: 87500 1865.0146 10469.2402 6859.5591 82.3849 -81378.1150 572.9357 0.0000 0.0000 24441.3100 -37087.6704 310.6033 -61528.9804 -36864.4716 309.8361 166.5907 230.6713 350724.3762 0.8651 1.8369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87500 WRITING COORDINATES TO DCD FILE AT STEP 88000 WRITING COORDINATES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 88000 TO 310 KELVIN. PRESSURE: 88000 -626.568 91.8583 112.358 91.8583 -278.506 -97.9477 112.358 -97.9477 -520.971 GPRESSURE: 88000 -331.033 23.0151 98.6242 99.7064 -393.323 -49.8039 171.916 -192.477 -600.839 PRESSAVG: 88000 -1.78571 14.028 13.7542 14.028 4.95235 -53.5338 13.7542 -53.5338 0.710946 GPRESSAVG: 88000 0.342273 13.2872 15.9954 15.7191 4.18466 -52.6207 13.965 -52.6386 0.115937 TIMING: 88000 CPU: 850.195, 0.00964683/step Wall: 850.195, 0.00964683/step, 0.0321561 hours remaining, 3907.515625 MB of memory in use. ENERGY: 88000 1930.3297 10465.0748 6914.3078 78.4258 -81192.0358 462.0061 0.0000 0.0000 24329.5460 -37012.3456 309.1830 -61341.8916 -36832.5410 309.9472 -475.3483 -441.7317 351295.9192 1.2925 1.5476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 853.206 LDB: ============== END OF LOAD BALANCING =============== 853.206 LDB: =============== DONE WITH MIGRATION ================ 853.207 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 853.596 LDB: Largest compute 109 load 0.043060 is 12.7% of average load 0.338328 LDB: Average compute 0.011326 is 3.3% of average load 0.338328 LDB: TIME 853.599 LOAD: AVG 0.338328 MAX 0.368392 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.52 MB LDB: TIME 853.601 LOAD: AVG 0.338328 MAX 0.368392 PROXIES: TOTAL 1114 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3907.52 MB LDB: TIME 853.606 LOAD: AVG 0.338328 MAX 0.356727 PROXIES: TOTAL 1114 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3907.52 MB LDB: ============== END OF LOAD BALANCING =============== 853.608 LDB: =============== DONE WITH MIGRATION ================ 853.611 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 88500 WRITING COORDINATES TO RESTART FILE AT STEP 88500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 88500 TO 310 KELVIN. PRESSURE: 88500 316.492 87.6548 -181.315 87.6548 -219.798 -179.827 -181.315 -179.827 471.302 GPRESSURE: 88500 227.291 34.1777 -246.615 13.0053 -145.25 -77.201 -324.777 -19.1613 587.185 PRESSAVG: 88500 -1.63521 15.7004 23.0535 15.7004 -9.03677 -67.1554 23.0535 -67.1554 -2.96014 GPRESSAVG: 88500 -2.04162 17.1988 22.5595 15.2006 -7.4734 -65.4551 22.4321 -67.5688 -3.67096 TIMING: 88500 CPU: 855.076, 0.00976095/step Wall: 855.076, 0.00976095/step, 0.0311808 hours remaining, 3907.515625 MB of memory in use. ENERGY: 88500 1903.8484 10492.7680 6910.7031 85.3736 -81839.5113 797.5902 0.0000 0.0000 24676.4032 -36972.8249 313.5909 -61649.2281 -36668.6247 309.9246 189.3318 223.0755 350354.8424 -4.5440 -4.3953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88500 WRITING COORDINATES TO DCD FILE AT STEP 89000 WRITING COORDINATES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 89000 TO 310 KELVIN. PRESSURE: 89000 244.51 -85.5519 -146.928 -85.5519 804.962 -58.4645 -146.928 -58.4645 887.723 GPRESSURE: 89000 274.345 -49.3114 79.5977 26.9906 787.102 -61.7248 -192.341 -152.082 940.435 PRESSAVG: 89000 -2.80802 -0.676126 18.1523 -0.676126 7.96456 -9.60643 18.1523 -9.60643 -8.25674 GPRESSAVG: 89000 -1.54271 -0.28611 19.4701 0.714087 8.38631 -8.70814 20.0602 -10.4601 -7.89927 TIMING: 89000 CPU: 859.918, 0.00968462/step Wall: 859.918, 0.00968462/step, 0.0295919 hours remaining, 3907.515625 MB of memory in use. ENERGY: 89000 1922.8870 10479.5464 6915.4695 100.3320 -81480.9620 771.5486 0.0000 0.0000 24372.7283 -36918.4502 309.7318 -61291.1785 -36731.3867 311.4248 645.7315 667.2941 350402.0300 -1.0334 -0.3519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 WRITING COORDINATES TO DCD FILE AT STEP 89500 WRITING COORDINATES TO RESTART FILE AT STEP 89500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 89500 TO 310 KELVIN. PRESSURE: 89500 197.204 47.0474 -9.92803 47.0474 146.129 -254.715 -9.92803 -254.715 59.0344 GPRESSURE: 89500 176.687 132.379 90.6627 95.7997 52.9122 -124.648 47.5869 -123.713 273.958 PRESSAVG: 89500 -0.944653 33.2772 33.5332 33.2772 -6.08099 27.2487 33.5332 27.2487 12.3525 GPRESSAVG: 89500 -2.42306 35.1321 32.0859 32.7988 -5.61571 29.5469 34.0588 30.0063 10.8153 TIMING: 89500 CPU: 864.786, 0.0097367/step Wall: 864.786, 0.0097367/step, 0.0283987 hours remaining, 3907.515625 MB of memory in use. ENERGY: 89500 1920.7452 10461.8134 6892.7565 101.2125 -81458.1404 658.3435 0.0000 0.0000 24444.0704 -36979.1989 310.6384 -61423.2693 -36779.0568 310.8878 134.1223 167.8522 349728.6299 1.7756 0.9255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 LDB: ============= START OF LOAD BALANCING ============== 868.704 LDB: ============== END OF LOAD BALANCING =============== 868.704 LDB: =============== DONE WITH MIGRATION ================ 868.705 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 869.09 LDB: Largest compute 114 load 0.041358 is 12.2% of average load 0.338016 LDB: Average compute 0.011336 is 3.4% of average load 0.338016 LDB: TIME 869.093 LOAD: AVG 0.338016 MAX 0.373486 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.52 MB LDB: TIME 869.095 LOAD: AVG 0.338016 MAX 0.373486 PROXIES: TOTAL 1114 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3907.52 MB LDB: TIME 869.097 LOAD: AVG 0.338016 MAX 0.356342 PROXIES: TOTAL 1114 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3907.52 MB LDB: ============== END OF LOAD BALANCING =============== 869.1 LDB: =============== DONE WITH MIGRATION ================ 869.102 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 90000 WRITING COORDINATES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 90000 TO 310 KELVIN. PRESSURE: 90000 -337.632 60.1245 -50.1284 60.1245 -584.595 90.4286 -50.1284 90.4286 -254.447 GPRESSURE: 90000 -320.85 152.337 -2.92739 15.2723 -463.932 78.4501 -91.8714 -28.1141 -325.703 PRESSAVG: 90000 1.81962 43.0481 -34.7996 43.0481 -8.38072 -7.86411 -34.7996 -7.86411 2.87142 GPRESSAVG: 90000 3.90027 44.5675 -35.3556 41.2379 -8.90919 -8.90623 -34.3069 -7.0845 2.92431 TIMING: 90000 CPU: 869.598, 0.00962386/step Wall: 869.598, 0.00962386/step, 0.026733 hours remaining, 3907.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90000 1946.1445 10449.5691 6900.0473 90.5334 -81144.4210 487.8835 0.0000 0.0000 24417.1595 -36853.0837 310.2964 -61270.2432 -36713.1505 310.6911 -392.2248 -370.1614 350674.1353 -1.2299 -0.6949 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING COORDINATES TO DCD FILE AT STEP 90500 WRITING COORDINATES TO RESTART FILE AT STEP 90500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 90500 TO 310 KELVIN. PRESSURE: 90500 114.842 66.1945 -16.5341 66.1945 -71.9248 62.7715 -16.5341 62.7715 -153.275 GPRESSURE: 90500 163.624 -121.451 138.647 127.93 -85.7378 104.921 -9.13219 -32.5271 -138.866 PRESSAVG: 90500 -7.38526 13.1 -21.8296 13.1 -5.97997 -50.1621 -21.8296 -50.1621 5.15978 GPRESSAVG: 90500 -7.45471 12.0203 -20.788 12.3438 -5.28261 -49.57 -21.588 -49.2902 5.64053 TIMING: 90500 CPU: 874.468, 0.00973857/step Wall: 874.468, 0.00973857/step, 0.025699 hours remaining, 3907.515625 MB of memory in use. ENERGY: 90500 1924.6576 10390.3446 6903.1491 87.1048 -81354.9033 590.7813 0.0000 0.0000 24417.5347 -37041.3311 310.3012 -61458.8658 -36764.1798 309.8539 -36.7859 -20.3268 349227.7652 -2.7352 -2.3656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90500 WRITING COORDINATES TO DCD FILE AT STEP 91000 WRITING COORDINATES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 91000 TO 310 KELVIN. PRESSURE: 91000 -34.6786 -167.797 262.96 -167.797 565.76 -96.3325 262.96 -96.3325 -282.194 GPRESSURE: 91000 30.6223 -129.957 78.1738 -201.77 523.581 -143.553 201.235 -73.4081 -204.357 PRESSAVG: 91000 -8.15221 -28.3361 10.9558 -28.3361 -3.19967 -26.2408 10.9558 -26.2408 14.7302 GPRESSAVG: 91000 -5.89994 -28.6128 9.14841 -28.8047 -2.76656 -26.0361 8.30908 -27.0406 13.2386 TIMING: 91000 CPU: 879.303, 0.00967102/step Wall: 879.303, 0.00967102/step, 0.0241775 hours remaining, 3907.515625 MB of memory in use. ENERGY: 91000 1979.9133 10523.6595 6927.4612 87.5736 -81559.1892 674.7472 0.0000 0.0000 24342.5723 -37023.2621 309.3486 -61365.8344 -36923.1479 310.6283 82.9624 116.6155 350224.4958 1.1261 1.5240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 884.216 LDB: ============== END OF LOAD BALANCING =============== 884.216 LDB: =============== DONE WITH MIGRATION ================ 884.217 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 884.606 LDB: Largest compute 718 load 0.041911 is 12.5% of average load 0.334938 LDB: Average compute 0.011336 is 3.4% of average load 0.334938 LDB: TIME 884.608 LOAD: AVG 0.334938 MAX 0.373929 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.52 MB LDB: TIME 884.611 LOAD: AVG 0.334938 MAX 0.373929 PROXIES: TOTAL 1114 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3907.52 MB LDB: TIME 884.614 LOAD: AVG 0.334938 MAX 0.353189 PROXIES: TOTAL 1117 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3907.52 MB LDB: ============== END OF LOAD BALANCING =============== 884.617 LDB: =============== DONE WITH MIGRATION ================ 884.619 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 91500 WRITING COORDINATES TO RESTART FILE AT STEP 91500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 91500 TO 310 KELVIN. PRESSURE: 91500 -535.499 170.117 -84.5348 170.117 203.412 -202.112 -84.5348 -202.112 659.888 GPRESSURE: 91500 -449.305 300.379 -208.369 182.291 260.627 -294.732 102.296 -267.449 517.773 PRESSAVG: 91500 3.87721 8.73697 -50.897 8.73697 7.65954 -8.27687 -50.897 -8.27687 -7.5956 GPRESSAVG: 91500 2.73854 8.82582 -52.9527 6.09235 8.39634 -8.95467 -49.9696 -8.9298 -7.90276 TIMING: 91500 CPU: 884.166, 0.00972505/step Wall: 884.166, 0.00972505/step, 0.0229619 hours remaining, 3907.515625 MB of memory in use. ENERGY: 91500 1942.9894 10236.2477 6930.4365 92.2078 -81441.6039 621.1184 0.0000 0.0000 24515.4128 -37103.1913 311.5451 -61618.6040 -36946.7738 310.2074 109.2667 109.6985 349712.3720 1.3137 1.0774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91500 WRITING COORDINATES TO DCD FILE AT STEP 92000 WRITING COORDINATES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 92000 TO 310 KELVIN. PRESSURE: 92000 -197.268 265.678 168.641 265.678 294.342 332.556 168.641 332.556 240.518 GPRESSURE: 92000 -129.899 332.628 207.839 171.786 217.618 345.67 197.461 204.154 216.553 PRESSAVG: 92000 2.58325 1.50789 -13.4135 1.50789 -1.87847 0.781024 -13.4135 0.781024 -0.416393 GPRESSAVG: 92000 4.01735 1.53055 -13.8779 0.570792 -3.07058 1.10425 -13.5926 2.41332 -0.143955 TIMING: 92000 CPU: 889.082, 0.00983226/step Wall: 889.082, 0.00983226/step, 0.0218495 hours remaining, 3913.515625 MB of memory in use. ENERGY: 92000 1920.0568 10493.9813 6929.0463 91.2580 -81692.4426 696.2727 0.0000 0.0000 24289.8383 -37271.9891 308.6784 -61561.8275 -37126.8729 309.8552 112.5306 101.4238 349074.5886 0.0961 0.2676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 WRITING COORDINATES TO DCD FILE AT STEP 92500 WRITING COORDINATES TO RESTART FILE AT STEP 92500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 92500 TO 310 KELVIN. PRESSURE: 92500 -120.182 211.75 40.9761 211.75 -73.3741 181.986 40.9761 181.986 -268.207 GPRESSURE: 92500 -186.831 71.5067 150.475 209.637 -6.28597 259.464 8.23879 14.4803 -174.447 PRESSAVG: 92500 -0.482183 27.2317 -32.4214 27.2317 13.1134 70.337 -32.4214 70.337 7.01068 GPRESSAVG: 92500 -1.89057 27.1629 -31.8795 27.6162 13.8275 68.5351 -33.9152 67.7592 5.55808 TIMING: 92500 CPU: 893.887, 0.00961107/step Wall: 893.887, 0.00961107/step, 0.0200231 hours remaining, 3913.515625 MB of memory in use. ENERGY: 92500 1909.4714 10410.1664 6919.6175 95.4539 -81289.0850 487.8299 0.0000 0.0000 24281.3531 -37185.1927 308.5706 -61466.5459 -36961.4410 309.1866 -153.9213 -122.5216 350889.9818 6.5473 5.8317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 LDB: ============= START OF LOAD BALANCING ============== 899.739 LDB: ============== END OF LOAD BALANCING =============== 899.739 LDB: =============== DONE WITH MIGRATION ================ 899.74 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 900.123 LDB: Largest compute 1620 load 0.042664 is 12.7% of average load 0.336555 LDB: Average compute 0.011344 is 3.4% of average load 0.336555 LDB: TIME 900.126 LOAD: AVG 0.336555 MAX 0.37287 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.52 MB LDB: TIME 900.128 LOAD: AVG 0.336555 MAX 0.37287 PROXIES: TOTAL 1117 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3913.52 MB LDB: TIME 900.133 LOAD: AVG 0.336555 MAX 0.354887 PROXIES: TOTAL 1117 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3913.52 MB LDB: ============== END OF LOAD BALANCING =============== 900.136 LDB: =============== DONE WITH MIGRATION ================ 900.138 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 93000 WRITING COORDINATES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 93000 TO 310 KELVIN. PRESSURE: 93000 276.323 47.1773 160.667 47.1773 130.534 177.719 160.667 177.719 465.943 GPRESSURE: 93000 331.318 -67.2777 110.789 109.503 104.084 203.96 373.5 223.972 460.42 PRESSAVG: 93000 11.6248 41.9814 -34.9728 41.9814 2.92352 32.3455 -34.9728 32.3455 -0.343091 GPRESSAVG: 93000 10.0603 38.7041 -36.0616 41.5584 4.53558 33.1749 -36.2566 34.3589 1.26158 TIMING: 93000 CPU: 898.735, 0.00969614/step Wall: 898.735, 0.00969614/step, 0.0188536 hours remaining, 3913.515625 MB of memory in use. ENERGY: 93000 1879.3031 10404.5721 6883.3405 74.6802 -81569.9763 471.5197 0.0000 0.0000 24322.8228 -37533.7380 309.0976 -61856.5608 -37462.8764 309.8099 290.9334 298.6070 349195.7932 4.7351 5.2858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 WRITING COORDINATES TO DCD FILE AT STEP 93500 WRITING COORDINATES TO RESTART FILE AT STEP 93500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 93500 TO 310 KELVIN. PRESSURE: 93500 -682.24 60.1069 3.11841 60.1069 306.132 -44.8177 3.11841 -44.8177 -5.22881 GPRESSURE: 93500 -458.915 -84.8957 -83.1355 -109.709 155.896 -45.19 -91.9426 -51.6652 -25.3805 PRESSAVG: 93500 -0.252509 -49.6317 38.0403 -49.6317 5.74609 25.5216 38.0403 25.5216 10.515 GPRESSAVG: 93500 0.833897 -48.306 39.9588 -50.8685 5.25337 24.9618 38.0946 26.9238 9.74074 TIMING: 93500 CPU: 903.575, 0.00967928/step Wall: 903.575, 0.00967928/step, 0.0174765 hours remaining, 3913.515625 MB of memory in use. ENERGY: 93500 1914.3227 10361.1297 6834.0234 76.4109 -81186.0954 463.7329 0.0000 0.0000 24409.5830 -37126.8928 310.2002 -61536.4758 -36935.7702 309.5974 -127.1123 -109.4665 351102.1235 5.3362 5.2760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93500 WRITING COORDINATES TO DCD FILE AT STEP 94000 WRITING COORDINATES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 94000 TO 310 KELVIN. PRESSURE: 94000 446.344 170.04 -59.1889 170.04 254.263 -249.483 -59.1889 -249.483 400.695 GPRESSURE: 94000 476.124 82.7673 -117.284 51.8136 283.166 -300.647 -255.346 -200.558 443.639 PRESSAVG: 94000 -1.22224 2.02075 23.7297 2.02075 -9.55634 21.8136 23.7297 21.8136 -7.61869 GPRESSAVG: 94000 -3.47706 2.02679 24.1158 1.69811 -10.1877 22.8618 23.7619 21.3793 -7.77622 TIMING: 94000 CPU: 908.431, 0.00971258/step Wall: 908.431, 0.00971258/step, 0.0161876 hours remaining, 3913.515625 MB of memory in use. ENERGY: 94000 1851.4088 10440.4367 6868.4483 87.9003 -81284.9457 676.5902 0.0000 0.0000 24524.2546 -36835.9068 311.6574 -61360.1614 -36742.6322 310.7875 367.1004 400.9763 351211.6349 -6.1324 -7.1470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 REASSIGNING VELOCITIES AT STEP 94500 TO 310 KELVIN. PRESSURE: 94500 179.552 -268.955 -223.045 -268.955 -350.134 103.67 -223.045 103.67 -364.375 GPRESSURE: 94500 201.065 -118.064 -158.966 -354.364 -343.071 -99.1456 -144.02 69.8688 -398.559 PRESSAVG: 94500 1.93012 -50.3008 3.6538 -50.3008 9.42676 -25.4617 3.6538 -25.4617 3.58268 GPRESSAVG: 94500 3.15082 -51.2093 3.74664 -49.5065 10.0076 -24.0918 3.63575 -24.6386 1.77573 TIMING: 94500 CPU: 913.323, 0.00978356/step Wall: 913.323, 0.00978356/step, 0.0149471 hours remaining, 3913.515625 MB of memory in use. ENERGY: 94500 1858.8093 10414.0038 6898.6851 89.0858 -81138.1196 485.8584 0.0000 0.0000 24497.3238 -36894.3534 311.3152 -61391.6772 -36646.0699 310.8997 -178.3189 -180.1882 350915.6682 4.9799 4.9781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 WRITING COORDINATES TO DCD FILE AT STEP 94500 WRITING COORDINATES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 915.341 LDB: ============== END OF LOAD BALANCING =============== 915.341 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 915.343 LDB: ============= START OF LOAD BALANCING ============== 915.736 LDB: Largest compute 2911 load 0.041896 is 12.4% of average load 0.337267 LDB: Average compute 0.011296 is 3.3% of average load 0.337267 LDB: TIME 915.739 LOAD: AVG 0.337267 MAX 0.369972 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.52 MB LDB: TIME 915.741 LOAD: AVG 0.337267 MAX 0.369972 PROXIES: TOTAL 1117 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3913.52 MB LDB: TIME 915.745 LOAD: AVG 0.337267 MAX 0.355679 PROXIES: TOTAL 1117 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3913.52 MB LDB: ============== END OF LOAD BALANCING =============== 915.748 LDB: =============== DONE WITH MIGRATION ================ 915.75 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 95000 WRITING COORDINATES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 95000 TO 310 KELVIN. PRESSURE: 95000 -296.785 -120.742 -35.1705 -120.742 571.178 15.4144 -35.1705 15.4144 610.574 GPRESSURE: 95000 -209.006 -100.323 -205.282 -84.2737 529.968 -5.68535 -123.562 27.2251 618.275 PRESSAVG: 95000 -4.29858 -42.1824 44.842 -42.1824 13.7499 -30.8923 44.842 -30.8923 17.2683 GPRESSAVG: 95000 -6.66887 -42.4453 43.5762 -41.9436 11.5897 -30.8529 46.5533 -31.3083 17.9718 TIMING: 95000 CPU: 918.197, 0.009748/step Wall: 918.197, 0.009748/step, 0.0135389 hours remaining, 3913.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 95000 1880.8773 10562.0774 6842.2060 87.6277 -81269.5204 609.0556 0.0000 0.0000 24245.5312 -37042.1453 308.1154 -61287.6765 -36975.8375 311.5388 294.9890 313.0790 349569.2536 8.9065 7.6309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 WRITING COORDINATES TO DCD FILE AT STEP 95500 WRITING COORDINATES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 95500 TO 310 KELVIN. PRESSURE: 95500 137.425 -110.882 10.478 -110.882 -356.6 156.567 10.478 156.567 207.623 GPRESSURE: 95500 63.992 -116.723 54.6829 -226.067 -332.331 197.706 236.067 -0.518219 235.63 PRESSAVG: 95500 -6.59023 4.97882 14.5467 4.97882 23.1752 22.925 14.5467 22.925 16.5 GPRESSAVG: 95500 -6.43948 5.22744 12.4224 5.37297 20.3575 22.2829 15.324 21.2091 15.0216 TIMING: 95500 CPU: 923.026, 0.00965794/step Wall: 923.026, 0.00965794/step, 0.0120724 hours remaining, 3913.515625 MB of memory in use. ENERGY: 95500 1898.5348 10297.8296 6913.6651 88.2098 -81467.3049 546.8248 0.0000 0.0000 24320.2700 -37401.9708 309.0652 -61722.2407 -37369.0875 310.2043 -3.8506 -10.9031 348733.8136 11.0283 9.6465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95500 WRITING COORDINATES TO DCD FILE AT STEP 96000 WRITING COORDINATES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 96000 TO 310 KELVIN. PRESSURE: 96000 591.166 -48.9761 -323.015 -48.9761 481.761 384.085 -323.015 384.085 424.894 GPRESSURE: 96000 526.961 -22.4103 -203.267 120.569 553.052 342.482 -334.487 347.226 356.727 PRESSAVG: 96000 -6.98085 -3.32944 11.4666 -3.32944 -3.85722 57.8755 11.4666 57.8755 -5.98872 GPRESSAVG: 96000 -8.14344 -5.06055 11.1787 -2.71468 -0.408828 59.1256 12.2176 57.8036 -4.97248 TIMING: 96000 CPU: 927.944, 0.00983581/step Wall: 927.944, 0.00983581/step, 0.0109287 hours remaining, 3913.515625 MB of memory in use. ENERGY: 96000 1916.7804 10334.4181 6910.6729 98.5929 -81616.7126 783.2668 0.0000 0.0000 24423.6583 -37149.3232 310.3790 -61572.9815 -36946.7334 309.0987 499.2735 478.9135 348690.0260 -5.6089 -4.5082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 LDB: ============= START OF LOAD BALANCING ============== 930.91 LDB: ============== END OF LOAD BALANCING =============== 930.91 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 930.912 LDB: ============= START OF LOAD BALANCING ============== 931.298 LDB: Largest compute 3304 load 0.042866 is 12.7% of average load 0.336782 LDB: Average compute 0.011364 is 3.4% of average load 0.336782 LDB: TIME 931.3 LOAD: AVG 0.336782 MAX 0.367013 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.52 MB LDB: TIME 931.303 LOAD: AVG 0.336782 MAX 0.367013 PROXIES: TOTAL 1117 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3913.52 MB LDB: TIME 931.306 LOAD: AVG 0.336782 MAX 0.354611 PROXIES: TOTAL 1117 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3913.52 MB LDB: ============== END OF LOAD BALANCING =============== 931.308 LDB: =============== DONE WITH MIGRATION ================ 931.311 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 96500 WRITING COORDINATES TO RESTART FILE AT STEP 96500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 96500 TO 310 KELVIN. PRESSURE: 96500 -811.71 245.322 -212.919 245.322 -244.762 -336.853 -212.919 -336.853 -200.183 GPRESSURE: 96500 -652.816 224.565 -239.055 145.358 -323.765 -392.98 -177.322 -207.063 -193.4 PRESSAVG: 96500 -5.25158 -29.8844 -30.141 -29.8844 7.36011 23.8852 -30.141 23.8852 2.41734 GPRESSAVG: 96500 -5.62591 -29.1913 -31.0123 -30.5601 6.70528 24.4866 -29.6495 24.1403 1.80648 TIMING: 96500 CPU: 932.809, 0.00973043/step Wall: 932.809, 0.00973042/step, 0.00946013 hours remaining, 3913.515625 MB of memory in use. ENERGY: 96500 1878.7075 10260.1391 6873.1340 88.6859 -80938.9971 153.7691 0.0000 0.0000 24530.8930 -37153.6686 311.7418 -61684.5616 -36816.4977 308.8558 -418.8851 -389.9934 350801.3385 1.5086 0.9619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96500 WRITING COORDINATES TO DCD FILE AT STEP 97000 WRITING COORDINATES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 97000 TO 310 KELVIN. PRESSURE: 97000 -484.386 -211.381 155.291 -211.381 -235.203 326.178 155.291 326.178 262.463 GPRESSURE: 97000 -342.089 -16.9477 217.912 -151.581 -311.183 258.169 33.3284 327.622 293.373 PRESSAVG: 97000 10.5528 -16.9695 -15.6051 -16.9695 0.910283 -27.0131 -15.6051 -27.0131 -12.9117 GPRESSAVG: 97000 11.5745 -16.0407 -16.1764 -17.2992 -0.496213 -27.6253 -13.7702 -24.7732 -11.6006 TIMING: 97000 CPU: 937.601, 0.00958378/step Wall: 937.601, 0.00958378/step, 0.00798649 hours remaining, 3913.515625 MB of memory in use. ENERGY: 97000 1895.6416 10453.3264 6869.2079 89.3581 -81434.6301 553.4351 0.0000 0.0000 24627.0937 -36946.5672 312.9643 -61573.6610 -36720.6616 310.0066 -152.3751 -119.9665 350353.7203 -0.4829 -0.1741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 REASSIGNING VELOCITIES AT STEP 97500 TO 310 KELVIN. PRESSURE: 97500 345.062 -28.5661 386.151 -28.5661 124.719 372.271 386.151 372.271 -64.217 GPRESSURE: 97500 327.019 -68.3002 424.876 -83.1829 313.276 447.839 442.671 342.401 -163.474 PRESSAVG: 97500 -16.4393 -7.24207 16.7722 -7.24207 -21.4994 -13.6915 16.7722 -13.6915 0.354173 GPRESSAVG: 97500 -16.0623 -6.63374 16.6373 -3.3418 -21.1019 -12.3881 14.798 -16.0774 1.35591 TIMING: 97500 CPU: 942.398, 0.00959438/step Wall: 942.398, 0.00959438/step, 0.00666276 hours remaining, 3913.515625 MB of memory in use. ENERGY: 97500 1885.5371 10239.3716 6983.7139 97.5387 -81570.0547 658.2424 0.0000 0.0000 24494.8188 -37210.8322 311.2833 -61705.6509 -37075.9780 311.5373 135.1882 158.9404 348861.0691 -12.5282 -11.9361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 WRITING COORDINATES TO DCD FILE AT STEP 97500 WRITING COORDINATES TO RESTART FILE AT STEP 97500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 946.357 LDB: ============== END OF LOAD BALANCING =============== 946.357 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 946.36 LDB: ============= START OF LOAD BALANCING ============== 946.744 LDB: Largest compute 718 load 0.042593 is 12.6% of average load 0.337409 LDB: Average compute 0.011355 is 3.4% of average load 0.337409 LDB: TIME 946.747 LOAD: AVG 0.337409 MAX 0.36831 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.52 MB LDB: TIME 946.749 LOAD: AVG 0.337409 MAX 0.36831 PROXIES: TOTAL 1117 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3913.52 MB LDB: TIME 946.753 LOAD: AVG 0.337409 MAX 0.35577 PROXIES: TOTAL 1116 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3913.52 MB LDB: ============== END OF LOAD BALANCING =============== 946.756 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 946.759 WRITING COORDINATES TO DCD FILE AT STEP 98000 WRITING COORDINATES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 98000 TO 310 KELVIN. PRESSURE: 98000 -271.076 -278.599 -198.02 -278.599 61.5336 329.134 -198.02 329.134 -530.541 GPRESSURE: 98000 -280.417 -254.438 -167.077 -81.587 108.597 328.399 -117.684 394.286 -488.245 PRESSAVG: 98000 -3.98996 8.83154 30.5933 8.83154 4.40653 2.24724 30.5933 2.24724 9.36201 GPRESSAVG: 98000 -3.23381 6.25863 31.0171 10.5194 4.87376 3.30683 30.5411 2.25675 8.20539 TIMING: 98000 CPU: 947.28, 0.00976325/step Wall: 947.28, 0.00976325/step, 0.00542403 hours remaining, 3913.515625 MB of memory in use. ENERGY: 98000 1910.8790 10441.1040 6903.3043 80.7272 -81349.4468 591.7936 0.0000 0.0000 24435.3328 -36986.3059 310.5274 -61421.6387 -36732.1531 309.4687 -246.6945 -220.0220 350351.2226 3.2595 3.2818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 REASSIGNING VELOCITIES AT STEP 98500 TO 310 KELVIN. PRESSURE: 98500 -323.542 27.694 403.498 27.694 92.4562 -251.282 403.498 -251.282 888.237 GPRESSURE: 98500 -338.229 118.438 395.835 34.8805 133.581 -302.347 268.574 -361.616 1002.98 PRESSAVG: 98500 0.632862 -20.3799 -18.556 -20.3799 -0.467911 30.6458 -18.556 30.6458 4.72321 GPRESSAVG: 98500 1.83099 -21.6699 -18.6316 -22.1287 -0.266966 31.171 -19.3317 30.4924 6.24618 TIMING: 98500 CPU: 952.116, 0.00967162/step Wall: 952.116, 0.00967162/step, 0.00402984 hours remaining, 3913.515625 MB of memory in use. ENERGY: 98500 1843.5903 10507.1859 6884.5317 79.3761 -80966.8486 461.2076 0.0000 0.0000 24390.3378 -36800.6192 309.9556 -61190.9571 -36636.1015 310.8216 219.0503 266.1110 349867.0775 1.6294 2.6034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98500 WRITING COORDINATES TO DCD FILE AT STEP 98500 WRITING COORDINATES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 99000 WRITING COORDINATES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 99000 TO 310 KELVIN. PRESSURE: 99000 -641.504 132.593 170.443 132.593 -354.562 15.187 170.443 15.187 -494.117 GPRESSURE: 99000 -499.307 -29.5923 234.654 162.242 -313.869 42.113 356.337 207.007 -545.587 PRESSAVG: 99000 -7.8861 -57.4233 -27.351 -57.4233 4.36435 15.5557 -27.351 15.5557 -7.36123 GPRESSAVG: 99000 -6.55933 -57.7698 -26.5342 -59.1009 2.80003 14.1053 -27.3119 16.8543 -7.43434 TIMING: 99000 CPU: 956.954, 0.00967738/step Wall: 956.954, 0.00967738/step, 0.00268816 hours remaining, 3913.515625 MB of memory in use. ENERGY: 99000 1904.5036 10427.9364 6898.3267 85.4074 -81330.5866 510.5982 0.0000 0.0000 24485.3004 -37018.5140 311.1624 -61503.8144 -36840.8179 311.3401 -496.7278 -452.9209 349744.8017 -3.6277 -3.7312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 961.836 LDB: ============== END OF LOAD BALANCING =============== 961.836 LDB: =============== DONE WITH MIGRATION ================ 961.837 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 962.221 LDB: Largest compute 112 load 0.042850 is 12.7% of average load 0.336084 LDB: Average compute 0.011338 is 3.4% of average load 0.336084 LDB: TIME 962.224 LOAD: AVG 0.336084 MAX 0.3654 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.52 MB LDB: TIME 962.227 LOAD: AVG 0.336084 MAX 0.3654 PROXIES: TOTAL 1116 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3913.52 MB LDB: TIME 962.229 LOAD: AVG 0.336084 MAX 0.354319 PROXIES: TOTAL 1116 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3913.52 MB LDB: ============== END OF LOAD BALANCING =============== 962.232 LDB: =============== DONE WITH MIGRATION ================ 962.234 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 99500 WRITING COORDINATES TO RESTART FILE AT STEP 99500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 99500 TO 310 KELVIN. PRESSURE: 99500 -43.0526 15.5063 97.3866 15.5063 -114.489 27.6709 97.3866 27.6709 -415.783 GPRESSURE: 99500 76.1765 128.485 36.1946 -41.5777 -194.655 191.703 218.702 141.023 -423.04 PRESSAVG: 99500 6.29184 25.1859 15.3927 25.1859 10.5626 -36.1151 15.3927 -36.1151 -7.67251 GPRESSAVG: 99500 4.94834 24.7575 15.4441 25.7178 9.25824 -36.1938 15.6503 -36.7456 -7.7507 TIMING: 99500 CPU: 961.779, 0.00964983/step Wall: 961.779, 0.00964983/step, 0.00134025 hours remaining, 3913.515625 MB of memory in use. ENERGY: 99500 1929.6711 10444.9111 6837.2041 94.9039 -81358.5994 630.1773 0.0000 0.0000 24430.7439 -36990.9879 310.4691 -61421.7319 -36896.5583 310.8507 -191.1080 -180.5061 351315.1110 3.0606 2.1520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 -10.4161 167.726 346.542 167.726 -171.334 -189.665 346.542 -189.665 151.625 GPRESSURE: 100000 112.541 151.045 460.594 87.3283 27.6107 -189.776 432.986 -80.4355 -81.1749 PRESSAVG: 100000 17.8087 22.7355 16.3519 22.7355 -0.190957 8.95941 16.3519 8.95941 11.9379 GPRESSAVG: 100000 17.3222 19.9797 16.5605 22.9936 -1.22485 8.55509 14.5437 7.81372 12.8086 TIMING: 100000 CPU: 966.607, 0.00965447/step Wall: 966.607, 0.00965447/step, 0 hours remaining, 3913.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100000 1974.1117 10458.5818 6931.1314 90.0470 -81615.4201 770.6678 0.0000 0.0000 24304.6737 -37086.2068 308.8670 -61390.8805 -37016.2561 311.4850 -10.0418 19.6589 350710.0437 9.8519 9.6353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 WRITING COORDINATES TO DCD FILE AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 100000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 100000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 100000 ==================================================== WallClock: 968.780762 CPUTime: 968.780762 Memory: 3913.515625 MB End of program Application 6248446 resources: utime ~123552s, stime ~518s, Rss ~48008, inblocks ~114629, outblocks ~1040894