Using binaries in /Projects/namd2/bin/current/Linux64-multicore Charm++: standalone mode (not using charmrun) Warning> Randomization of stack pointer is turned on in kernel, thread migration may not work! Run 'echo 0 > /proc/sys/kernel/randomize_va_space' as root to disable it, or try run with '+isomalloc_sync'. Charm++> Running on 1 unique compute nodes (16-way SMP). Charm++> cpu topology info is gathered in 0.004 seconds. Info: NAMD 2.8b1 for Linux-x86_64-multicore 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 60303 for multicore-linux64-iccstatic Info: Built Sat Mar 26 11:09:09 CDT 2011 by jim on naiad.ks.uiuc.edu Info: 1 NAMD 2.8b1 Linux-x86_64-multicore 4 belfast.ks.uiuc.edu hangyu Info: Running on 4 processors, 1 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.00911188 s Info: 256.051 MB of memory in use based on /proc/self/stat Info: Configuration file is ubq_wb_eq.conf Info: Working in the current directory /Scr/hangyu/tutorial/tutorial/workshop/material/2.tutorials/namd-tutorial/namd-tutorial-files/1-3-box TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 10 Info: PERIODIC CELL BASIS 1 42 0 0 Info: PERIODIC CELL BASIS 2 0 44 0 Info: PERIODIC CELL BASIS 3 0 0 47 Info: PERIODIC CELL CENTER 31 29 17.5 Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 2000 steps Info: FIRST LDB TIMESTEP 50 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 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 ubq_wb_eq.dcd Info: DCD FREQUENCY 250 Info: DCD FIRST STEP 250 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME ubq_wb_eq.xst Info: XST FREQUENCY 250 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME ubq_wb_eq Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME ubq_wb_eq.restart Info: RESTART FREQUENCY 500 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 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 0.495 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 16.995 Info: ENERGY OUTPUT STEPS 100 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 1000 Info: PRESSURE OUTPUT STEPS 100 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1.01325 BAR Info: OSCILLATION PERIOD IS 100 FS Info: DECAY TIME IS 50 FS Info: PISTON TEMPERATURE IS 310 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 0 0 0 Info: CELL FLUCTUATION IS ISOTROPIC Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.257952 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 44 44 48 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from FFTW_NAMD_2.8b1_Linux-x86_64-multicore.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.8b1_Linux-x86_64-multicore.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-08 Info: MAX ITERATIONS : 100 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1304616803 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB ../common/ubq_wb.pdb Info: STRUCTURE FILE ../common/ubq_wb.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS ../common/par_all27_prot_lipid.inp Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 180 BONDS Info: 447 ANGLES Info: 566 DIHEDRAL Info: 46 IMPROPER Info: 6 CROSSTERM Info: 119 VDW Info: 0 VDW_PAIRS Info: TIME FOR READING PSF FILE: 0.0551939 Info: TIME FOR READING PDB FILE: 0.0128989 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 7051 ATOMS Info: 5117 BONDS Info: 4197 ANGLES Info: 3293 DIHEDRALS Info: 204 IMPROPERS Info: 74 CROSSTERMS Info: 0 EXCLUSIONS Info: 6449 RIGID BONDS Info: 14704 DEGREES OF FREEDOM Info: 2542 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 2542 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 43514.7 amu Info: TOTAL CHARGE = 1.00955e-06 e Info: MASS DENSITY = 0.831947 g/cm^3 Info: ATOM DENSITY = 0.0811803 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 0.134764 s, 256.93 MB of memory in use Info: Startup phase 0 took 6.38962e-05 s, 256.93 MB of memory in use Info: Startup phase 1 took 0.00450206 s, 258.449 MB of memory in use Info: Startup phase 2 took 0.000118017 s, 258.449 MB of memory in use Info: Startup phase 3 took 0.00012207 s, 258.449 MB of memory in use Info: PATCH GRID IS 2 (PERIODIC) BY 2 (PERIODIC) BY 2 (PERIODIC) Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY 0.0513823 0.0572043 0.128563 Info: LARGEST PATCH (6) HAS 940 ATOMS Info: Startup phase 4 took 0.00201297 s, 259.832 MB of memory in use Info: PME using 4 and 4 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 0 1 2 3 Info: PME TRANS LOCATIONS: 0 1 2 3 Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Startup phase 5 took 0.00039196 s, 259.832 MB of memory in use Info: Startup phase 6 took 0.000124931 s, 259.832 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 1.19985 s, 259.832 MB of memory in use Info: CREATING 176 COMPUTE OBJECTS Info: useSync: 1 useProxySync: 0 Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: Startup phase 8 took 0.00238705 s, 260.672 MB of memory in use Info: Startup phase 9 took 7.79629e-05 s, 260.672 MB of memory in use Info: Finished startup at 1.34441 s, 260.672 MB of memory in use TCL: Minimizing for 100 steps PRESSURE: 0 -3099.29 -18.8028 -997.577 -18.8028 -1845.41 -1222.21 -997.577 -1222.21 4010.48 GPRESSURE: 0 1837.09 644.764 -391.659 763.841 2218.22 -1427.93 -1663.06 -317.75 7935.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 2060.4925 1271.6255 263.8635 10.7301 -19408.9902 2463.6381 0.0000 0.0000 0.0000 -13338.6406 0.0000 -13338.6406 -13338.6406 0.0000 -311.4071 3996.8932 86856.0000 -311.4071 3996.8932 OPENING EXTENDED SYSTEM TRAJECTORY FILE MINIMIZER SLOWLY MOVING 2 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 1 -3446.19 -518.916 -311.965 -518.916 -2617.09 -200.883 -311.965 -200.883 2648.82 GPRESSURE: 1 930.158 -50.7517 497.795 -560.187 1153.93 -103.579 110.794 1089.17 6176.01 ENERGY: 1 2061.5092 1271.1572 263.9799 10.9848 -19408.3012 2202.5594 0.0000 0.0000 0.0000 -13598.1106 0.0000 -13598.1106 -13598.1106 0.0000 -1138.1507 2753.3666 86856.0000 -1138.1507 2753.3666 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.39026e+07 TO 13902.6 PRESSURE: 2 -3449.83 -517.185 -310.734 -517.185 -2621.19 -203.018 -310.734 -203.018 2614.04 GPRESSURE: 2 916.625 -49.4419 494.051 -558.042 1138.64 -106.075 115.023 1079.58 6132.81 ENERGY: 2 2055.7830 1270.1722 263.9724 10.9715 -19408.9877 2196.1701 0.0000 0.0000 0.0000 -13611.9186 0.0000 -13611.9186 -13611.9186 0.0000 -1152.3288 2729.3578 86856.0000 -1152.3288 2729.3578 PRESSURE: 3 -3453.4 -515.471 -309.516 -515.471 -2625.22 -205.096 -309.516 -205.096 2579.56 GPRESSURE: 3 903.204 -48.1599 490.328 -555.926 1123.5 -108.515 119.189 1070.13 6089.96 ENERGY: 3 2050.0701 1269.1889 263.9649 10.9582 -19409.6744 2189.8338 0.0000 0.0000 0.0000 -13625.6586 0.0000 -13625.6586 -13625.6586 0.0000 -1166.3525 2705.5551 86856.0000 -1166.3525 2705.5551 PRESSURE: 4 -3460.29 -512.079 -307.117 -512.079 -2633.04 -209.088 -307.117 -209.088 2511.55 GPRESSURE: 4 876.697 -45.6663 482.952 -551.774 1093.7 -113.234 127.333 1051.64 6005.33 ENERGY: 4 2038.6838 1267.2275 263.9499 10.9319 -19411.0471 2177.3177 0.0000 0.0000 0.0000 -13652.9362 0.0000 -13652.9362 -13652.9362 0.0000 -1193.9284 2658.5764 86856.0000 -1193.9284 2658.5764 PRESSURE: 5 -3473.18 -505.485 -302.485 -505.485 -2647.77 -216.399 -302.485 -216.399 2379.32 GPRESSURE: 5 824.995 -41.0009 468.438 -543.817 1035.95 -122.023 142.856 1016.31 5840.37 ENERGY: 5 2016.0696 1263.3260 263.9201 10.8804 -19413.7928 2152.8976 0.0000 0.0000 0.0000 -13706.6991 0.0000 -13706.6991 -13706.6991 0.0000 -1247.2080 2567.1029 86856.0000 -1247.2080 2567.1029 PRESSURE: 6 -3495.43 -492.975 -293.836 -492.975 -2673.74 -228.57 -293.836 -228.57 2129.29 GPRESSURE: 6 726.66 -32.7999 440.339 -529.153 927.421 -137.24 171.067 951.747 5526.73 ENERGY: 6 1971.4747 1255.6074 263.8611 10.7817 -19419.2791 2106.3922 0.0000 0.0000 0.0000 -13811.1620 0.0000 -13811.1620 -13811.1620 0.0000 -1346.6272 2393.6045 86856.0000 -1346.6272 2393.6045 PRESSURE: 7 -3527.18 -470.235 -278.525 -470.235 -2713.41 -244.344 -278.525 -244.344 1681.36 GPRESSURE: 7 548.429 -20.0899 387.782 -503.999 735.134 -159.447 217.653 843.977 4958.51 ENERGY: 7 1884.8180 1240.5071 263.7454 10.6015 -19430.2436 2021.8965 0.0000 0.0000 0.0000 -14008.6751 0.0000 -14008.6751 -14008.6751 0.0000 -1519.7440 2080.6922 86856.0000 -1519.7440 2080.6922 PRESSURE: 8 -3548.13 -431.361 -253.629 -431.361 -2753.58 -249.9 -253.629 -249.9 958.729 GPRESSURE: 8 254.189 -4.40759 295.715 -465.422 429.68 -179.102 280.496 694.19 4018.78 ENERGY: 8 1721.6326 1211.6488 263.5229 10.3058 -19452.1182 1881.3814 0.0000 0.0000 0.0000 -14363.6267 0.0000 -14363.6267 -14363.6267 0.0000 -1780.9927 1567.5497 86856.0000 -1780.9927 1567.5497 PRESSURE: 9 -3470.79 -367.584 -214.63 -367.584 -2734.24 -201.195 -214.63 -201.195 -0.321971 GPRESSURE: 9 -154.427 11.823 153.721 -411.012 25.4832 -162.712 333.133 553.341 2696.43 ENERGY: 9 1435.7275 1159.2644 263.1128 9.9512 -19495.6875 1681.7100 0.0000 0.0000 0.0000 -14945.9217 0.0000 -14945.9217 -14945.9217 0.0000 -2068.4501 855.8278 86856.0000 -2068.4501 855.8278 LDB: ============= START OF LOAD BALANCING ============== 1.72 LDB: ============== END OF LOAD BALANCING =============== 1.72006 LDB: =============== DONE WITH MIGRATION ================ 1.72042 PRESSURE: 10 -3082.17 -253.77 -138.495 -253.77 -2537.5 -29.2294 -138.495 -29.2294 -909.125 GPRESSURE: 10 -573.244 53.3317 -21.8004 -316.418 -395.29 -66.8232 326.362 514.68 1246.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 1025.3241 1075.5882 262.4217 10.0473 -19582.0945 1461.0644 0.0000 0.0000 0.0000 -15747.6488 0.0000 -15747.6488 -15747.6488 0.0000 -2176.2662 92.5881 86856.0000 -2176.2662 92.5881 PRESSURE: 11 -2171.2 -12.2333 74.0759 -12.2333 -2174.93 278.215 74.0759 278.215 -1517.49 GPRESSURE: 11 -839.634 228.65 -178.142 -80.4215 -787.59 62.1586 254.045 562.043 24.1612 ENERGY: 11 845.2466 991.3113 261.5150 12.7329 -19752.1348 1291.9634 0.0000 0.0000 0.0000 -16349.3656 0.0000 -16349.3656 -16349.3656 0.0000 -1954.5386 -534.3543 86856.0000 -1954.5386 -534.3543 PRESSURE: 12 -1311.1 638.899 788.07 638.899 -2414.99 517.817 788.07 517.817 -2556.51 GPRESSURE: 12 -918.294 901.48 -165.857 632.441 -1005.46 -145.151 322.068 293.318 -680.414 ENERGY: 12 2990.5362 1134.2898 263.5204 25.3359 -20081.5084 1322.4671 0.0000 0.0000 0.0000 -14345.3591 0.0000 -14345.3591 -14345.3591 0.0000 -2094.1988 -868.0570 86856.0000 -2094.1988 -868.0570 LINE MINIMIZER BRACKET: DX 0.000256 0.000512 DU -601.717 2004.01 DUDX -4.75417e+06 -136309 7.93577e+06 PRESSURE: 13 -2016.28 40.0806 127.346 40.0806 -2140.06 325.486 127.346 325.486 -1601.08 GPRESSURE: 13 -861.288 275.01 -193.621 -25.1384 -842.703 70.8345 244.368 562.735 -120.348 ENERGY: 13 910.8055 987.5422 261.4049 13.5973 -19785.7182 1277.3524 0.0000 0.0000 0.0000 -16335.0158 0.0000 -16335.0158 -16335.0158 0.0000 -1919.1388 -608.1132 86856.0000 -1919.1388 -608.1132 LINE MINIMIZER BRACKET: DX 0.000256 5.12e-05 DU -601.717 14.3498 DUDX -4.75417e+06 -136309 694312 PRESSURE: 14 -2144.93 -3.78389 82.5503 -3.78389 -2168.21 286.265 82.5503 286.265 -1531.16 GPRESSURE: 14 -843.541 236.004 -180.941 -71.5613 -796.936 63.9524 252.298 562.44 -0.827373 ENERGY: 14 853.6708 990.4003 261.4953 12.8675 -19757.6389 1289.2716 0.0000 0.0000 0.0000 -16349.9334 0.0000 -16349.9334 -16349.9334 0.0000 -1948.1001 -547.1014 86856.0000 -1948.1001 -547.1014 LINE MINIMIZER BRACKET: DX 8.37663e-06 4.28234e-05 DU -0.567831 14.9176 DUDX -136309 631.608 694312 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.99949e+06 TO 1999.49 PRESSURE: 15 -2145.59 -5.08182 82.8766 -5.08182 -2170.04 286.173 82.8766 286.173 -1532.35 GPRESSURE: 15 -847.37 234.802 -180.069 -73.0398 -801.406 64.179 252.977 562.422 -5.53286 ENERGY: 15 848.7995 989.1569 261.4847 12.8580 -19759.0267 1288.8257 0.0000 0.0000 0.0000 -16357.9020 0.0000 -16357.9020 -16357.9020 0.0000 -1949.3258 -551.4360 86856.0000 -1949.3258 -551.4360 PRESSURE: 16 -2146.28 -6.36662 83.2097 -6.36662 -2171.9 286.061 83.2097 286.061 -1533.57 GPRESSURE: 16 -851.224 233.614 -179.191 -74.5048 -805.908 64.3863 253.663 562.384 -10.2535 ENERGY: 16 843.9789 987.9202 261.4741 12.8486 -19760.4146 1288.3809 0.0000 0.0000 0.0000 -16365.8120 0.0000 -16365.8120 -16365.8120 0.0000 -1950.5829 -555.7950 86856.0000 -1950.5829 -555.7950 PRESSURE: 17 -2147.78 -8.90501 83.8839 -8.90501 -2175.72 285.776 83.8839 285.776 -1536.08 GPRESSURE: 17 -859.029 231.272 -177.424 -77.4035 -814.985 64.74 255.041 562.248 -19.7507 ENERGY: 17 834.4896 985.4667 261.4527 12.8303 -19763.1905 1287.4951 0.0000 0.0000 0.0000 -16381.4561 0.0000 -16381.4561 -16381.4561 0.0000 -1953.1932 -564.5884 86856.0000 -1953.1932 -564.5884 PRESSURE: 18 -2151.2 -13.8505 85.2907 -13.8505 -2183.79 284.988 85.2907 284.988 -1541.37 GPRESSURE: 18 -874.987 226.728 -173.825 -83.066 -833.464 65.224 257.854 561.755 -38.9425 ENERGY: 18 816.1194 980.6395 261.4094 12.7961 -19768.7416 1285.7378 0.0000 0.0000 0.0000 -16412.0394 0.0000 -16412.0394 -16412.0394 0.0000 -1958.7862 -582.4646 86856.0000 -1958.7862 -582.4646 PRESSURE: 19 -2159.73 -23.1991 88.3078 -23.1991 -2201.52 282.53 88.3078 282.53 -1553.12 GPRESSURE: 19 -908.29 218.219 -166.397 -93.8371 -871.674 65.2968 263.672 559.887 -78.1487 ENERGY: 19 781.8138 971.3034 261.3206 12.7363 -19779.8391 1282.2813 0.0000 0.0000 0.0000 -16470.3837 0.0000 -16470.3837 -16470.3837 0.0000 -1971.4584 -619.3707 86856.0000 -1971.4584 -619.3707 PRESSURE: 20 -2183.68 -39.7772 95.1665 -39.7772 -2243.52 274.072 95.1665 274.072 -1581.19 GPRESSURE: 20 -980.536 203.469 -150.593 -113.22 -953.154 61.8444 276.087 552.614 -159.859 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 722.9472 953.9062 261.1333 12.6535 -19802.0245 1275.6019 0.0000 0.0000 0.0000 -16575.7824 0.0000 -16575.7824 -16575.7824 0.0000 -2002.7964 -697.8497 86856.0000 -2002.7964 -697.8497 PRESSURE: 21 -2258.94 -64.5436 111.992 -64.5436 -2353.59 243.209 111.992 243.209 -1655.61 GPRESSURE: 21 -1147.47 182.952 -115.291 -143.462 -1136.33 40.8002 303.848 524.238 -336.407 ENERGY: 21 644.1575 924.2896 260.7141 12.6494 -19846.3599 1263.1973 0.0000 0.0000 0.0000 -16741.3520 0.0000 -16741.3520 -16741.3520 0.0000 -2089.3818 -873.4018 86856.0000 -2089.3818 -873.4018 PRESSURE: 22 -2517.88 -82.019 156.026 -82.019 -2676.32 127.68 156.026 127.68 -1875.95 GPRESSURE: 22 -1569.87 176.287 -31.0784 -171.757 -1581.32 -55.7263 368.861 415.389 -740.765 ENERGY: 22 641.1109 887.1769 259.7794 13.4870 -19934.8598 1242.5154 0.0000 0.0000 0.0000 -16890.7902 0.0000 -16890.7902 -16890.7902 0.0000 -2356.7193 -1297.3163 86856.0000 -2356.7193 -1297.3163 PRESSURE: 23 -3437.44 15.2686 281.803 15.2686 -3711.55 -290.73 281.803 -290.73 -2579.39 GPRESSURE: 23 -2735.47 302.496 197.987 -100.453 -2756.21 -440.719 531.673 34.7596 -1743.81 ENERGY: 23 1233.8882 921.3272 260.3302 26.0554 -20111.1360 1223.8905 0.0000 0.0000 0.0000 -16445.6445 0.0000 -16445.6445 -16445.6445 0.0000 -3242.7924 -2411.8308 86856.0000 -3242.7924 -2411.8308 LINE MINIMIZER BRACKET: DX 0.000256 0.000512 DU -149.438 445.146 DUDX -1.05758e+06 -107924 1.88758e+06 PRESSURE: 24 -2586.58 -80.5982 166.247 -80.5982 -2756.85 96.3436 166.247 96.3436 -1931.31 GPRESSURE: 24 -1668.05 180.214 -12.1476 -172.557 -1682.34 -83.3568 383.096 385.915 -829.789 ENERGY: 24 664.9202 883.6129 259.6269 13.8443 -19952.5302 1239.1173 0.0000 0.0000 0.0000 -16891.4085 0.0000 -16891.4085 -16891.4085 0.0000 -2424.9119 -1393.3933 86856.0000 -2424.9119 -1393.3933 LINE MINIMIZER BRACKET: DX 5.12e-05 0.0004608 DU -0.618295 445.764 DUDX -107924 83812.6 1.88758e+06 PRESSURE: 25 -2555.88 -81.4196 161.723 -81.4196 -2721.01 110.366 161.723 110.366 -1906.66 GPRESSURE: 25 -1624.6 178.284 -20.5102 -172.403 -1637.71 -70.9493 376.826 399.093 -790.547 ENERGY: 25 653.5237 885.0018 259.6900 13.6781 -19944.8084 1240.5692 0.0000 0.0000 0.0000 -16892.3456 0.0000 -16892.3456 -16892.3456 0.0000 -2394.5152 -1350.9507 86856.0000 -2394.5152 -1350.9507 LINE MINIMIZER BRACKET: DX 2.8824e-05 2.2376e-05 DU -1.55541 0.937112 DUDX -107924 -82.9814 83812.6 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.00169e+06 TO 1001.69 PRESSURE: 26 -2540.95 -81.2548 158.285 -81.2548 -2705.13 116.694 158.285 116.694 -1900.14 GPRESSURE: 26 -1618.35 177.473 -24.4112 -172.525 -1632.66 -66.0063 372.443 403.402 -793.208 ENERGY: 26 647.1190 882.5063 259.7143 13.3489 -19949.5908 1238.7159 0.0000 0.0000 0.0000 -16908.1865 0.0000 -16908.1865 -16908.1865 0.0000 -2382.0725 -1348.0732 86856.0000 -2382.0725 -1348.0732 PRESSURE: 27 -2526.25 -81.0231 154.864 -81.0231 -2689.43 122.971 154.864 122.971 -1893.76 GPRESSURE: 27 -1612.27 176.737 -28.2863 -172.585 -1627.74 -61.1096 368.074 407.668 -795.937 ENERGY: 27 640.9955 880.0694 259.7415 13.0330 -19954.3723 1236.8768 0.0000 0.0000 0.0000 -16923.6560 0.0000 -16923.6560 -16923.6560 0.0000 -2369.8136 -1345.3132 86856.0000 -2369.8136 -1345.3132 PRESSURE: 28 -2497.63 -80.3727 148.05 -80.3727 -2658.59 135.363 148.05 135.363 -1881.36 GPRESSURE: 28 -1600.67 175.483 -35.9789 -172.528 -1618.24 -51.4679 359.36 416.063 -801.565 ENERGY: 28 629.5933 875.3703 259.8036 12.4392 -19963.9338 1233.2407 0.0000 0.0000 0.0000 -16953.4867 0.0000 -16953.4867 -16953.4867 0.0000 -2345.8582 -1340.1567 86856.0000 -2345.8582 -1340.1567 PRESSURE: 29 -2443.41 -78.33 134.585 -78.33 -2599.13 159.44 134.585 159.44 -1858.05 GPRESSURE: 29 -1579.69 173.831 -51.0947 -171.718 -1600.69 -32.8447 342.067 432.247 -813.513 ENERGY: 29 610.1765 866.6623 259.9491 11.3904 -19983.0490 1226.1314 0.0000 0.0000 0.0000 -17008.7393 0.0000 -17008.7393 -17008.7393 0.0000 -2300.1933 -1331.2972 86856.0000 -2300.1933 -1331.2972 PRESSURE: 30 -2347.31 -71.124 108.411 -71.124 -2489.34 204.712 108.411 204.712 -1817.19 GPRESSURE: 30 -1546.86 174.063 -80.1839 -167.131 -1571.67 1.67385 308.138 462.083 -840.041 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 584.9572 851.9361 260.2670 9.7627 -20021.2395 1212.5278 0.0000 0.0000 0.0000 -17101.7887 0.0000 -17101.7887 -17101.7887 0.0000 -2217.9464 -1319.5228 86856.0000 -2217.9464 -1319.5228 PRESSURE: 31 -2205.05 -42.3808 61.1613 -42.3808 -2308.71 282.608 61.1613 282.608 -1758.63 GPRESSURE: 31 -1518.55 190.276 -131.964 -144.051 -1540.45 58.4318 245.134 510.08 -904.102 ENERGY: 31 589.4248 832.6656 260.8359 7.8794 -20097.4725 1187.5177 0.0000 0.0000 0.0000 -17219.1492 0.0000 -17219.1492 -17219.1492 0.0000 -2090.7966 -1321.0356 86856.0000 -2090.7966 -1321.0356 PRESSURE: 32 -2122.94 77.8344 -5.0419 77.8344 -2112.75 382.068 -5.0419 382.068 -1739.83 GPRESSURE: 32 -1614.74 289.207 -203.89 -36.4368 -1595.48 116.354 146.585 551.937 -1083.48 ENERGY: 32 819.9623 830.3156 262.1967 7.2637 -20249.3791 1144.6287 0.0000 0.0000 0.0000 -17185.0120 0.0000 -17185.0120 -17185.0120 0.0000 -1991.8417 -1431.2330 86856.0000 -1991.8417 -1431.2330 LINE MINIMIZER BRACKET: DX 0.000256 0.000512 DU -117.36 34.1372 DUDX -636752 -281217 408894 PRESSURE: 33 -2138.97 -3.89769 29.6521 -3.89769 -2202.48 332.184 29.6521 332.184 -1734.94 GPRESSURE: 33 -1532.45 219.692 -166.19 -110.457 -1543.34 91.1206 200.723 536.087 -968.023 ENERGY: 33 646.9723 826.2736 261.2944 7.2578 -20158.9561 1169.1560 0.0000 0.0000 0.0000 -17248.0020 0.0000 -17248.0020 -17248.0020 0.0000 -2025.4613 -1347.9356 86856.0000 -2025.4613 -1347.9356 LINE MINIMIZER BRACKET: DX 0.000206937 0.000305063 DU -28.8529 62.99 DUDX -281217 1651.07 408894 PRESSURE: 34 -2143.58 -8.36243 32.5145 -8.36243 -2211.45 327.793 32.5145 327.793 -1736.32 GPRESSURE: 34 -1529.54 216.101 -163.085 -114.421 -1541.86 88.4121 204.884 534.034 -961.108 ENERGY: 34 639.0399 826.5650 261.2446 7.2929 -20152.8113 1170.9249 0.0000 0.0000 0.0000 -17247.7439 0.0000 -17247.7439 -17247.7439 0.0000 -2030.4507 -1344.1723 86856.0000 -2030.4507 -1344.1723 LINE MINIMIZER BRACKET: DX 2.06937e-05 0.000305063 DU -0.258128 62.99 DUDX -26439.2 1651.07 408894 PRESSURE: 35 -2139.41 -4.35287 29.9366 -4.35287 -2203.36 331.751 29.9366 331.751 -1735.07 GPRESSURE: 35 -1532.14 219.324 -165.881 -110.862 -1543.18 90.8557 201.137 535.888 -967.328 ENERGY: 35 646.1572 826.2994 261.2894 7.2611 -20158.3420 1169.3322 0.0000 0.0000 0.0000 -17248.0027 0.0000 -17248.0027 -17248.0027 0.0000 -2025.9466 -1347.5503 86856.0000 -2025.9466 -1347.5503 LINE MINIMIZER BRACKET: DX 1.86243e-05 2.06937e-06 DU -0.258785 0.000656758 DUDX -26439.2 -1155.77 1651.07 LINE MINIMIZER REDUCING GRADIENT FROM 995941 TO 995.941 PRESSURE: 36 -2151.94 -3.48505 27.9104 -3.48505 -2216.19 332.905 27.9104 332.905 -1750.56 GPRESSURE: 36 -1559.73 219.522 -167.048 -109.949 -1575.57 90.6786 198.321 534.227 -1001.98 ENERGY: 36 641.2798 821.8364 261.3477 7.2148 -20176.4696 1165.0525 0.0000 0.0000 0.0000 -17279.7383 0.0000 -17279.7383 -17279.7383 0.0000 -2039.5622 -1379.0950 86856.0000 -2039.5622 -1379.0950 PRESSURE: 37 -2165.12 -2.67609 25.9067 -2.67609 -2229.71 334.03 25.9067 334.03 -1766.62 GPRESSURE: 37 -1587.19 219.672 -168.214 -109.072 -1607.86 90.4509 195.513 532.51 -1036.45 ENERGY: 37 636.5242 817.5795 261.4120 7.1822 -20194.5833 1160.8350 0.0000 0.0000 0.0000 -17311.0504 0.0000 -17311.0504 -17311.0504 0.0000 -2053.8169 -1410.4975 86856.0000 -2053.8169 -1410.4975 PRESSURE: 38 -2193.57 -1.26011 21.9848 -1.26011 -2258.83 336.177 21.9848 336.177 -1800.56 GPRESSURE: 38 -1641.81 219.8 -170.52 -107.455 -1672.16 89.8338 189.936 528.896 -1104.9 ENERGY: 38 627.3802 809.6866 261.5589 7.1591 -20230.7804 1152.5828 0.0000 0.0000 0.0000 -17372.4129 0.0000 -17372.4129 -17372.4129 0.0000 -2084.3211 -1472.9531 86856.0000 -2084.3211 -1472.9531 PRESSURE: 39 -2258.77 0.887157 14.5089 0.887157 -2325.46 340.097 14.5089 340.097 -1875.84 GPRESSURE: 39 -1749.81 219.472 -174.983 -104.676 -1799.7 87.9856 178.986 521.007 -1240.06 ENERGY: 39 610.5782 796.4030 261.9243 7.2886 -20303.0474 1136.7852 0.0000 0.0000 0.0000 -17490.0681 0.0000 -17490.0681 -17490.0681 0.0000 -2153.3585 -1596.5218 86856.0000 -2153.3585 -1596.5218 PRESSURE: 40 -2422.83 2.58033 1.00506 2.58033 -2492.75 346.363 1.00506 346.363 -2057.03 GPRESSURE: 40 -1961.19 216.456 -183.199 -101.005 -2051.03 81.8844 157.987 502.679 -1504.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40 583.0718 779.9979 262.9336 8.3134 -20447.0827 1107.8449 0.0000 0.0000 0.0000 -17704.9211 0.0000 -17704.9211 -17704.9211 0.0000 -2324.2029 -1838.9528 86856.0000 -2324.2029 -1838.9528 PRESSURE: 41 -2888.75 -2.89895 -21.0504 -2.89895 -2965.91 353.521 -21.0504 353.521 -2548.34 GPRESSURE: 41 -2367.14 201.144 -196.682 -101.377 -2541.06 61.52 119.439 457.56 -2018.65 ENERGY: 41 553.9862 789.1039 265.9760 13.9879 -20733.1624 1059.4671 0.0000 0.0000 0.0000 -18050.6411 0.0000 -18050.6411 -18050.6411 0.0000 -2800.9983 -2308.9500 86856.0000 -2800.9983 -2308.9500 PRESSURE: 42 -4390.1 -38.063 -52.8133 -38.063 -4483.03 353.395 -52.8133 353.395 -4084.52 GPRESSURE: 42 -3120.33 134.251 -213.537 -134.518 -3483.5 -3.76008 52.7167 342.741 -3030.1 ENERGY: 42 616.3912 984.9557 275.3158 44.9683 -21297.4247 994.6977 0.0000 0.0000 0.0000 -18381.0960 0.0000 -18381.0960 -18381.0960 0.0000 -4319.2178 -3211.3116 86856.0000 -4319.2178 -3211.3116 PRESSURE: 43 -9769.01 -109.75 -60.5886 -109.75 -9912.2 311.545 -60.5886 311.545 -9544.13 GPRESSURE: 43 -4417.82 -106.86 -164.091 -311.061 -5269.27 -232.818 -4.06589 24.2591 -5151.62 ENERGY: 43 1419.5197 2145.1596 299.4119 214.9469 -22394.9472 970.7919 0.0000 0.0000 0.0000 -17345.1172 0.0000 -17345.1172 -17345.1172 0.0000 -9741.7786 -4946.2356 86856.0000 -9741.7786 -4946.2356 LINE MINIMIZER BRACKET: DX 0.00102636 0.00205272 DU -330.455 1035.98 DUDX -561595 -70611.6 1.12809e+06 PRESSURE: 44 -4783.36 -47.1561 -57.6846 -47.1561 -4880 351.531 -57.6846 351.531 -4485.06 GPRESSURE: 44 -3262.1 115.444 -215.067 -146.29 -3667.19 -20.4711 41.0443 316.261 -3234.83 ENERGY: 44 651.4582 1053.9374 277.6031 55.1142 -21409.0264 986.2447 0.0000 0.0000 0.0000 -18384.6688 0.0000 -18384.6688 -18384.6688 0.0000 -4716.1410 -3388.0424 86856.0000 -4716.1410 -3388.0424 LINE MINIMIZER BRACKET: DX 0.000205272 0.00184745 DU -3.5728 1039.55 DUDX -70611.6 36279.1 1.12809e+06 PRESSURE: 45 -4646.96 -44.063 -56.1112 -44.063 -4742.32 352.255 -56.1112 352.255 -4346.15 GPRESSURE: 45 -3214.51 121.976 -214.651 -142.138 -3605.28 -14.6523 44.8965 325.371 -3165.47 ENERGY: 45 638.6726 1029.4882 276.8181 51.5210 -21371.3622 988.9436 0.0000 0.0000 0.0000 -18385.9188 0.0000 -18385.9188 -18385.9188 0.0000 -4578.4786 -3328.4222 86856.0000 -4578.4786 -3328.4222 LINE MINIMIZER BRACKET: DX 0.000135912 6.93599e-05 DU -4.82276 1.24996 DUDX -70611.6 -161.977 36279.1 LINE MINIMIZER REDUCING GRADIENT FROM 659143 TO 659.143 PRESSURE: 46 -4349.42 -42.041 -72.2063 -42.041 -4408.7 339.764 -72.2063 339.764 -4061.03 GPRESSURE: 46 -3237.86 115.987 -222.723 -150.963 -3593.15 -4.40255 33.3588 328.33 -3184.72 ENERGY: 46 606.4244 1021.7217 276.0826 45.4858 -21401.8688 982.2970 0.0000 0.0000 0.0000 -18469.8573 0.0000 -18469.8573 -18469.8573 0.0000 -4273.0508 -3338.5755 86856.0000 -4273.0508 -3338.5755 PRESSURE: 47 -4063.19 -41.2148 -87.7556 -41.2148 -4087.02 326.227 -87.7556 326.227 -3788.96 GPRESSURE: 47 -3260.68 109.296 -230.088 -160.38 -3581.12 5.11201 22.3936 330.762 -3205.68 ENERGY: 47 579.8127 1015.8037 275.3776 39.9729 -21432.1532 976.1288 0.0000 0.0000 0.0000 -18545.0574 0.0000 -18545.0574 -18545.0574 0.0000 -3979.7235 -3349.1581 86856.0000 -3979.7235 -3349.1581 PRESSURE: 48 -3524.76 -42.9105 -117.173 -42.9105 -3479.62 296.176 -117.173 296.176 -3283.89 GPRESSURE: 48 -3304.88 93.9686 -242.663 -180.905 -3557.65 22.1211 2.2197 334.118 -3252.77 ENERGY: 48 542.9093 1009.5156 274.0618 30.5169 -21492.0618 965.1725 0.0000 0.0000 0.0000 -18669.8857 0.0000 -18669.8857 -18669.8857 0.0000 -3429.4232 -3371.7666 86856.0000 -3429.4232 -3371.7666 PRESSURE: 49 -2584.86 -57.5055 -168.209 -57.5055 -2409.59 224.542 -168.209 224.542 -2427.79 GPRESSURE: 49 -3388.62 56.9279 -258.019 -227.746 -3515.16 48.4432 -30.0327 334.721 -3366.02 ENERGY: 49 530.3032 1018.9221 271.8736 17.7128 -21609.2414 948.4793 0.0000 0.0000 0.0000 -18821.9503 0.0000 -18821.9503 -18821.9503 0.0000 -2474.0789 -3423.2657 86856.0000 -2474.0789 -3423.2657 LDB: ============= START OF LOAD BALANCING ============== 3.1453 LDB: Largest compute 10 load 0.188139 is 20.6% of average load 0.914537 LDB: Average compute 0.020658 is 2.3% of average load 0.914537 LDB: Partitioning computes with target load 0.045727 LDB: Increased migratable compute count from 152 to 196 LDB: Largest unpartitionable compute is 0.006644 LDB: ============== END OF LOAD BALANCING =============== 3.14595 LDB: =============== DONE WITH MIGRATION ================ 3.14679 PRESSURE: 50 -1263.85 -110.201 -228.712 -110.201 -859.149 35.3491 -228.712 35.3491 -1300.27 GPRESSURE: 50 -3549.32 -31.1525 -236.721 -335.709 -3465.97 69.4871 -49.917 309.328 -3642.22 Info: Initial time: 4 CPUs 0.035911 s/step 0.207818 days/ns 266.82 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50 718.3021 1121.0878 270.9407 13.2507 -21833.1765 934.4864 0.0000 0.0000 0.0000 -18775.1088 0.0000 -18775.1088 -18775.1088 0.0000 -1141.0899 -3552.5038 86856.0000 -1141.0899 -3552.5038 LINE MINIMIZER BRACKET: DX 0.000536197 0.00107239 DU -152.065 46.8415 DUDX -403228 -167461 241305 PRESSURE: 51 -1970.62 -76.5111 -199.465 -76.5111 -1699.76 156.851 -199.465 156.851 -1890.8 GPRESSURE: 51 -3452.11 23.3333 -258.782 -269.013 -3488.51 61.9687 -45.8972 329.055 -3470.71 ENERGY: 51 573.3516 1046.6143 270.7716 12.8984 -21699.7079 939.9204 0.0000 0.0000 0.0000 -18856.1515 0.0000 -18856.1515 -18856.1515 0.0000 -1853.7266 -3470.4442 86856.0000 -1853.7266 -3470.4442 LINE MINIMIZER BRACKET: DX 0.000425272 0.000647122 DU -34.2012 81.0427 DUDX -167461 4447.32 241305 PRESSURE: 52 -2026.75 -74.4232 -196.747 -74.4232 -1765.16 164.06 -196.747 164.06 -1939.02 GPRESSURE: 52 -3445.81 26.8012 -259.214 -264.77 -3490.81 60.9216 -44.7485 329.882 -3459.81 ENERGY: 52 567.0801 1043.0656 270.8460 13.1849 -21690.7590 940.5957 0.0000 0.0000 0.0000 -18855.9867 0.0000 -18855.9867 -18855.9867 0.0000 -1910.3122 -3465.4739 86856.0000 -1910.3122 -3465.4739 LINE MINIMIZER BRACKET: DX 4.25272e-05 0.000647122 DU -0.164793 81.0427 DUDX -12144 4447.32 241305 PRESSURE: 53 -1985.49 -75.9504 -198.749 -75.9504 -1717.12 158.787 -198.749 158.787 -1903.57 GPRESSURE: 53 -3450.41 24.2614 -258.911 -267.877 -3489.12 61.6957 -45.602 329.282 -3467.79 ENERGY: 53 571.6345 1045.6494 270.7906 12.9709 -21697.3188 940.0970 0.0000 0.0000 0.0000 -18856.1763 0.0000 -18856.1763 -18856.1763 0.0000 -1868.7265 -3469.1096 86856.0000 -1868.7265 -3469.1096 LINE MINIMIZER BRACKET: DX 3.11643e-05 1.1363e-05 DU -0.189599 0.0248064 DUDX -12144 27.2119 4447.32 LINE MINIMIZER REDUCING GRADIENT FROM 901004 TO 901.004 PRESSURE: 54 -2255.81 -47.5002 -110.449 -47.5002 -2174.39 183.182 -110.449 183.182 -2099.11 GPRESSURE: 54 -3740.31 39.3533 -201.049 -221.006 -3928.6 116.857 12.2174 366.378 -3704.8 ENERGY: 54 501.7573 1004.7358 268.5356 13.0107 -21858.1309 929.7775 0.0000 0.0000 0.0000 -19140.3140 0.0000 -19140.3140 -19140.3140 0.0000 -2176.4358 -3791.2375 86856.0000 -2176.4358 -3791.2375 PRESSURE: 55 -2827.01 10.2464 -23.4253 10.2464 -2880.66 227.165 -23.4253 227.165 -2492.66 GPRESSURE: 55 -4118.94 77.8669 -148.639 -150.588 -4390.58 188.687 66.2508 418.706 -3931.65 ENERGY: 55 518.9253 999.4853 268.1977 23.7978 -22015.9906 926.4763 0.0000 0.0000 0.0000 -19279.1081 0.0000 -19279.1081 -19279.1081 0.0000 -2733.4428 -4147.0592 86856.0000 -2733.4428 -4147.0592 PRESSURE: 56 -4896.4 246.835 99.9612 246.835 -5065.85 385.548 99.9612 385.548 -3842.38 GPRESSURE: 56 -5171.11 247.955 -103.581 84.7376 -5397.17 397.882 121.582 586.613 -4315.19 ENERGY: 56 845.0219 1106.5926 273.5600 100.4323 -22322.7625 941.4545 0.0000 0.0000 0.0000 -19055.7010 0.0000 -19055.7010 -19055.7010 0.0000 -4601.5399 -4961.1581 86856.0000 -4601.5399 -4961.1581 LINE MINIMIZER BRACKET: DX 0.000389567 0.000779134 DU -138.794 223.407 DUDX -550480 -154258 749712 PRESSURE: 57 -3097.5 39.7474 5.41923 39.7474 -3187.41 248.007 5.41923 248.007 -2677.35 GPRESSURE: 57 -4272.21 98.704 -132.71 -118.479 -4557.98 218.691 83.4173 441.532 -4008.84 ENERGY: 57 546.8530 1006.6702 268.7601 31.1443 -22070.5051 926.9934 0.0000 0.0000 0.0000 -19290.0840 0.0000 -19290.0840 -19290.0840 0.0000 -2987.4202 -4279.6780 86856.0000 -2987.4202 -4279.6780 LINE MINIMIZER BRACKET: DX 0.000136268 0.000642865 DU -10.9759 234.383 DUDX -154258 -6159.68 749712 PRESSURE: 58 -3238.03 55.5895 18.5307 55.5895 -3343.22 258.841 18.5307 258.841 -2772.49 GPRESSURE: 58 -4348.48 110.058 -125.815 -101.775 -4638.29 233.753 91.027 453.164 -4044.38 ENERGY: 58 564.1363 1011.7313 269.1000 35.3927 -22096.0963 927.5415 0.0000 0.0000 0.0000 -19288.1945 0.0000 -19288.1945 -19288.1945 0.0000 -3117.9132 -4343.7193 86856.0000 -3117.9132 -4343.7193 LINE MINIMIZER BRACKET: DX 0.000136268 6.42865e-05 DU -10.9759 1.88954 DUDX -154258 -6159.68 65104.9 PRESSURE: 59 -3111.18 41.2765 6.74529 41.2765 -3202.67 249.054 6.74529 249.054 -2686.63 GPRESSURE: 59 -4279.72 99.7963 -132.002 -116.853 -4565.97 220.164 84.1936 442.663 -4012.43 ENERGY: 59 548.4616 1007.1278 268.7925 31.5456 -22073.0678 927.0394 0.0000 0.0000 0.0000 -19290.1008 0.0000 -19290.1008 -19290.1008 0.0000 -3000.1607 -4286.0390 86856.0000 -3000.1607 -4286.0390 LDB: ============= START OF LOAD BALANCING ============== 3.49906 LDB: ============== END OF LOAD BALANCING =============== 3.4991 LDB: =============== DONE WITH MIGRATION ================ 3.49956 LINE MINIMIZER BRACKET: DX 6.42865e-06 5.78579e-05 DU -0.0168131 1.90635 DUDX -6159.68 925.91 65104.9 PRESSURE: 60 -3109.39 41.0753 6.5734 41.0753 -3200.67 248.916 6.5734 248.916 -2685.41 GPRESSURE: 60 -4278.74 99.6523 -132.093 -117.067 -4564.93 219.97 84.0937 442.514 -4011.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60 548.2498 1007.0674 268.7882 31.4929 -22072.7329 927.0333 0.0000 0.0000 0.0000 -19290.1013 0.0000 -19290.1013 -19290.1013 0.0000 -2998.4916 -4285.2072 86856.0000 -2998.4916 -4285.2072 LINE MINIMIZER BRACKET: DX 5.58822e-06 8.40432e-07 DU -0.0172685 0.000455467 DUDX -6159.68 -0.91953 925.91 LINE MINIMIZER REDUCING GRADIENT FROM 770457 TO 770.457 PRESSURE: 61 -3927.21 57.9304 20.0383 57.9304 -4150.04 334.685 20.0383 334.685 -3778.81 GPRESSURE: 61 -4318.02 91.8001 -115.528 -105.965 -4728.14 254.719 59.8324 456.73 -4295.77 ENERGY: 61 535.8539 946.6283 268.0048 26.8011 -22246.4624 924.2047 0.0000 0.0000 0.0000 -19544.9696 0.0000 -19544.9696 -19544.9696 0.0000 -3952.0172 -4447.3101 86856.0000 -3952.0172 -4447.3101 PRESSURE: 62 -4977.52 94.2605 27.7713 94.2605 -5340.47 420.103 27.7713 420.103 -5083.36 GPRESSURE: 62 -4370.04 94.4414 -98.3518 -84.096 -4900.44 283.508 35.4925 465.01 -4571.78 ENERGY: 62 602.3824 920.2655 267.8815 24.7810 -22418.7728 927.4617 0.0000 0.0000 0.0000 -19676.0007 0.0000 -19676.0007 -19676.0007 0.0000 -5133.7865 -4614.0849 86856.0000 -5133.7865 -4614.0849 PRESSURE: 63 -7773.37 226.747 29.0706 226.747 -8453.5 580.579 29.0706 580.579 -8340.99 GPRESSURE: 63 -4512.21 133.41 -55.1773 -6.15903 -5268.06 320.031 -6.26468 461.386 -5100.91 ENERGY: 63 1001.4863 973.2749 269.0541 26.0727 -22759.0563 952.4102 0.0000 0.0000 0.0000 -19536.7581 0.0000 -19536.7581 -19536.7581 0.0000 -8189.2877 -4960.3926 86856.0000 -8189.2877 -4960.3926 LINE MINIMIZER BRACKET: DX 0.00040862 0.000817239 DU -131.031 139.243 DUDX -474779 -163625 519002 PRESSURE: 64 -5576.56 119.322 29.7808 119.322 -6012.37 461.102 29.7808 461.102 -5800.68 GPRESSURE: 64 -4400.11 99.7749 -89.0875 -69.2552 -4987.89 295.191 24.1628 466.709 -4704.24 ENERGY: 64 665.8932 920.0455 268.0192 24.5276 -22502.6546 931.2793 0.0000 0.0000 0.0000 -19692.8897 0.0000 -19692.8897 -19692.8897 0.0000 -5796.5345 -4697.4137 86856.0000 -5796.5345 -4697.4137 LINE MINIMIZER BRACKET: DX 0.000200177 0.000617063 DU -16.889 156.132 DUDX -163625 -4381.5 519002 PRESSURE: 65 -5772.44 128.008 30.172 128.008 -6231.31 473.548 30.172 473.548 -6032.29 GPRESSURE: 65 -4410.01 101.959 -86.0851 -64.1329 -5015.22 298.431 20.7853 466.884 -4744.73 ENERGY: 65 689.7721 921.6849 268.0843 24.5325 -22528.4444 932.7528 0.0000 0.0000 0.0000 -19691.6180 0.0000 -19691.6180 -19691.6180 0.0000 -6012.0124 -4723.3221 86856.0000 -6012.0124 -4723.3221 LINE MINIMIZER BRACKET: DX 0.000200177 6.17063e-05 DU -16.889 1.2717 DUDX -163625 -4381.5 45693.1 PRESSURE: 66 -5595.91 120.171 29.8264 120.171 -6034.01 462.355 29.8264 462.355 -5823.62 GPRESSURE: 66 -4401.09 99.9821 -88.7888 -68.754 -4990.61 295.526 23.8241 466.737 -4708.3 ENERGY: 66 668.1885 920.1731 268.0253 24.5264 -22505.2352 931.4203 0.0000 0.0000 0.0000 -19692.9016 0.0000 -19692.9016 -19692.9016 0.0000 -5817.8462 -4700.0013 86856.0000 -5817.8462 -4700.0013 LINE MINIMIZER BRACKET: DX 6.17063e-06 5.55356e-05 DU -0.0118823 1.28358 DUDX -4381.5 604.569 45693.1 LINE MINIMIZER REDUCING GRADIENT FROM 488744 TO 488.744 PRESSURE: 67 -5336.99 94.7343 32.1621 94.7343 -5704.49 426.95 32.1621 426.95 -5592.55 GPRESSURE: 67 -4521.1 76.4957 -63.1573 -99.0712 -4975.94 315.826 28.2754 460.438 -4804.03 ENERGY: 67 624.5109 828.5327 267.2029 18.4240 -22537.3207 924.8438 0.0000 0.0000 0.0000 -19873.8064 0.0000 -19873.8064 -19873.8064 0.0000 -5544.6779 -4767.0245 86856.0000 -5544.6779 -4767.0245 PRESSURE: 68 -5214.43 69.4034 38.1358 69.4034 -5518.32 387.025 38.1358 387.025 -5496.25 GPRESSURE: 68 -4642.27 50.7125 -34.9011 -131.663 -4969.99 327.47 34.6224 444.533 -4902.77 ENERGY: 68 624.3675 763.6288 267.0428 14.1387 -22568.8543 922.0966 0.0000 0.0000 0.0000 -19977.5799 0.0000 -19977.5799 -19977.5799 0.0000 -5409.6670 -4838.3425 86856.0000 -5409.6670 -4838.3425 PRESSURE: 69 -5374.36 16.6508 60.6918 16.6508 -5577.52 290.146 60.6918 290.146 -5709.6 GPRESSURE: 69 -4888.34 -10.2779 29.8261 -206.099 -4985.24 324.041 53.8321 383.1 -5112.55 ENERGY: 69 750.0496 712.7767 268.4433 11.3482 -22630.2882 927.8478 0.0000 0.0000 0.0000 -19959.8226 0.0000 -19959.8226 -19959.8226 0.0000 -5553.8243 -4995.3786 86856.0000 -5553.8243 -4995.3786 LINE MINIMIZER BRACKET: DX 0.000450358 0.000900716 DU -103.774 17.7574 DUDX -315367 -146107 184225 PRESSURE: 70 -5218.66 46.7229 46.4547 46.7229 -5473.34 347.413 46.4547 347.413 -5523.48 GPRESSURE: 70 -4750.07 25.5997 -7.70107 -162.73 -4972.16 330.381 42.0199 422.366 -4993.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 659.3023 728.3499 267.3957 11.9295 -22596.1886 922.7926 0.0000 0.0000 0.0000 -20006.4185 0.0000 -20006.4185 -20006.4185 0.0000 -5405.1614 -4905.0884 86856.0000 -5405.1614 -4905.0884 LINE MINIMIZER BRACKET: DX 0.000396815 0.000503901 DU -28.8386 46.596 DUDX -146107 415.71 184225 LINE MINIMIZER REDUCING GRADIENT FROM 366670 TO 366.67 PRESSURE: 71 -4966.78 27.852 30.4457 27.852 -5341.76 273.197 30.4457 273.197 -5193.82 GPRESSURE: 71 -4827.61 14.1073 -56.274 -111.455 -5128.45 302.259 46.5282 366.88 -4998.42 ENERGY: 71 594.1628 687.7155 267.4343 11.2231 -22605.6297 914.7324 0.0000 0.0000 0.0000 -20130.3617 0.0000 -20130.3617 -20130.3617 0.0000 -5167.4541 -4984.8302 86856.0000 -5167.4541 -4984.8302 PRESSURE: 72 -4816.13 7.59264 17.0283 7.59264 -5322.12 201.708 17.0283 201.708 -4963.25 GPRESSURE: 72 -4921.43 0.0985239 -100.55 -63.9073 -5304.93 274.362 54.407 311.845 -5019.29 ENERGY: 72 579.3585 666.5782 267.8428 11.9654 -22615.1489 909.3282 0.0000 0.0000 0.0000 -20180.0759 0.0000 -20180.0759 -20180.0759 0.0000 -5033.8341 -5081.8837 86856.0000 -5033.8341 -5081.8837 PRESSURE: 73 -4819.4 -37.1637 -3.30622 -37.1637 -5618.56 65.8983 -3.30622 65.8983 -4800.04 GPRESSURE: 73 -5163.37 -36.5303 -178.681 19.4662 -5717.5 220.543 78.4277 204.008 -5109.68 ENERGY: 73 699.4523 683.0624 269.6274 18.6052 -22634.4181 906.2310 0.0000 0.0000 0.0000 -20057.4398 0.0000 -20057.4398 -20057.4398 0.0000 -5079.3334 -5330.1819 86856.0000 -5079.3334 -5330.1819 LINE MINIMIZER BRACKET: DX 0.000439639 0.000879278 DU -49.7142 122.636 DUDX -197352 -28890.3 308180 PRESSURE: 74 -4798.14 3.3696 14.6204 3.3696 -5331.62 187.721 14.6204 187.721 -4929.05 GPRESSURE: 74 -4942.25 -3.0357 -108.96 -54.8623 -5342.62 268.843 56.3333 300.915 -5025.38 ENERGY: 74 582.4012 664.6960 267.9654 12.3038 -22617.0599 908.5589 0.0000 0.0000 0.0000 -20181.1346 0.0000 -20181.1346 -20181.1346 0.0000 -5019.6013 -5103.4188 86856.0000 -5019.6013 -5103.4188 LINE MINIMIZER BRACKET: DX 8.79278e-05 0.00079135 DU -1.05876 123.695 DUDX -28890.3 4758.06 308180 PRESSURE: 75 -4800.44 3.96879 14.9552 3.96879 -5330 189.695 14.9552 189.695 -4933.65 GPRESSURE: 75 -4939.26 -2.58693 -107.779 -56.1355 -5337.24 269.622 56.0534 302.46 -5024.48 ENERGY: 75 581.8489 664.9150 267.9472 12.2518 -22616.7892 908.6616 0.0000 0.0000 0.0000 -20181.1647 0.0000 -20181.1647 -20181.1647 0.0000 -5021.3642 -5100.3261 86856.0000 -5021.3642 -5100.3261 LINE MINIMIZER BRACKET: DX 7.54759e-05 1.24519e-05 DU -1.08878 0.0300228 DUDX -28890.3 -6.81932 4758.06 LINE MINIMIZER REDUCING GRADIENT FROM 350369 TO 350.369 PRESSURE: 76 -4788.02 48.5712 -23.1871 48.5712 -5252.19 163.188 -23.1871 163.188 -5028.28 GPRESSURE: 76 -4854.25 36.8547 -132.163 8.64754 -5208.41 256.777 47.6244 274.351 -5006.52 ENERGY: 76 562.0271 642.2412 267.5279 12.1230 -22679.7725 899.0126 0.0000 0.0000 0.0000 -20296.8406 0.0000 -20296.8406 -20296.8406 0.0000 -5022.8294 -5023.0610 86856.0000 -5022.8294 -5023.0610 PRESSURE: 77 -4855.82 95.9427 -59.0071 95.9427 -5265.37 133.906 -59.0071 133.906 -5201.18 GPRESSURE: 77 -4777.66 77.872 -152.49 74.803 -5090.8 241.972 43.4431 243.971 -4992.35 ENERGY: 77 576.2553 629.5073 267.3180 12.4367 -22742.8605 891.6238 0.0000 0.0000 0.0000 -20365.7194 0.0000 -20365.7194 -20365.7194 0.0000 -5107.4602 -4953.6018 86856.0000 -5107.4602 -4953.6018 PRESSURE: 78 -5233.57 198.532 -124.711 198.532 -5565.79 64.6554 -124.711 64.6554 -5781.89 GPRESSURE: 78 -4652.62 163.673 -183.036 210.834 -4888.98 206.294 46.3093 176.052 -4976.15 ENERGY: 78 707.3557 634.4917 267.5260 14.4381 -22869.3251 883.3727 0.0000 0.0000 0.0000 -20362.1409 0.0000 -20362.1409 -20362.1409 0.0000 -5527.0834 -4839.2530 86856.0000 -5527.0834 -4839.2530 LINE MINIMIZER BRACKET: DX 0.000396915 0.00079383 DU -68.8788 3.57847 DUDX -232517 -114469 124262 PRESSURE: 79 -4997.11 144.036 -91.5234 144.036 -5364.18 102.577 -91.5234 102.577 -5441.42 GPRESSURE: 79 -4712.64 118.592 -168.729 139.663 -4988.15 225.86 43.059 212.534 -4982.48 ENERGY: 79 622.1662 626.7772 267.3129 13.1666 -22803.6463 886.5833 0.0000 0.0000 0.0000 -20387.6402 0.0000 -20387.6402 -20387.6402 0.0000 -5267.5694 -4894.4242 86856.0000 -5267.5694 -4894.4242 LINE MINIMIZER BRACKET: DX 0.000381877 0.000411954 DU -21.9208 25.4993 DUDX -114469 -218.596 124262 LINE MINIMIZER REDUCING GRADIENT FROM 399302 TO 399.302 PRESSURE: 80 -5520.12 81.8892 -64.0554 81.8892 -5836.27 122.597 -64.0554 122.597 -5856.65 GPRESSURE: 80 -4877.98 73.4058 -102.818 79.68 -5085.61 238.075 86.369 225.096 -5065 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 631.7285 609.7676 266.3009 12.2949 -22909.4999 881.3266 0.0000 0.0000 0.0000 -20508.0815 0.0000 -20508.0815 -20508.0815 0.0000 -5737.6792 -5009.5308 86856.0000 -5737.6792 -5009.5308 PRESSURE: 81 -6129.01 20.1087 -38.7134 20.1087 -6400.45 140.476 -38.7134 140.476 -6355.77 GPRESSURE: 81 -5046 27.6919 -36.2894 19.5071 -5190.34 249.253 130.276 235.969 -5148.16 ENERGY: 81 664.8999 603.5371 265.3401 11.6864 -23015.4249 878.6128 0.0000 0.0000 0.0000 -20591.3486 0.0000 -20591.3486 -20591.3486 0.0000 -6295.0750 -5128.1640 86856.0000 -6295.0750 -5128.1640 PRESSURE: 82 -7605.77 -103.572 4.24864 -103.572 -7805.5 167.009 4.24864 167.009 -7606.91 GPRESSURE: 82 -5390.11 -66.0664 97.8452 -101.851 -5421.36 268.828 219.263 252.662 -5316.74 ENERGY: 82 805.6438 624.0248 263.9672 11.3229 -23227.4385 880.7823 0.0000 0.0000 0.0000 -20641.6976 0.0000 -20641.6976 -20641.6976 0.0000 -7672.7246 -5376.0699 86856.0000 -7672.7246 -5376.0699 PRESSURE: 83 -11607.8 -355.395 55.6656 -355.395 -11725.5 171.815 55.6656 171.815 -11128.4 GPRESSURE: 83 -6106.98 -260.884 370.662 -344.595 -5970.44 302.169 403.622 269.457 -5660.97 ENERGY: 83 1421.9012 800.9197 265.1101 15.2224 -23651.7737 916.1072 0.0000 0.0000 0.0000 -20232.5131 0.0000 -20232.5131 -20232.5131 0.0000 -11487.2488 -5912.7973 86856.0000 -11487.2488 -5912.7973 LINE MINIMIZER BRACKET: DX 0.000694919 0.00138984 DU -50.349 409.185 DUDX -185164 43148.3 561038 PRESSURE: 84 -7303.87 -80.3921 -2.89971 -80.3921 -7515.34 163.095 -2.89971 163.095 -7347.64 GPRESSURE: 84 -5325.1 -48.2929 72.7533 -79.0776 -5376.16 265.367 202.575 249.991 -5284.94 ENERGY: 84 771.5558 616.8251 264.1367 11.2980 -23187.8588 879.6073 0.0000 0.0000 0.0000 -20644.4359 0.0000 -20644.4359 -20644.4359 0.0000 -7388.9505 -5328.7355 86856.0000 -7388.9505 -5328.7355 LINE MINIMIZER BRACKET: DX 0.00056523 0.00012969 DU -53.0873 2.73833 DUDX -185164 -818.374 43148.3 PRESSURE: 85 -7333.51 -82.7133 -2.16816 -82.7133 -7543.78 163.509 -2.16816 163.509 -7373.02 GPRESSURE: 85 -5331.59 -50.0708 75.2599 -81.358 -5380.63 265.716 204.24 250.266 -5288.1 ENERGY: 85 774.7988 617.4748 264.1175 11.2984 -23191.8154 879.7089 0.0000 0.0000 0.0000 -20644.4170 0.0000 -20644.4170 -20644.4170 0.0000 -7416.7700 -5333.4408 86856.0000 -7416.7700 -5333.4408 LINE MINIMIZER BRACKET: DX 0.00056523 1.2969e-05 DU -53.0873 0.0189232 DUDX -185164 -818.374 3548.18 PRESSURE: 86 -7309.19 -80.8081 -2.76643 -80.8081 -7520.44 163.171 -2.76643 163.171 -7352.19 GPRESSURE: 86 -5326.27 -48.6113 73.2054 -79.4864 -5376.96 265.431 202.875 250.041 -5285.51 ENERGY: 86 772.1358 616.9407 264.1332 11.2980 -23188.5695 879.6253 0.0000 0.0000 0.0000 -20644.4366 0.0000 -20644.4366 -20644.4366 0.0000 -7393.9391 -5329.5799 86856.0000 -7393.9391 -5329.5799 LINE MINIMIZER BRACKET: DX 2.33008e-06 1.06389e-05 DU -0.000668712 0.0195919 DUDX -818.374 -34.3409 3548.18 LINE MINIMIZER REDUCING GRADIENT FROM 385414 TO 385.414 PRESSURE: 87 -6959.01 -57.6841 -76.2127 -57.6841 -7126.42 108.06 -76.2127 108.06 -7007.49 GPRESSURE: 87 -5409.23 -11.2547 -49.7519 11.6294 -5486.01 175.989 89.6608 175.272 -5523.54 ENERGY: 87 702.4442 620.3723 264.1911 10.2628 -23298.0710 877.8782 0.0000 0.0000 0.0000 -20822.9224 0.0000 -20822.9224 -20822.9224 0.0000 -7030.9735 -5472.9266 86856.0000 -7030.9735 -5472.9266 PRESSURE: 88 -6958.19 -28.7228 -162.079 -28.7228 -7086.38 58.9707 -162.079 58.9707 -7013.09 GPRESSURE: 88 -5497.74 28.5401 -178.427 105.276 -5604.73 81.265 -31.0053 93.6226 -5769.73 ENERGY: 88 742.1841 663.2745 265.4326 11.0566 -23406.1547 886.3172 0.0000 0.0000 0.0000 -20837.8897 0.0000 -20837.8897 -20837.8897 0.0000 -7019.2212 -5624.0679 86856.0000 -7019.2212 -5624.0679 PRESSURE: 89 -8014.22 44.5703 -378.214 44.5703 -8051.77 -44.0163 -378.214 -44.0163 -8063.09 GPRESSURE: 89 -5686.96 118.926 -455.207 304.285 -5866.61 -121.725 -297.345 -88.8256 -6274.01 ENERGY: 89 1150.5080 866.5069 271.4971 18.7697 -23617.8446 935.7085 0.0000 0.0000 0.0000 -20374.8544 0.0000 -20374.8544 -20374.8544 0.0000 -8043.0266 -5942.5269 86856.0000 -8043.0266 -5942.5269 LINE MINIMIZER BRACKET: DX 0.000678181 0.00135636 DU -14.9673 463.035 DUDX -142021 97765.7 590819 PRESSURE: 90 -6916.18 -41.2485 -125.416 -41.2485 -7060.2 78.6584 -125.416 78.6584 -6968.74 GPRESSURE: 90 -5460.98 11.956 -125.214 66.701 -5555.17 120.491 19.1505 127.717 -5668.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 712.8792 641.0392 264.7830 10.5032 -23362.2415 881.6251 0.0000 0.0000 0.0000 -20851.4118 0.0000 -20851.4118 -20851.4118 0.0000 -6981.7071 -5561.5554 86856.0000 -6981.7071 -5561.5554 LINE MINIMIZER BRACKET: DX 0.00040154 0.000276641 DU -28.4895 13.5222 DUDX -142021 14.5403 97765.7 LINE MINIMIZER REDUCING GRADIENT FROM 312980 TO 312.98 PRESSURE: 91 -5645.26 68.4218 -43.7216 68.4218 -5636.32 109.628 -43.7216 109.628 -5870 GPRESSURE: 91 -5430.06 76.7443 -104.393 170.642 -5460.05 133.963 56.447 145.672 -5734.57 ENERGY: 91 606.8470 650.1550 265.4128 9.5884 -23406.4011 884.2915 0.0000 0.0000 0.0000 -20990.1064 0.0000 -20990.1064 -20990.1064 0.0000 -5717.1930 -5541.5580 86856.0000 -5717.1930 -5541.5580 PRESSURE: 92 -4672.98 184.039 25.1185 184.039 -4526.58 149.884 25.1185 149.884 -5042.05 GPRESSURE: 92 -5430.88 144.383 -91.1039 276.843 -5397.27 150.402 87.9951 167.138 -5811 ENERGY: 92 613.6741 693.9082 266.8349 10.2769 -23450.1238 894.9165 0.0000 0.0000 0.0000 -20970.5132 0.0000 -20970.5132 -20970.5132 0.0000 -4747.2021 -5546.3825 86856.0000 -4747.2021 -5546.3825 LINE MINIMIZER BRACKET: DX 0.000704031 0.000704031 DU -138.695 19.5932 DUDX -312980 -82977.3 137388 PRESSURE: 93 -5246.17 111.126 -16.4175 111.126 -5184.26 123.822 -16.4175 123.822 -5528.39 GPRESSURE: 93 -5426.62 101.83 -98.5034 210.231 -5432.83 139.811 68.9719 153.337 -5761.99 ENERGY: 93 596.5130 662.4743 265.8585 9.6871 -23422.8216 887.3323 0.0000 0.0000 0.0000 -21000.9564 0.0000 -21000.9564 -21000.9564 0.0000 -5319.6068 -5540.4800 86856.0000 -5319.6068 -5540.4800 LINE MINIMIZER BRACKET: DX 0.000263604 0.000440427 DU -10.85 30.4432 DUDX -82977.3 439.33 137388 PRESSURE: 94 -5284.2 106.838 -19.0688 106.838 -5227.48 122.351 -19.0688 122.351 -5560.84 GPRESSURE: 94 -5426.77 99.3226 -99.0467 206.278 -5435.34 139.21 67.754 152.55 -5759.18 ENERGY: 94 596.8446 661.0238 265.8091 9.6681 -23421.1812 886.9779 0.0000 0.0000 0.0000 -21000.8577 0.0000 -21000.8577 -21000.8577 0.0000 -5357.5038 -5540.4252 86856.0000 -5357.5038 -5540.4252 LINE MINIMIZER BRACKET: DX 2.63604e-05 0.000440427 DU -0.0986523 30.4432 DUDX -7847.51 439.33 137388 PRESSURE: 95 -5249.95 110.701 -16.6818 110.701 -5188.56 123.676 -16.6818 123.676 -5531.62 GPRESSURE: 95 -5426.63 101.582 -98.5573 209.84 -5433.08 139.753 68.8505 153.26 -5761.71 ENERGY: 95 596.5392 662.3270 265.8535 9.6851 -23422.6580 887.2964 0.0000 0.0000 0.0000 -21000.9568 0.0000 -21000.9568 -21000.9568 0.0000 -5323.3800 -5540.4751 86856.0000 -5323.3800 -5540.4751 LINE MINIMIZER BRACKET: DX 2.37244e-05 2.63604e-06 DU -0.099037 0.000384697 DUDX -7847.51 -388.844 439.33 LINE MINIMIZER REDUCING GRADIENT FROM 258577 TO 258.577 PRESSURE: 96 -5251.99 43.7342 17.8266 43.7342 -5189.77 120.359 17.8266 120.359 -5463.25 GPRESSURE: 96 -5612.3 31.1319 -53.6565 127.713 -5596.74 154.204 103.265 157.737 -5836.84 ENERGY: 96 570.4738 669.3509 265.0899 9.3345 -23485.3145 891.9830 0.0000 0.0000 0.0000 -21079.0824 0.0000 -21079.0824 -21079.0824 0.0000 -5301.6689 -5681.9586 86856.0000 -5301.6689 -5681.9586 PRESSURE: 97 -5308.26 -24.148 51.7691 -24.148 -5249.83 116.03 51.7691 116.03 -5449.28 GPRESSURE: 97 -5799.26 -40.6709 -9.22302 44.1784 -5762.88 167.711 137.23 161.045 -5914.7 ENERGY: 97 562.9606 683.6122 264.4514 9.4279 -23548.0523 898.2216 0.0000 0.0000 0.0000 -21129.3786 0.0000 -21129.3786 -21129.3786 0.0000 -5335.7885 -5825.6124 86856.0000 -5335.7885 -5825.6124 PRESSURE: 98 -5584.57 -163.474 118.351 -163.474 -5545.59 104.068 118.351 104.068 -5585.23 GPRESSURE: 98 -6177 -188.545 78.1792 -127.553 -6102.01 191.88 203.577 164.188 -6078.77 ENERGY: 98 605.1437 733.6868 263.5997 11.0217 -23673.7631 915.4026 0.0000 0.0000 0.0000 -21144.9087 0.0000 -21144.9087 -21144.9087 0.0000 -5571.7963 -6119.2600 86856.0000 -5571.7963 -6119.2600 PRESSURE: 99 -6799.55 -460.838 249.899 -460.838 -6832.72 69.218 249.899 69.218 -6517.15 GPRESSURE: 99 -6945.56 -500.14 247.127 -490.68 -6802.28 230.493 328.712 158.371 -6438.47 ENERGY: 99 933.5982 919.3905 263.8851 20.2784 -23926.0051 969.2983 0.0000 0.0000 0.0000 -20819.5546 0.0000 -20819.5546 -20819.5546 0.0000 -6716.4738 -6728.7681 86856.0000 -6716.4738 -6728.7681 LDB: ============= START OF LOAD BALANCING ============== 4.90086 LDB: Largest compute 9 load 0.046548 is 5.1% of average load 0.906657 LDB: Average compute 0.015968 is 1.8% of average load 0.906657 LDB: TIME 4.90102 LOAD: AVG 0.906657 MAX 1.39778 PROXIES: TOTAL 24 MAXPE 7 MAXPATCH 3 None MEM: 267.297 MB LDB: TIME 4.9012 LOAD: AVG 0.906657 MAX 0.906776 PROXIES: TOTAL 24 MAXPE 7 MAXPATCH 3 TorusLB MEM: 267.297 MB LDB: ============== END OF LOAD BALANCING =============== 4.90188 LDB: =============== DONE WITH MIGRATION ================ 4.90313 LINE MINIMIZER BRACKET: DX 0.000711118 0.00142224 DU -15.5301 325.354 DUDX -101999 59282 403961 PRESSURE: 100 -5584.57 -163.474 118.351 -163.474 -5545.59 104.068 118.351 104.068 -5585.23 GPRESSURE: 100 -6177 -188.545 78.1791 -127.553 -6102.01 191.88 203.577 164.188 -6078.77 Info: Initial time: 4 CPUs 0.0346818 s/step 0.200705 days/ns 267.297 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100 605.1437 733.6868 263.5997 11.0217 -23673.7631 915.4026 0.0000 0.0000 0.0000 -21144.9086 0.0000 -21144.9086 -21144.9086 0.0000 -5571.7963 -6119.2600 86856.0000 -5571.7963 -6119.2600 REINITIALIZING VELOCITIES AT STEP 100 TO 310 KELVIN. TCL: Running for 2500 steps PRESSURE: 100 -3391.8 -118.583 163.544 -118.583 -3457.46 240.736 163.544 240.736 -3391.52 GPRESSURE: 100 -3448.04 -186.276 91.045 -110.856 -3363.57 137.289 193.572 124.827 -3334.27 ENERGY: 100 81.9360 262.9427 263.6823 10.9727 -21774.1928 893.5803 0.0000 0.0000 4500.6962 -15760.3825 308.0595 -20261.0787 -15770.7326 308.0595 -3413.5938 -3381.9607 86856.0000 -3413.5938 -3381.9607 LDB: ============= START OF LOAD BALANCING ============== 6.12795 LDB: Largest compute 72 load 0.065492 is 5.8% of average load 1.126339 LDB: Average compute 0.020405 is 1.8% of average load 1.126339 LDB: TIME 6.12815 LOAD: AVG 1.12634 MAX 1.22398 PROXIES: TOTAL 24 MAXPE 7 MAXPATCH 3 None MEM: 267.297 MB LDB: TIME 6.12826 LOAD: AVG 1.12634 MAX 1.22398 PROXIES: TOTAL 24 MAXPE 7 MAXPATCH 3 RefineTorusLB MEM: 267.297 MB LDB: TIME 6.12855 LOAD: AVG 1.12634 MAX 1.15358 PROXIES: TOTAL 24 MAXPE 7 MAXPATCH 3 RefineTorusLB MEM: 267.297 MB LDB: ============== END OF LOAD BALANCING =============== 6.12917 LDB: =============== DONE WITH MIGRATION ================ 6.12983 Info: Initial time: 4 CPUs 0.024292 s/step 0.140578 days/ns 267.297 MB memory LDB: ============= START OF LOAD BALANCING ============== 7.32394 LDB: Largest compute 72 load 0.070479 is 6.1% of average load 1.156099 LDB: Average compute 0.021073 is 1.8% of average load 1.156099 LDB: TIME 7.32414 LOAD: AVG 1.1561 MAX 1.19331 PROXIES: TOTAL 24 MAXPE 7 MAXPATCH 3 None MEM: 267.297 MB LDB: TIME 7.32424 LOAD: AVG 1.1561 MAX 1.19331 PROXIES: TOTAL 24 MAXPE 7 MAXPATCH 3 RefineTorusLB MEM: 267.297 MB LDB: TIME 7.32429 LOAD: AVG 1.1561 MAX 1.16827 PROXIES: TOTAL 24 MAXPE 7 MAXPATCH 3 RefineTorusLB MEM: 267.297 MB LDB: ============== END OF LOAD BALANCING =============== 7.32504 LDB: =============== DONE WITH MIGRATION ================ 7.32565 PRESSURE: 200 1113.11 382.47 -145.736 382.47 1220.97 -406.158 -145.736 -406.158 178.205 GPRESSURE: 200 1082.08 479.584 -125.054 277.311 1240.1 -432.667 -129.71 -405.342 296.898 PRESSAVG: 200 -198.121 14.2917 -0.955972 14.2917 273.387 133.974 -0.955972 133.974 -173.841 GPRESSAVG: 200 -196.101 6.1356 -0.323825 15.3166 266.483 145.769 -0.472965 121.3 -166.958 Info: Initial time: 4 CPUs 0.0240108 s/step 0.138951 days/ns 267.297 MB memory ENERGY: 200 180.0762 611.1799 330.9539 34.6879 -23159.7001 1769.1924 0.0000 0.0000 4472.0515 -15761.5583 306.0988 -20233.6098 -15752.1881 278.2129 837.4274 873.0251 77982.4593 -32.8584 -32.1920 Info: Initial time: 4 CPUs 0.0235865 s/step 0.136496 days/ns 267.297 MB memory OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 250 The last position output (seq=250) takes 0.028 seconds, 267.297 MB of memory in use PRESSURE: 300 202.04 101.436 31.0319 101.436 -284.644 461.911 31.0319 461.911 -201.42 GPRESSURE: 300 114.658 182.896 0.339354 -61.7874 -123.694 534.811 -122.91 314.961 -175.248 PRESSAVG: 300 -153.13 -156.433 -90.4725 -156.433 158.916 145.285 -90.4725 145.285 -106.803 GPRESSAVG: 300 -157.657 -152.524 -89.1304 -153.071 163.655 140.614 -91.0763 150.305 -106.132 Info: Benchmark time: 4 CPUs 0.0246831 s/step 0.142842 days/ns 267.297 MB memory ENERGY: 300 194.1121 567.0578 344.1504 39.6157 -23120.6562 1544.6467 0.0000 0.0000 4586.3994 -15844.6740 313.9256 -20431.0734 -15832.7957 309.1682 -94.6750 -61.4282 75434.5811 -33.6725 -33.3781 Info: Benchmark time: 4 CPUs 0.0243624 s/step 0.140986 days/ns 267.297 MB memory PRESSURE: 400 68.5953 21.391 -648.911 21.391 368.314 -221.278 -648.911 -221.278 107.32 GPRESSURE: 400 64.2781 157.863 -676.45 -130.944 263.539 -159.185 -680.492 -245.729 303.411 PRESSAVG: 400 -29.3612 102.548 66.5723 102.548 314.316 135.817 66.5723 135.817 -192.1 GPRESSAVG: 400 -26.7104 103.184 71.4925 104.309 308.962 131.882 60.1059 140.649 -193.459 Info: Benchmark time: 4 CPUs 0.0246422 s/step 0.142605 days/ns 267.297 MB memory ENERGY: 400 171.7212 603.7800 325.1415 38.3879 -23108.2182 1520.8723 0.0000 0.0000 4539.3497 -15908.9656 310.7052 -20448.3153 -15895.5462 314.1707 181.4098 210.4095 74204.3023 30.9517 29.5977 PRESSURE: 500 358.17 -79.0343 -213.147 -79.0343 -76.7007 804.688 -213.147 804.688 -663.172 GPRESSURE: 500 227.626 -126.306 -243.104 -41.5333 -37.1757 874.285 -143.625 624.042 -526.846 PRESSAVG: 500 211.115 3.25762 3.2436 3.25762 57.5787 291.135 3.2436 291.135 -220.852 GPRESSAVG: 500 209.834 0.0530323 -3.72897 9.55421 62.888 290.453 10.2261 280.585 -224.794 ENERGY: 500 228.3144 617.6010 328.6930 43.5091 -23272.9317 1494.9016 0.0000 0.0000 4600.3683 -15959.5444 314.8817 -20559.9127 -15941.4146 316.0564 -127.2341 -112.1319 72799.2618 15.9474 15.9758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 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 0.115 seconds, 267.297 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.039 seconds, 267.297 MB of memory in use PRESSURE: 600 -72.2406 359.176 -287.453 359.176 1708.32 783.732 -287.453 783.732 315.513 GPRESSURE: 600 62.9707 198.824 28.1531 484.905 1566.75 528.347 -165.373 597.731 380.199 PRESSAVG: 600 213.912 37.2856 44.4125 37.2856 57.4957 113.728 44.4125 113.728 -224.827 GPRESSAVG: 600 220.935 26.3992 47.511 44.0738 51.0245 108.338 45.9207 124.284 -227.572 ENERGY: 600 201.5832 608.3563 330.3534 38.4779 -23485.0692 1617.3809 0.0000 0.0000 4683.9683 -16004.9492 320.6039 -20688.9175 -15991.3821 315.7612 650.5298 669.9739 72056.6305 15.5268 14.7961 PRESSURE: 700 277.923 -241.312 -78.4387 -241.312 -691.348 212.59 -78.4387 212.59 257.123 GPRESSURE: 700 452.372 -498.467 -254.929 -84.181 -511.292 379.983 364.474 455.584 25.9952 PRESSAVG: 700 200.649 105.627 185.468 105.627 -14.6919 241.524 185.468 241.524 -72.4182 GPRESSAVG: 700 196.644 121.776 180.669 101.049 -12.5114 245.425 187.472 243.301 -69.8713 ENERGY: 700 217.3952 653.4758 318.5678 37.6920 -23327.7142 1472.6338 0.0000 0.0000 4579.2138 -16048.7358 313.4338 -20627.9496 -16031.1347 314.2530 -52.1007 -10.9751 71820.4386 37.8463 38.0871 WRITING COORDINATES TO DCD FILE AT STEP 750 The last position output (seq=750) takes 0.001 seconds, 267.297 MB of memory in use PRESSURE: 800 255.802 226.262 -300.895 226.262 -566.495 249.549 -300.895 249.549 422.981 GPRESSURE: 800 371.732 468.441 -351.626 276.879 -496.249 230.267 -325.531 196.432 354.949 PRESSAVG: 800 139.088 -154.386 49.3852 -154.386 -316.449 -38.1297 49.3852 -38.1297 18.3966 GPRESSAVG: 800 134.679 -167.091 46.9386 -157.307 -314.351 -42.2594 53.3947 -39.1798 21.1615 ENERGY: 800 224.1265 634.8531 335.7404 42.2959 -23573.2044 1546.5668 0.0000 0.0000 4682.1672 -16107.4544 320.4806 -20789.6216 -16090.7932 320.8067 37.4294 76.8110 70955.0749 -52.9882 -52.8371 PRESSURE: 900 342.828 -234.306 -142.492 -234.306 -128.525 -276.201 -142.492 -276.201 -1072.57 GPRESSURE: 900 73.412 -494.035 -62.1663 -51.4242 -170.388 -341.12 -203.667 -231.795 -696.066 PRESSAVG: 900 204.204 65.3667 87.803 65.3667 -13.9943 -100.268 87.803 -100.268 -187.536 GPRESSAVG: 900 208.636 63.762 100.224 79.0938 -16.5089 -100.085 73.5773 -106.923 -187.153 ENERGY: 900 196.9460 638.9067 313.1546 48.1697 -23633.3144 1562.1914 0.0000 0.0000 4713.5725 -16160.3735 322.6302 -20873.9460 -16140.0975 319.2985 -286.0879 -264.3473 70797.8118 0.8913 1.6579 PRESSURE: 1000 -101.56 29.706 101.843 29.706 -577.951 -77.6079 101.843 -77.6079 421.516 GPRESSURE: 1000 1.81072 112.817 -21.6089 -3.81054 -522.216 -97.9769 131.602 -228.074 320.663 PRESSAVG: 1000 238.345 143.153 -62.7621 143.153 3.60813 -2.67851 -62.7621 -2.67851 -176.562 GPRESSAVG: 1000 239.669 154.03 -71.3782 129.933 6.48373 12.3511 -57.1345 -5.76911 -178.248 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000 202.6325 662.4962 329.5233 33.3402 -23585.3917 1502.1695 0.0000 0.0000 4680.9415 -16174.2886 320.3967 -20855.2300 -16158.4390 318.9973 -85.9985 -66.5806 70315.8946 21.7969 22.6347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 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 0.114 seconds, 267.297 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.067 seconds, 267.297 MB of memory in use PRESSURE: 1100 502.905 -114.964 -428.765 -114.964 -879.143 390.84 -428.765 390.84 -279.526 GPRESSURE: 1100 519.245 144.932 -601.407 -137.389 -676.129 411.639 -223.631 345.692 -409.85 PRESSAVG: 1100 399.606 86.884 -125.464 86.884 -175.991 -74.8331 -125.464 -74.8331 -242.529 GPRESSAVG: 1100 395.394 92.0218 -119.365 80.1386 -170.323 -91.7123 -125.344 -66.6409 -243.305 ENERGY: 1100 213.2246 690.8250 313.5550 35.5213 -23516.6232 1430.0675 0.0000 0.0000 4653.6066 -16179.8231 318.5258 -20833.4297 -16162.2058 316.8209 -218.5882 -188.9113 70491.2191 -6.3048 -6.0781 PRESSURE: 1200 -1022.11 165.667 -111.364 165.667 -481.327 413.491 -111.364 413.491 496.04 GPRESSURE: 1200 -852.911 266.932 -298.085 -79.6379 -453.636 235.703 65.211 470.025 366.874 PRESSAVG: 1200 -258.314 186.73 -76.0784 186.73 134.188 30.9726 -76.0784 30.9726 109.16 GPRESSAVG: 1200 -255.315 174.242 -84.3032 192.938 129.313 31.894 -78.8228 22.1065 112.688 ENERGY: 1200 197.8145 671.3175 311.7091 36.4202 -23462.5252 1405.9466 0.0000 0.0000 4667.3815 -16171.9358 319.4686 -20839.3173 -16154.9539 318.2532 -335.7996 -313.2242 70027.5339 -4.9886 -4.4380 WRITING COORDINATES TO DCD FILE AT STEP 1250 The last position output (seq=1250) takes 0.001 seconds, 267.297 MB of memory in use PRESSURE: 1300 131.809 17.8855 -34.3986 17.8855 945.18 -143.277 -34.3986 -143.277 449.63 GPRESSURE: 1300 312.014 20.9677 210.11 10.4888 905.421 -284.077 -365.889 213.43 389.07 PRESSAVG: 1300 -124.725 54.8167 95.1862 54.8167 -10.5074 -69.269 95.1862 -69.269 97.4831 GPRESSAVG: 1300 -122.794 60.9699 97.2354 55.309 -11.5664 -72.7118 95.4066 -62.5323 98.0766 ENERGY: 1300 218.7405 670.5279 314.1289 46.5851 -23677.5110 1542.0615 0.0000 0.0000 4650.1489 -16235.3180 318.2891 -20885.4670 -16218.3184 319.9114 508.8731 535.5020 69556.4941 -12.5833 -12.0948 PRESSURE: 1400 -12.3883 474.782 -15.0473 474.782 -761.051 -331.383 -15.0473 -331.383 -61.2991 GPRESSURE: 1400 -88.6007 264.214 84.4503 513.219 -633.684 -278.671 248.995 -134.036 -1.21696 PRESSAVG: 1400 65.2454 187.674 -133.053 187.674 -374.425 40.5349 -133.053 40.5349 274.797 GPRESSAVG: 1400 61.859 186.252 -127.345 183.55 -369.81 51.774 -143.7 40.2623 273.561 ENERGY: 1400 215.7561 677.8179 315.9373 39.0441 -23528.8397 1361.4239 0.0000 0.0000 4670.8526 -16248.0078 319.7062 -20918.8604 -16229.7548 318.6730 -278.2460 -241.1672 69403.0553 -11.4608 -11.4635 PRESSURE: 1500 -105.872 215.46 177.856 215.46 -370.995 -21.8234 177.856 -21.8234 1074.5 GPRESSURE: 1500 48.7266 463.831 -10.6989 165.289 -461.063 113.536 42.9124 -429.204 1111.97 PRESSAVG: 1500 -41.185 -31.7857 -1.57885 -31.7857 -168.081 70.5181 -1.57885 70.5181 146.357 GPRESSAVG: 1500 -36.4124 -24.5605 -3.07623 -29.4131 -165.83 76.9254 0.670677 55.9521 141.508 ENERGY: 1500 215.7119 636.3842 327.4796 34.1976 -23678.5719 1513.4130 0.0000 0.0000 4715.3323 -16236.0532 322.7507 -20951.3855 -16216.6846 315.7388 199.2102 233.2118 69498.4817 -20.9697 -20.2450 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 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 0.052 seconds, 267.297 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1500) takes 0.040 seconds, 267.297 MB of memory in use PRESSURE: 1600 471.549 -389.174 -359.721 -389.174 -125.093 477.837 -359.721 477.837 451.014 GPRESSURE: 1600 427.624 -367.732 -790.307 -428.093 -86.3474 282.362 -82.7358 533.478 522.431 PRESSAVG: 1600 253.716 -148.769 11.7501 -148.769 -274.363 -23.9116 11.7501 -23.9116 7.30354 GPRESSAVG: 1600 245 -160.988 23.6907 -140.265 -278.329 -27.5084 10.3592 -5.00991 18.9434 ENERGY: 1600 223.3705 695.0056 312.9399 42.0924 -23567.5884 1429.9731 0.0000 0.0000 4620.7585 -16243.4483 316.2774 -20864.2068 -16224.7478 318.5743 265.8234 287.9026 69273.7403 -4.4477 -4.7952 PRESSURE: 1700 464.516 -233.736 -392.624 -233.736 -57.943 -38.5577 -392.624 -38.5577 -878.014 GPRESSURE: 1700 576.028 -242.849 -299.984 -100.341 -63.1786 -150.398 -519.906 103.503 -879.118 PRESSAVG: 1700 117.753 120.42 131.716 120.42 -4.16049 -177.525 131.716 -177.525 -12.7647 GPRESSAVG: 1700 117.644 127.91 123.148 112.748 -0.0420288 -179.075 140.58 -177.852 -17.7796 ENERGY: 1700 240.0484 695.8133 309.5091 43.4104 -23697.9960 1449.4871 0.0000 0.0000 4677.7294 -16281.9982 320.1769 -20959.7276 -16266.0154 319.0912 -157.1471 -122.0896 69236.6142 33.6091 33.2742 WRITING COORDINATES TO DCD FILE AT STEP 1750 The last position output (seq=1750) takes 0.000 seconds, 267.297 MB of memory in use PRESSURE: 1800 -14.4575 548.44 -112.87 548.44 -363.59 -278.859 -112.87 -278.859 -596.193 GPRESSURE: 1800 -32.0125 483.787 111.307 503.088 -319.964 -213.051 -58.8909 -239.429 -555.964 PRESSAVG: 1800 90.7012 -25.4865 -37.4941 -25.4865 -8.67127 -82.2386 -37.4941 -82.2386 29.7744 GPRESSAVG: 1800 90.9569 -17.65 -43.5812 -35.3165 -11.638 -86.5283 -28.0289 -72.818 30.3327 ENERGY: 1800 207.4735 684.0717 312.4490 43.1308 -23610.4157 1388.2806 0.0000 0.0000 4644.6471 -16330.3630 317.9125 -20975.0101 -16309.6429 318.2645 -324.7470 -302.6470 69426.1930 37.2681 36.5505 PRESSURE: 1900 -668.915 -402.458 68.1455 -402.458 202.755 -274.28 68.1455 -274.28 34.9738 GPRESSURE: 1900 -494.305 -244.298 158.429 -349.71 82.4716 -354.789 215.421 -261.75 96.8185 PRESSAVG: 1900 -26.6202 -33.7058 -47.9024 -33.7058 378.52 -135.291 -47.9024 -135.291 -270.792 GPRESSAVG: 1900 -27.626 -34.2959 -39.6172 -25.7822 383.295 -132.848 -53.0389 -144.636 -273.268 ENERGY: 1900 217.5451 697.9795 317.5160 46.3014 -23711.7026 1455.4766 0.0000 0.0000 4604.9920 -16371.8920 315.1982 -20976.8840 -16357.4656 317.5954 -143.7285 -105.0050 69156.0453 27.0361 27.4669 PRESSURE: 2000 -492.283 -44.2623 370.486 -44.2623 -577.339 399.6 370.486 399.6 -570.051 GPRESSURE: 2000 -411.381 268.178 750.905 -75.4769 -504.346 4.40972 215.268 495.498 -628.766 PRESSAVG: 2000 164.585 51.4262 227.178 51.4262 102.361 22.8473 227.178 22.8473 -283.572 GPRESSAVG: 2000 167.671 37.1096 223.6 60.1784 99.1948 32.2075 222.47 19.0182 -285.971 TIMING: 2000 CPU: 53.2516, 0.0267348/step Wall: 53.2516, 0.0267348/step, 0.00445581 hours remaining, 267.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2000 230.4316 705.2802 316.8218 44.0137 -23670.3498 1395.7638 0.0000 0.0000 4588.6258 -16389.4129 314.0780 -20978.0387 -16370.0176 315.5199 -546.5576 -514.8307 69403.2485 -5.5418 -6.3686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 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 0.052 seconds, 267.297 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.052 seconds, 267.297 MB of memory in use PRESSURE: 2100 979.528 243.581 26.4287 243.581 469.551 832.803 26.4287 832.803 529.82 GPRESSURE: 2100 920.208 225.253 99.3901 -10.6708 471.642 1007.58 -295.26 986.638 640.642 PRESSAVG: 2100 -123.093 96.1441 139.801 96.1441 346.582 252.907 139.801 252.907 -169.98 GPRESSAVG: 2100 -130.117 104.608 135.603 86.5107 348.451 236.684 142.123 255.328 -163.807 ENERGY: 2100 240.5386 695.5115 330.9787 43.2536 -23851.3357 1526.9880 0.0000 0.0000 4617.9819 -16396.0834 316.0874 -21014.0653 -16383.1673 318.2453 659.6330 677.4973 68933.2412 17.8365 18.1759 LDB: ============= START OF LOAD BALANCING ============== 58.7307 LDB: ============== END OF LOAD BALANCING =============== 58.7309 LDB: =============== DONE WITH MIGRATION ================ 58.7313 LDB: ============= START OF LOAD BALANCING ============== 60.1007 LDB: Largest compute 103 load 0.092377 is 7.0% of average load 1.320962 LDB: Average compute 0.024386 is 1.8% of average load 1.320962 LDB: TIME 60.101 LOAD: AVG 1.32096 MAX 1.36935 PROXIES: TOTAL 24 MAXPE 7 MAXPATCH 3 None MEM: 267.676 MB LDB: TIME 60.1011 LOAD: AVG 1.32096 MAX 1.36935 PROXIES: TOTAL 24 MAXPE 7 MAXPATCH 3 RefineTorusLB MEM: 267.676 MB LDB: TIME 60.1011 LOAD: AVG 1.32096 MAX 1.35815 PROXIES: TOTAL 24 MAXPE 7 MAXPATCH 3 RefineTorusLB MEM: 267.676 MB LDB: ============== END OF LOAD BALANCING =============== 60.1016 LDB: =============== DONE WITH MIGRATION ================ 60.1022 PRESSURE: 2200 886.21 72.6789 264.688 72.6789 -56.7392 344.302 264.688 344.302 -4.45575 GPRESSURE: 2200 831.863 73.9295 38.6639 60.8645 34.0009 546.579 176.623 264.202 40.1552 PRESSAVG: 2200 231.173 66.9435 142.8 66.9435 122.095 118.874 142.8 118.874 -395.856 GPRESSAVG: 2200 234.655 67.9954 138.142 68.2685 121.094 133.636 142.002 111.813 -399.074 ENERGY: 2200 214.5473 720.1965 311.5273 35.4158 -23786.2231 1512.7327 0.0000 0.0000 4567.6299 -16424.1737 312.6409 -20991.8036 -16408.1664 317.8690 275.0049 302.0064 68714.9126 -14.1960 -14.4417 WRITING COORDINATES TO DCD FILE AT STEP 2250 The last position output (seq=2250) takes 0.000 seconds, 268.516 MB of memory in use PRESSURE: 2300 -174.852 695.053 -308.15 695.053 403.862 -186.621 -308.15 -186.621 -91.6485 GPRESSURE: 2300 -404.209 447.422 -321.54 606.659 489.536 62.7951 -162.87 -217.766 161.177 PRESSAVG: 2300 162.966 -227.871 322.072 -227.871 278.104 97.8351 322.072 97.8351 -336.412 GPRESSAVG: 2300 159.266 -224.828 328.789 -230.888 276.98 92.6127 326.713 112.883 -333.417 ENERGY: 2300 238.7024 684.5854 311.8630 44.1652 -23878.6652 1538.2013 0.0000 0.0000 4591.4197 -16469.7281 314.2692 -21061.1478 -16450.7675 315.7040 45.7874 82.1677 68207.8773 34.8860 34.2764 PRESSURE: 2400 648.043 297.096 -312.146 297.096 -442.227 62.2771 -312.146 62.2771 -110.507 GPRESSURE: 2400 606.823 430.499 -151.006 457.288 -284.816 16.5806 -190.522 -124.551 -157.428 PRESSAVG: 2400 153.997 130.852 174.62 130.852 76.927 -90.9404 174.62 -90.9404 -165.305 GPRESSAVG: 2400 160.795 136.152 179.225 128.624 77.2258 -97.8639 173.951 -95.1729 -174.802 ENERGY: 2400 221.1318 694.8704 323.3897 35.4651 -23836.1728 1493.0598 0.0000 0.0000 4635.8204 -16432.4357 317.3083 -21068.2561 -16415.0757 312.4635 31.7697 54.8597 68696.9187 21.8728 21.0729 PRESSURE: 2500 105.948 -62.2845 -87.9897 -62.2845 380.096 -119.19 -87.9897 -119.19 513.807 GPRESSURE: 2500 148.285 80.084 -250.783 19.9855 568.345 -85.7555 64.4742 -52.1321 413.615 PRESSAVG: 2500 145.678 -92.5809 61.7004 -92.5809 120.37 171.558 61.7004 171.558 -167.723 GPRESSAVG: 2500 143.74 -98.0225 64.5697 -79.2357 117.71 175.422 55.1126 158.095 -165.767 ENERGY: 2500 223.1328 690.6504 306.4990 40.3315 -23936.0789 1623.9413 0.0000 0.0000 4624.6802 -16426.8436 316.5458 -21051.5238 -16409.9786 319.0140 333.2834 376.7485 68983.5045 32.7751 31.8943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 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 0.059 seconds, 268.516 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2500) takes 0.041 seconds, 268.516 MB of memory in use PRESSURE: 2600 577.014 -173.168 -400.684 -173.168 -247.75 16.1479 -400.684 16.1479 -600.146 GPRESSURE: 2600 371.709 -121.147 -274.79 -251.379 -127.14 124.519 -316.173 -118.724 -449.343 PRESSAVG: 2600 10.7542 75.5811 -172.421 75.5811 24.0899 -160.981 -172.421 -160.981 58.6723 GPRESSAVG: 2600 4.57021 77.1784 -184.475 66.3171 22.0895 -154.823 -162.563 -144.572 63.7332 ENERGY: 2600 228.8007 675.9747 297.3513 36.4692 -23736.5068 1455.9869 0.0000 0.0000 4627.8929 -16414.0312 316.7657 -21041.9241 -16393.3497 317.1373 -90.2939 -68.2579 69359.5872 31.1722 30.1310 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 2600 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 2600 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 2600 ========================================== WallClock: 566.553711 CPUTime: 559.849915 Memory: 38600 kB