LAMMPS (10 Oct 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Reading data file ... orthogonal box = (0 0 0) to (1322 1322 1322) 1 by 2 by 2 MPI processor grid reading atoms ... 58000 atoms scanning bonds ... 3 = max bonds/atom scanning angles ... 3 = max angles/atom reading bonds ... 57600 bonds reading angles ... 57200 angles Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 2 = max # of 1-2 neighbors 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 16 = max # of special neighbors Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0.2 0.5 special bond factors coul: 0 0 0 2 = max # of 1-2 neighbors 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 16 = max # of special neighbors 2000 atoms in group sh3 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 52 ghost atom cutoff = 52 binsize = 26, bins = 51 51 51 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard Setting up cg style minimization ... Unit style : real Current step : 0 Per MPI rank memory allocation (min/avg/max) = 19.22 | 19.35 | 19.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 282823.79 42522.925 325346.71 34.05569 2131 0 -762.63413 4394.2315 3631.5974 0.074102435 Loop time of 7.54198 on 4 procs for 2131 steps with 58000 atoms 96.6% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 325346.712783 3631.60534896 3631.59739123 Force two-norm initial, final = 194484 11.9399 Force max component initial, final = 81892.5 2.25094 Final line search alpha, max atom move = 0.225402 0.507365 Iterations, force evaluations = 2131 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48742 | 0.51793 | 0.55252 | 3.3 | 6.87 Bond | 1.935 | 2.0806 | 2.329 | 11.0 | 27.59 Neigh | 0.91713 | 0.91889 | 0.92081 | 0.1 | 12.18 Comm | 0.52373 | 0.78834 | 0.95591 | 19.8 | 10.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.236 | | | 42.91 Nlocal: 14500 ave 16391 max 13180 min Histogram: 1 1 0 0 0 1 0 0 0 1 Nghost: 3598.75 ave 4163 max 3157 min Histogram: 1 0 1 0 0 1 0 0 0 1 Neighs: 1440.25 ave 1685 max 1322 min Histogram: 2 0 1 0 0 0 0 0 0 1 Total # of neighbors = 5761 Ave neighs/atom = 0.0993276 Ave special neighs/atom = 5.91724 Neighbor list builds = 86 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 52 ghost atom cutoff = 52 binsize = 26, bins = 51 51 51 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard (2) fix bond/create, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 2131 Time step : 25 Per MPI rank memory allocation (min/avg/max) = 19.26 | 19.32 | 19.47 Mbytes Step E_bond TotEng Temp f_bondc[1] f_bondc[2] 2131 11.603684 3631.5974 0 0 0 10000 18103.01 103702.77 310.34538 0 50 20000 18029.493 103746.31 310.38238 0 58 30000 18036.495 103934.5 312.74961 0 62 40000 17879.702 102806.43 308.90296 0 70 50000 18004.378 103182.26 311.6047 0 74 60000 18116.192 102361.99 309.47034 0 75 70000 18088.212 102322.91 310.90822 0 76 80000 18123.951 102181.99 309.30455 0 78 90000 18098.087 102010.58 309.85968 0 84 100000 17929.107 102016.31 311.37948 0 87 110000 17910.144 101783.42 312.51596 0 93 120000 17961.419 101681.05 311.82336 0 98 130000 18025.603 101205.95 309.80011 0 103 140000 18058.804 101439.38 311.81637 0 112 150000 18180.308 101106.67 310.0748 0 116 160000 17988.366 101084.71 311.67072 0 122 170000 18025.427 100975.45 311.40727 0 122 180000 18046.641 100388.24 309.36227 0 125 190000 18213.336 100465.49 308.9099 0 130 200000 18155.973 100577.15 311.42042 0 137 210000 18090.842 100249.15 311.4 0 142 220000 17974.255 99641.161 308.46022 0 146 230000 17971.49 99893.344 309.87335 0 148 240000 18108.445 99722.478 311.02363 0 150 250000 18012.782 99050.579 309.66119 0 154 260000 18012.471 99488.921 311.51426 0 159 270000 18033.61 99581.347 310.90508 0 162 280000 18307.002 99839.997 311.46401 0 162 290000 18187.758 99194.027 310.74105 0 164 300000 18070.303 98978.593 309.66325 0 167 310000 17988.692 98648.452 310.01661 0 174 320000 18046.265 98406.201 309.52038 0 175 330000 18056.748 98272.828 309.61177 0 182 340000 18028.74 98308.847 308.99374 0 183 350000 18094.262 98590.967 311.38239 0 185 360000 18136.955 98087.979 309.24915 0 186 370000 18026.757 98411.567 311.50483 0 190 380000 18029.213 97948.546 310.66474 0 195 390000 18161.954 97850.641 309.55137 0 197 400000 18040.718 97554.358 309.75408 0 202 410000 18295.171 97753.355 308.32911 0 204 420000 18032.424 98102.617 311.6838 0 210 430000 18073.051 97646.423 310.25663 0 214 440000 17984.602 97508.445 310.63287 0 215 450000 17912.486 97114.41 309.57483 0 219 460000 17866.185 96641.092 308.31496 0 221 470000 18067.291 97460.5 311.61889 0 227 480000 17948.744 96913.992 310.90032 0 227 490000 18142.174 96869.656 309.7151 0 228 500000 17855.706 96875.163 311.86797 0 229 510000 18172.08 97007.908 311.96245 0 235 520000 18097.547 96983.004 311.19103 0 239 530000 18067.766 96464.678 309.75202 0 243 540000 17936.473 96631.815 310.43777 0 245 550000 18066.978 96357.268 309.00037 0 250 560000 17938.446 96077.444 309.2171 0 257 570000 17972.674 96306.061 310.2921 0 258 580000 18066.515 96026.665 310.30362 0 259 590000 17968.073 96125.941 309.13296 0 260 600000 18024.03 96059.13 309.41635 0 264 610000 18140.729 95785.032 309.21136 0 266 620000 17975.492 96064.338 309.63498 0 268 630000 18022.601 95769.04 309.37852 0 269 640000 18003.853 96180.345 311.42108 0 274 650000 18011.093 95560.109 310.03018 0 278 660000 17929.705 95547.699 310.78487 0 281 670000 18147.103 95376.555 308.92904 0 281 680000 17902.62 94849.735 308.51286 0 283 690000 17940.21 95102.544 310.25678 0 287 700000 18145.557 95570.385 310.37103 0 287 710000 18046.266 95385.6 311.27933 0 288 720000 18092.28 95031.755 309.63349 0 288 730000 17898.04 94842.262 309.99853 0 289 740000 17900.037 94605.043 310.22638 0 289 750000 17816.514 94588.188 310.02073 0 290 760000 17894.516 94554.911 310.13301 0 290 770000 18065.933 94840.264 312.29999 0 293 780000 17897.047 94605.393 310.94588 0 293 790000 17894.57 94346.162 309.95117 0 296 800000 18011.057 94319.984 309.27063 0 298 810000 17819.261 94155.109 309.02566 0 299 820000 17964.775 93872.238 308.90531 0 302 830000 17945.766 94255.087 310.30803 0 303 840000 18094.764 94199.464 311.20603 0 307 850000 17909.453 93917.408 310.36921 0 309 860000 17877.717 93669.369 309.97219 0 311 870000 18188.015 94170.743 309.72142 0 312 880000 18106.623 94029.883 310.44177 0 314 890000 18120.588 93720.122 310.21815 0 314 900000 18022.158 93517.017 308.95932 0 317 910000 18108.772 93353.197 309.98856 0 317 920000 17823.087 93602.047 311.73866 0 318 930000 18065.497 93166.38 308.4559 0 322 940000 18003.605 93599.516 311.74238 0 325 950000 18082.135 93210.811 310.01742 0 328 960000 17988.813 92864.232 309.6162 0 331 970000 17956.505 93027.866 311.06566 0 331 980000 18035.132 93225.591 310.38649 0 336 990000 17888.623 92732.775 309.67772 0 337 1000000 17953.261 92911.463 310.24396 0 338 1010000 17958.361 92517.838 310.69127 0 340 1020000 17967.593 92386.774 308.1012 0 341 1030000 18070.83 92268.397 308.03378 0 341 1040000 17704.787 92465.229 309.91681 0 342 1050000 18017.771 92478.72 310.26412 0 344 1060000 17994.805 92578.988 310.53507 0 346 1070000 17984.079 92708.235 310.61342 0 346 1080000 18063.37 92355.489 308.55973 0 349 1090000 18172.21 93037.64 310.86979 0 349 1100000 18204.892 92869.535 310.36711 0 352 1110000 18009.26 92404.57 310.95706 0 357 1120000 18014.434 91903.56 308.91316 0 358 1130000 18013.002 92408.591 311.46233 0 359 1140000 18067.79 92294.64 310.16591 0 359 1150000 18140.42 92347.22 310.69096 0 361 1160000 18017.502 91976.565 309.14858 0 363 1170000 17906.329 91968.703 310.0298 0 364 1180000 18051.177 92273.311 311.50876 0 367 1190000 18119.587 91565.64 309.35903 0 367 1200000 18200.718 91695.001 310.53652 0 368 1210000 18025.685 91557.635 310.82076 0 370 1220000 18108.826 91737.708 309.66841 0 371 1230000 18108.129 91961.826 311.03079 0 373 1240000 18095.073 91993.07 310.09674 0 374 1250000 18173.187 91407.451 310.41022 0 374 1260000 17900.867 91553.102 310.54934 0 375 1270000 17939.244 91113.746 308.91325 0 376 1280000 18006.606 91341.284 308.94921 0 376 1290000 18054.215 91406.156 309.29703 0 377 1300000 17998.481 90963.972 309.71137 0 377 1310000 17974.343 90995.234 309.99622 0 380 1320000 18197.8 91150.546 310.76363 0 381 1330000 18124.903 91600.146 311.41075 0 383 1340000 17967.868 90900.469 309.97812 0 384 1350000 18052.317 91077.494 309.71181 0 384 1360000 17994.726 91208.461 311.32766 0 384 1370000 17937.722 90934.227 309.48462 0 386 1380000 17979.002 90842.667 310.85003 0 386 1390000 17970.074 90691.59 309.85295 0 386 1400000 18072.767 91082.568 311.36251 0 387 1410000 17827.852 90529.669 310.91058 0 388 1420000 18205.982 90809.211 311.11401 0 389 1430000 18001.029 90315.444 310.45215 0 390 1440000 18085.035 90588.593 311.05246 0 390 1450000 17714.733 90134.79 310.79557 0 392 1460000 18076.516 90364.125 310.257 0 393 1470000 18085.986 90678.348 310.75432 0 393 1480000 17914.559 89849.269 309.45275 0 394 1490000 18198.909 90778.772 311.50069 0 397 1500000 18038.638 90341.171 310.7167 0 397 1510000 17746.915 89684.498 309.25034 0 401 1520000 18109.428 90149.147 309.39525 0 403 1530000 17920.306 89800.972 310.12757 0 404 1540000 17916.878 89675.726 308.14989 0 405 1550000 17925.524 89636.249 309.63284 0 407 1560000 17953.066 89965.174 310.41078 0 409 1570000 18067.727 90188.904 311.21841 0 409 1580000 18001.478 90170.986 310.87527 0 412 1590000 18181.708 89893.456 310.17693 0 412 1600000 18046.002 90125.114 312.04749 0 413 1610000 18125.512 89773.928 309.58723 0 415 1620000 17940.217 89895.185 310.36757 0 418 1630000 17906.536 89699.987 308.95279 0 418 1640000 18119.044 89739.689 311.19399 0 419 1650000 18238.652 89745.477 308.79263 0 419 1660000 18133.497 89554.73 310.2106 0 422 1670000 18043.372 89592.228 311.10292 0 423 1680000 18013.549 89664.869 310.56648 0 423 1690000 18056.548 89571.096 309.8441 0 425 1700000 18090.524 89238.721 309.07497 0 426 1710000 17865.245 88904.524 308.60384 0 428 1720000 17965.976 89361.195 310.30571 0 429 1730000 18098.889 89006.087 309.04009 0 430 1740000 18027.726 88745.953 309.16852 0 430 1750000 17888.023 89043.744 311.25944 0 433 1760000 17991.322 88844.697 307.96977 0 433 1770000 18012.518 88977.995 310.05808 0 434 1780000 18117.856 89349.072 310.35909 0 435 1790000 17941.407 88655.456 310.16201 0 435 1800000 17945.913 88497.502 310.31184 0 435 1810000 18142.155 88831.505 310.44671 0 437 1820000 18082.259 88926.803 310.98766 0 437 1830000 18242.881 88823.112 309.20325 0 437 1840000 18031.436 88683.723 310.41715 0 439 1850000 17787.174 87977.162 310.69024 0 439 1860000 17863.426 88798.287 312.57323 0 440 1870000 17949.658 88336.915 309.60779 0 441 1880000 18055.029 88776.572 311.99298 0 441 1890000 17917.972 87860.11 308.40565 0 441 1900000 18041.924 88465.946 310.04318 0 443 1910000 17954.041 88685.159 312.86321 0 445 1920000 17855.941 88599.503 311.67872 0 445 1930000 18165.684 88542.671 310.84607 0 445 1940000 17920.106 88207.337 309.52041 0 446 1950000 17985.175 88501.327 310.83364 0 446 1960000 18070.957 87902.214 309.54201 0 446 1970000 18111.472 88282.498 310.80911 0 447 1980000 17995.652 87867.834 309.20321 0 447 1990000 18021.266 88567.81 311.27846 0 448 2000000 18087.819 88396.182 311.60769 0 448 2010000 18119.55 88522.957 311.53396 0 449 2020000 18099.128 88181.097 309.91474 0 450 2030000 18010.432 88168.738 309.3324 0 451 2040000 17974.587 88226.297 309.91707 0 452 2050000 18046.449 88285.317 311.0552 0 453 2060000 17920.889 87643.147 309.32568 0 453 2070000 17946.556 88087.125 309.71253 0 453 2080000 17796.539 88474.679 312.43595 0 454 2090000 18086.692 87744.835 310.74956 0 456 2100000 18209.288 87667.402 308.75071 0 457 2110000 17895.454 87493.211 310.89377 0 457 2120000 18061.203 87681.662 310.25503 0 459 2130000 18226.779 88232.42 311.57346 0 460 2140000 18022.141 87261.335 308.82039 0 461 2150000 18181.188 88163.482 310.51538 0 461 2160000 17948.692 87942.364 311.14089 0 461 2170000 18027.446 87680.319 309.7563 0 461 2180000 18000.232 87417.221 310.41556 0 462 2190000 18121.509 87433.331 308.99745 0 463 2200000 18143.829 87458.44 309.09963 0 463 2210000 17917.418 87345.397 309.89251 0 464 2220000 17832.493 87212.688 309.97443 0 464 2230000 18078.891 87352.976 311.24326 0 465 2240000 17946.82 87245.747 308.63703 0 465 2250000 17863.319 87178.479 310.84715 0 466 2260000 17959.496 87048.2 310.21604 0 466 2270000 18115.467 87272.52 309.12222 0 467 2280000 17961.632 87235.41 310.0328 0 467 2290000 18001.277 86719.179 310.4901 0 468 2300000 18003.828 86803.086 308.98995 0 468 2310000 17952.722 87110.312 310.67505 0 469 2320000 17935.261 87204.112 311.66967 0 469 2330000 18296.475 87071.404 309.9959 0 469 2340000 18092.687 86796.946 307.88919 0 469 2350000 18125.343 87049.053 309.31505 0 471 2360000 18104.834 86752.839 309.54137 0 472 2370000 18058.992 87119.379 309.90362 0 474 2380000 17960.135 86430.691 309.4414 0 474 2390000 18013.7 87072.446 310.08446 0 475 2400000 17902.06 86916.175 310.21408 0 475 2410000 17941.243 86531.248 307.9559 0 475 2420000 17827.615 86606.28 309.64075 0 475 2430000 18193.221 86320.981 309.0643 0 476 2440000 17972.202 86384.529 309.37113 0 476 2450000 17945.58 86962.528 311.24695 0 476 2460000 17967.479 86413.778 308.93677 0 476 2470000 17838.897 86332.655 309.79407 0 476 2480000 17938.713 86527.178 310.79643 0 477 2490000 17870.05 86405.483 309.74872 0 478 2500000 18084.564 86282.001 309.24067 0 478 2510000 17848.032 86541.201 310.43777 0 479 2520000 17915.448 85824.424 307.66285 0 479 2530000 17972.078 86409.568 309.98704 0 481 2540000 17732.904 86356.442 309.84298 0 481 2550000 17970.405 86504.294 309.86264 0 481 2560000 17927.156 86731.499 310.77962 0 481 2570000 18032.933 86275.696 309.87052 0 482 2580000 17909.625 86225.195 310.68913 0 483 2590000 17906.541 86694.456 312.50715 0 483 2600000 18066.815 86174.505 310.60025 0 484 2610000 18089.216 86229.382 310.17555 0 484 2620000 17865.672 86334.405 310.06568 0 484 2630000 17848.894 86156.636 310.27191 0 485 2640000 17958.251 85914.415 308.04007 0 485 2650000 18174.193 86292.109 310.47689 0 486 2660000 18097.918 86225.839 310.14773 0 486 2670000 17844.92 86070.517 310.55539 0 487 2680000 17951.786 85927.83 309.30761 0 487 2690000 18005.359 86036.914 310.78005 0 487 2700000 18035.609 85780.5 309.21222 0 488 2710000 18038.747 86033.149 310.40572 0 490 2720000 18058.456 85818.634 310.04051 0 490 2730000 17991.445 85709.031 308.80332 0 492 2740000 18091.617 86259.81 310.66473 0 493 2750000 17840.105 85961.785 309.71437 0 494 2760000 17963.52 86161.472 311.14346 0 494 2770000 18009.621 85869.684 310.60395 0 495 2780000 17702.232 85244.072 310.37789 0 496 2790000 17784.378 84980.045 309.33343 0 496 2800000 17867.475 85437.513 310.75481 0 497 2810000 17878.542 85151.151 309.44188 0 497 2820000 17761.405 85406.056 310.64283 0 499 2830000 18018.198 85302.677 309.55382 0 499 2840000 17816.781 85522.35 310.82567 0 500 2850000 17849.013 85457.511 310.78507 0 501 2860000 18134.236 86205.154 310.87097 0 503 2870000 17992.809 86092.737 309.88854 0 504 2880000 18022.228 85700.74 311.88783 0 504 2890000 17917.823 85402.374 309.54755 0 504 2900000 17955.468 85627.809 311.78515 0 506 2910000 18051.613 85812.662 310.50076 0 506 2920000 17964.898 85527.809 310.59563 0 506 2930000 18057.547 85752.562 310.31687 0 506 2940000 17957.155 85940.977 310.56875 0 507 2950000 18130.553 85867.151 310.56713 0 508 2960000 18074.929 85165.312 308.71564 0 508 2970000 17970.897 85468.384 310.20952 0 508 2980000 18034.228 85289.103 309.62198 0 508 2990000 17967.087 85342.782 308.83675 0 509 3000000 18123.337 85054.679 309.37597 0 509 3010000 18106.942 85539.587 312.0568 0 509 3020000 17891.111 84927.055 308.74984 0 509 3030000 17911.167 85034.692 309.1121 0 509 3040000 17922.111 85188.755 308.81373 0 509 3050000 18025.588 85341.049 310.18495 0 509 3060000 17888.877 85263.314 311.32987 0 509 3070000 18081.084 84920.648 309.18675 0 511 3080000 17851.569 84824.892 310.06872 0 511 3090000 18055.206 84584.371 309.42062 0 512 3100000 18007.362 85436.972 310.31954 0 513 3110000 17909.21 84216.898 307.92045 0 515 3120000 18055.858 85079.612 310.25724 0 515 3130000 18137.618 85557.51 312.28991 0 517 3140000 18111.132 84587.241 307.92571 0 517 3150000 17901.854 84778.231 310.62271 0 519 3160000 17915.755 84765.9 310.97578 0 519 3170000 18072.702 84942.197 310.81811 0 519 3180000 17970.98 84973.102 309.2636 0 520 3190000 18077.645 84754.516 311.22164 0 520 3200000 17961.219 84453.993 309.58727 0 520 3210000 17751.032 84006.382 308.69058 0 520 3220000 17793.821 84800.455 312.82083 0 521 3230000 18147.869 85058.562 310.35749 0 522 3240000 17940.313 83849.836 307.79328 0 523 3250000 18003.445 84358.283 310.74121 0 523 3260000 18080.064 84953.18 309.06139 0 523 3270000 17911.294 84125.378 307.69744 0 524 3280000 17916.507 84475.779 310.66533 0 524 3290000 17907.62 84662.651 311.55387 0 525 3300000 18009.369 84888.034 311.15135 0 525 3310000 17920.749 84736.854 310.59839 0 526 3320000 17934.443 84650.959 312.00412 0 527 3330000 18040.107 85052.035 311.74807 0 527 3340000 18071.785 84698.62 310.22268 0 527 3350000 18199.11 84571.187 308.19663 0 527 3360000 18061.993 84728.61 311.49775 0 527 3370000 18107.032 84638.59 310.15281 0 527 3380000 18064.06 84279.643 309.42999 0 527 3390000 18025.611 84320.706 310.30397 0 528 3400000 17964.246 84293.766 310.58716 0 528 3410000 18009.435 84436.049 309.67842 0 529 3420000 18060.983 84263.743 311.00275 0 529 3430000 18029.296 84802.973 311.25195 0 529 3440000 17971.051 83983.491 308.2462 0 529 3450000 17803.243 83698.431 308.67199 0 530 3460000 18057.815 84194.815 309.85808 0 530 3470000 17962.922 84315.485 310.11304 0 530 3480000 18077.051 84205.554 309.42087 0 530 3490000 18004.732 83821.175 311.2245 0 530 3500000 18038.791 83834.455 308.66403 0 531 3510000 17998.116 83859.493 308.34608 0 531 3520000 18016.803 84255.096 311.52549 0 531 3530000 18008.032 83585.654 308.95498 0 531 3540000 18010.976 84085.266 310.26495 0 531 3550000 17901.357 83276.125 308.58661 0 532 3560000 17960.682 84092.551 309.62392 0 532 3570000 17965.355 84249.489 310.2776 0 533 3580000 18100.323 84055.968 309.702 0 536 3590000 18020.527 84099.167 309.25734 0 537 3600000 18039.678 84231.518 311.4783 0 537 3610000 17900.611 83959.896 309.40747 0 537 3620000 18139.092 83503.517 307.86838 0 537 3630000 17953.912 83775.206 311.26925 0 537 3640000 17778.255 83768.912 310.81185 0 537 3650000 17899.768 83634.109 309.80328 0 539 3660000 17974.359 83513.138 308.78769 0 540 3670000 18190.946 83829.127 309.02039 0 541 3680000 17964.339 83389.405 307.91856 0 541 3690000 18192.894 83601.686 308.62954 0 541 3700000 18105.9 83739.17 309.53579 0 542 3710000 18116.554 83400.729 308.64329 0 542 3720000 17947.924 82891.778 308.70325 0 543 3730000 17853.162 83382.73 310.25712 0 544 3740000 18028.777 83693.671 312.40187 0 544 3750000 17773.15 83374.455 309.95887 0 544 3760000 17763.982 83360.366 309.71416 0 544 3770000 17681.791 83232.86 311.04067 0 544 3780000 18148.475 83819.584 310.47573 0 545 3790000 17927.342 83621.599 311.08698 0 546 3800000 17956.395 83547.757 311.47418 0 546 3810000 17965.376 83340.905 311.65338 0 546 3820000 18132.753 83152.055 309.58483 0 547 3830000 18056.713 83508.081 310.69394 0 547 3840000 17940.941 83054.64 309.29863 0 548 3850000 18140.03 83314.891 310.06304 0 549 3860000 17704.169 83182.014 311.38332 0 550 3870000 18137.948 83369.344 310.28641 0 553 3880000 18063.323 83269.644 310.56834 0 553 3890000 17880.584 83197.248 309.82592 0 553 3900000 17790.217 82804.806 310.92823 0 554 3910000 18038.09 83233.904 309.90444 0 554 3920000 18016.155 83420.551 310.52439 0 555 3930000 17851.679 82532.9 308.96634 0 555 3940000 17828.919 82849.87 309.3586 0 555 3950000 17958.605 82984.027 309.7234 0 555 3960000 17970.918 83356.691 310.81327 0 555 3970000 18063.293 82933.782 310.15663 0 555 3980000 17948.32 82910.278 310.5775 0 555 3990000 17912.628 82303.116 309.23274 0 555 4000000 18015.549 82513.763 309.06348 0 557 4010000 17996.743 82925.598 310.24663 0 558 4020000 17957.686 82673.322 308.63907 0 559 4030000 17925.392 83217.667 311.87756 0 559 4040000 18026.408 82386.874 308.90163 0 560 4050000 17924.247 82796.497 310.91511 0 560 4060000 18188.146 83181.929 311.04357 0 561 4070000 18055.061 82933.136 311.36812 0 561 4080000 17978.87 82583.782 310.05414 0 562 4090000 17945.12 82071.731 307.3804 0 562 4100000 18133.627 82507.469 309.5999 0 562 4110000 18049.713 82726.865 309.48573 0 562 4120000 18014.765 82340.869 309.50497 0 562 4130000 17926.75 82852.43 311.54575 0 564 4140000 17931.738 82158.624 308.4614 0 564 4150000 17829.584 82392.221 310.84477 0 564 4160000 18041.848 82542.738 310.68962 0 564 4170000 17907.883 82039.258 308.35562 0 565 4180000 17987.543 82504.651 310.93693 0 565 4190000 17964.386 82556.365 311.12801 0 566 4200000 17993.151 82704.744 310.51708 0 567 4210000 18084.86 82662.661 309.70852 0 567 4220000 17990.325 82493.713 310.22308 0 567 4230000 17822.792 82074.489 309.27983 0 569 4240000 18126.162 82462.229 310.49431 0 570 4250000 17839.246 82399.55 311.42524 0 570 4260000 17871.272 82321.557 309.67656 0 570 4270000 17954.219 82064.491 309.1353 0 570 4280000 18033.334 82269.273 309.31826 0 572 4290000 17800.485 81773.412 308.97195 0 573 4300000 17814.456 82318.39 309.94882 0 573 4310000 18137.633 82228.992 309.87807 0 573 4320000 17904.296 82281.694 311.26908 0 574 4330000 17883.619 82098.413 310.24049 0 574 4340000 17855.741 81748.827 309.09275 0 574 4350000 18062.856 82129.734 310.03061 0 574 4360000 18016.411 82296.651 310.08508 0 574 4370000 18005.3 82745.807 310.96298 0 575 4380000 17943.262 81965.896 309.05886 0 575 4390000 18054.241 81953.043 309.49841 0 575 4400000 17769.018 81883.326 310.52146 0 575 4410000 17970.354 82406.488 310.06272 0 575 4420000 17991.147 81712.789 309.23274 0 576 4430000 18063.538 81800.881 308.14774 0 576 4440000 17967.597 82149.849 311.35599 0 577 4450000 17979.362 81878.395 308.49556 0 579 4460000 18010.7 82051.875 309.66061 0 579 4470000 17843.809 82139.525 311.38886 0 579 4480000 18123.679 82010.909 309.74851 0 579 4490000 17904.229 82003.645 310.95015 0 579 4500000 17996.318 82135.986 310.13664 0 579 4510000 18178.606 81787.326 307.37201 0 579 4520000 17961.556 81756.139 308.71544 0 579 4530000 18018.163 81795.354 309.56173 0 579 4540000 18320.95 82089.293 310.52325 0 579 4550000 17837.112 82131.092 311.87079 0 580 4560000 18007.415 81741.782 310.44667 0 580 4570000 18042.372 81771.231 308.46954 0 580 4580000 18151.418 82210.994 310.80505 0 580 4590000 18033.618 81762.131 307.93475 0 580 4600000 17977.838 82136.613 310.54574 0 580 4610000 17951.052 81803.277 309.87375 0 580 4620000 17989.93 81931.379 309.44904 0 580 4630000 17890.453 81788.152 310.5021 0 580 4640000 17790.671 81770.32 311.0306 0 580 4650000 18023.46 81501.249 309.04303 0 580 4660000 17908.617 81621.341 309.63346 0 581 4670000 17488.739 81361.088 309.67095 0 582 4680000 18253.164 82092.875 310.75597 0 583 4690000 17930.451 81794.48 310.1752 0 583 4700000 18030.834 81567.944 310.50596 0 584 4710000 17813.602 81187.096 310.29754 0 585 4720000 17851.474 81505.377 310.48243 0 585 4730000 18047.978 81200.376 309.58836 0 585 4740000 17930.042 81427.078 310.32958 0 585 4750000 18028.046 81371.77 308.93955 0 585 4760000 17970.52 81269.492 310.01522 0 585 4770000 18151.866 81715.525 310.90477 0 585 4780000 17810.788 81209.356 309.06215 0 585 4790000 18174.208 81872.177 310.84683 0 585 4800000 17870.281 81049.008 310.34263 0 585 4810000 17917.177 81842.497 311.09027 0 586 4820000 18186.722 81758.146 311.08827 0 586 4830000 17813.661 81774.935 311.88097 0 586 4840000 17897.15 81076.098 308.47361 0 586 4850000 17927.168 81207.792 309.45288 0 586 4860000 17859.69 81530.078 310.69443 0 586 4870000 18078.023 81255.185 308.75372 0 586 4880000 18060.118 81261.855 309.89162 0 586 4890000 18011.078 81187.874 310.64978 0 586 4900000 18090.484 81271.525 310.19653 0 586 4910000 17837.463 81443.294 309.68914 0 586 4920000 17978.948 81532.254 309.56668 0 587 4930000 18020.378 81920.925 310.42758 0 588 4940000 17830.339 81177.367 309.27845 0 589 4950000 18051.107 81304.221 310.75834 0 590 4960000 17853.917 81353.685 310.10719 0 591 4970000 17929.782 81108.554 309.73474 0 592 4980000 17953.642 81357.482 309.77574 0 592 4990000 18096.472 80915.232 308.14161 0 592 5000000 17802.297 80452.017 309.08577 0 592 5002131 17829.428 81120.475 309.2107 0 592 Loop time of 20987.3 on 4 procs for 5000000 steps with 58000 atoms Performance: 514.598 ns/day, 0.047 hours/ns, 238.240 timesteps/s 97.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3956.3 | 4168.7 | 4579.9 | 381.4 | 19.86 Bond | 3160.3 | 3411.9 | 3806.5 | 442.7 | 16.26 Neigh | 6394.8 | 6400.8 | 6408.6 | 6.4 | 30.50 Comm | 993.66 | 2334.3 | 3231.9 |1754.0 | 11.12 Output | 2.5094 | 2.5828 | 2.6589 | 3.3 | 0.01 Modify | 3945.2 | 4406.5 | 4990.2 | 621.6 | 21.00 Other | | 262.6 | | | 1.25 Nlocal: 14500 ave 16629 max 13319 min Histogram: 2 0 0 1 0 0 0 0 0 1 Nghost: 3733 ave 4108 max 3287 min Histogram: 1 0 1 0 0 0 0 0 0 2 Neighs: 78185.5 ave 87764 max 71816 min Histogram: 2 0 0 0 0 1 0 0 0 1 Total # of neighbors = 312742 Ave neighs/atom = 5.3921 Ave special neighs/atom = 5.91724 Neighbor list builds = 500000 Dangerous builds = 498693 System init for write_data ... Total wall time: 5:49:55