LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Reading data file ... triclinic box = (0 0 0) to (144.03967 217.27295 44.348595) with tilt (0 -0.4275127 0) 1 by 2 by 1 MPI processor grid reading atoms ... 92160 atoms reading velocities ... 92160 velocities read_data CPU = 0.301 seconds Changing box ... triclinic box = (0 0 0) to (144.03967 217.27295 44.348595) with tilt (0 -0.4275127 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_601539325066_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 36 54 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 46.5 | 46.5 | 46.5 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 92160 0 935.17284 -531675.86 0 -531675.86 1387930.3 1124.6105 755.68673 925.22132 215.6512 0.57165968 2.3689674 1 92160 0 923.7579 -531676.77 0 -531676.77 1387930.3 1115.5414 743.84744 911.8849 216.6334 0.57217742 2.2768711 2 92160 0 923.0088 -531677.44 0 -531677.44 1387930.3 1113.6721 740.65978 914.69448 217.56334 0.45882776 2.7654032 3 92160 0 930.82783 -531678.24 0 -531678.24 1387930.3 1125.0805 745.38313 922.0199 220.12554 0.10793288 3.6669048 4 92160 0 936.23957 -531678.85 0 -531678.85 1387930.3 1135.1913 746.84275 926.68468 222.18693 -0.0630659 4.1349166 5 92160 0 938.33562 -531679.09 0 -531679.09 1387930.3 1138.776 745.99331 930.23755 222.73834 -0.091448963 4.4579215 6 92160 0 933.77949 -531679.29 0 -531679.29 1387930.3 1135.1712 739.77488 926.39244 222.46546 -0.03198068 4.6254966 7 92160 0 928.15334 -531679.48 0 -531679.48 1387930.3 1134.313 730.54797 919.59908 222.65867 0.082863039 4.9908261 8 92160 0 921.30021 -531680.07 0 -531680.07 1387930.3 1141.273 708.57792 914.04971 221.9741 0.51484371 6.5481068 9 92160 0 917.4672 -531680.59 0 -531680.59 1387930.3 1153.7834 690.98029 907.63792 223.01932 0.99466156 7.8444938 10 92160 0 917.06822 -531680.92 0 -531680.92 1387930.3 1161.482 684.84783 904.87479 223.74063 1.3644946 8.403067 11 92160 0 924.8924 -531681.34 0 -531681.34 1387930.3 1183.6658 679.56888 911.44256 224.01492 2.1424669 9.569984 12 92160 0 928.41139 -531681.47 0 -531681.47 1387930.3 1195.0558 677.37647 912.80191 224.67513 2.4907692 10.16252 13 92160 0 925.3995 -531681.75 0 -531681.75 1387930.3 1194.4843 673.69654 908.01771 225.44559 2.5988342 10.281221 14 92160 0 920.11292 -531681.94 0 -531681.94 1387930.3 1193.9967 664.37227 901.96976 226.76804 2.8089749 10.396501 15 92160 0 918.20772 -531682.04 0 -531682.04 1387930.3 1195.311 659.13959 900.17259 227.23187 2.976421 10.468434 16 92160 0 916.86 -531682.17 0 -531682.17 1387930.3 1199.7656 652.51506 898.29933 227.85759 3.2450095 10.543 17 92160 0 914.85532 -531682.33 0 -531682.33 1387930.3 1208.2713 642.87778 893.4169 229.58498 3.6556166 10.646072 18 92160 0 914.21977 -531682.65 0 -531682.65 1387930.3 1230.0928 624.2072 888.35937 234.79505 4.2114805 10.630515 19 92160 0 914.6705 -531682.86 0 -531682.86 1387930.3 1234.9705 619.64525 889.39571 236.32136 4.2960309 10.580672 20 92160 0 914.37631 -531683.02 0 -531683.02 1387930.3 1239.7074 615.62913 887.79243 238.38499 4.4004153 10.558616 21 92160 0 913.70032 -531683.08 0 -531683.08 1387930.3 1241.3435 614.05926 885.69824 239.02672 4.4354637 10.564708 22 92160 0 915.31614 -531683.16 0 -531683.16 1387930.3 1247.7052 611.75466 886.48857 239.58751 4.5141777 10.548355 23 92160 0 917.15357 -531683.25 0 -531683.25 1387930.3 1253.1872 610.06888 888.20466 240.13034 4.576865 10.52777 24 92160 0 916.95565 -531683.34 0 -531683.34 1387930.3 1258.0497 606.23366 886.58356 241.52681 4.6566208 10.524798 25 92160 0 917.29628 -531683.42 0 -531683.42 1387930.3 1266.4127 599.98012 885.49606 243.45581 4.7568688 10.4959 26 92160 0 918.8409 -531683.55 0 -531683.55 1387930.3 1281.2346 590.87844 884.40962 246.65308 4.9173627 10.42115 27 92160 0 919.56232 -531683.69 0 -531683.69 1387930.3 1287.0889 587.09277 884.50528 247.7701 4.9647129 10.399332 28 92160 0 920.25142 -531683.76 0 -531683.76 1387930.3 1291.062 584.46516 885.22709 248.32185 5.0056999 10.3687 29 92160 0 920.18141 -531683.81 0 -531683.81 1387930.3 1296.3569 580.439 883.74831 249.61529 5.0515399 10.35181 30 92160 0 920.57856 -531683.88 0 -531683.88 1387930.3 1303.3893 575.73676 882.6096 251.47313 5.1126334 10.311151 31 92160 0 921.28346 -531683.95 0 -531683.95 1387930.3 1305.817 574.31242 883.72092 252.04645 5.1283083 10.297739 32 92160 0 921.67119 -531683.98 0 -531683.98 1387930.3 1308.2517 572.88846 883.87344 252.6358 5.1491821 10.289885 33 92160 0 920.99344 -531684.01 0 -531684.01 1387930.3 1309.1178 571.27078 882.59176 253.00598 5.1498398 10.283476 34 92160 0 920.76174 -531684.03 0 -531684.03 1387930.3 1310.3706 569.82597 882.08869 253.23848 5.1485539 10.282162 35 92160 0 921.00511 -531684.05 0 -531684.05 1387930.3 1311.508 569.07828 882.4291 253.44256 5.1502661 10.272629 36 92160 0 921.18155 -531684.07 0 -531684.07 1387930.3 1313.3999 567.57526 882.56948 253.83006 5.1498298 10.260975 37 92160 0 920.45697 -531684.15 0 -531684.15 1387930.3 1320.9852 560.58436 879.80133 255.86711 5.1775556 10.232656 38 92160 0 923.25908 -531684.32 0 -531684.32 1387930.3 1358.8535 534.83215 876.09154 265.6517 5.1530318 9.9954429 39 92160 0 929.91933 -531684.5 0 -531684.5 1387930.3 1398.0656 512.20357 879.48878 277.27631 4.9895898 9.6799427 40 92160 0 928.78315 -531684.64 0 -531684.64 1387930.3 1399.4402 508.93551 877.97375 277.73233 5.1086329 9.7552906 41 92160 0 928.64215 -531684.71 0 -531684.71 1387930.3 1400.0223 508.05337 877.85075 277.4573 5.1741076 9.8055221 42 92160 0 928.74556 -531684.74 0 -531684.74 1387930.3 1400.6338 507.6279 877.97499 277.19943 5.2486326 9.8562389 43 92160 0 929.0196 -531684.77 0 -531684.77 1387930.3 1401.9571 507.19707 877.90459 276.90797 5.3469956 9.9420826 44 92160 0 929.77006 -531684.8 0 -531684.8 1387930.3 1403.8701 506.79926 878.64079 276.56255 5.432334 10.018693 45 92160 0 929.75019 -531684.81 0 -531684.81 1387930.3 1404.0793 506.52397 878.64727 276.56419 5.4548702 10.020292 46 92160 0 929.76095 -531684.82 0 -531684.82 1387930.3 1404.636 506.14988 878.49695 276.57953 5.4776958 10.02025 47 92160 0 930.05616 -531684.83 0 -531684.83 1387930.3 1405.7988 505.66206 878.70765 276.59247 5.517887 10.016928 48 92160 0 930.22605 -531684.83 0 -531684.83 1387930.3 1406.1716 505.56686 878.93966 276.50496 5.5356307 10.014028 49 92160 0 930.68657 -531684.85 0 -531684.85 1387930.3 1407.3984 505.4188 879.24247 276.29373 5.5794935 9.988909 50 92160 0 930.63788 -531684.85 0 -531684.85 1387930.3 1407.7034 505.12479 879.08544 276.27704 5.5827281 9.9807733 51 92160 0 930.54284 -531684.86 0 -531684.86 1387930.3 1408.4976 504.25134 878.87959 276.37319 5.6216491 9.9617609 52 92160 0 930.70214 -531684.87 0 -531684.87 1387930.3 1409.2464 503.86653 878.99344 276.45871 5.6471418 9.9406162 53 92160 0 931.00661 -531684.88 0 -531684.88 1387930.3 1410.3384 503.48294 879.19843 276.54072 5.6599109 9.9148285 54 92160 0 931.30523 -531684.89 0 -531684.89 1387930.3 1412.4668 502.4346 879.01424 276.86213 5.6822528 9.866156 55 92160 0 931.47227 -531684.92 0 -531684.92 1387930.3 1415.3599 500.29719 878.7597 277.13763 5.7254969 9.776691 56 92160 0 931.97428 -531684.97 0 -531684.97 1387930.3 1420.2702 496.4841 879.1685 277.44142 5.7695877 9.5857348 57 92160 0 932.27174 -531685 0 -531685 1387930.3 1425.0781 493.07247 878.66464 278.01056 5.8427498 9.4126864 58 92160 0 932.08164 -531685.04 0 -531685.04 1387930.3 1426.556 491.80121 877.88772 278.38304 5.8757717 9.363769 59 92160 0 932.27303 -531685.06 0 -531685.06 1387930.3 1427.4873 491.25819 878.07365 278.59737 5.8848102 9.322341 60 92160 0 931.98685 -531685.07 0 -531685.07 1387930.3 1427.6183 490.6295 877.71275 278.88984 5.8876449 9.3049379 61 92160 0 931.46201 -531685.08 0 -531685.08 1387930.3 1427.5847 489.7169 877.08444 279.1693 5.8669768 9.2825099 62 92160 0 931.34807 -531685.09 0 -531685.09 1387930.3 1427.5468 489.50473 876.99273 279.15098 5.8527681 9.2717523 63 92160 0 931.41763 -531685.09 0 -531685.09 1387930.3 1427.6979 489.44748 877.10747 279.14598 5.8340237 9.2753291 64 92160 0 931.47582 -531685.09 0 -531685.09 1387930.3 1427.7994 489.38118 877.24691 279.15063 5.8342025 9.2741468 65 92160 0 931.25135 -531685.1 0 -531685.1 1387930.3 1427.7346 489.0689 876.95053 279.19629 5.8172515 9.2829494 66 92160 0 930.81885 -531685.1 0 -531685.1 1387930.3 1427.6862 488.45746 876.31288 279.433 5.7758779 9.2899266 67 92160 0 930.93489 -531685.12 0 -531685.12 1387930.3 1428.2569 487.78375 876.764 279.57745 5.7269249 9.2765566 68 92160 0 930.78142 -531685.13 0 -531685.13 1387930.3 1428.5853 487.20432 876.55465 279.73677 5.6949674 9.2752285 69 92160 0 930.17215 -531685.13 0 -531685.13 1387930.3 1428.5365 486.43338 875.5466 279.96582 5.701401 9.2730017 70 92160 0 929.68103 -531685.14 0 -531685.14 1387930.3 1429.0835 485.07658 874.88302 280.22115 5.694249 9.2440402 71 92160 0 930.06368 -531685.16 0 -531685.16 1387930.3 1430.1638 484.58921 875.43805 280.31172 5.6783979 9.2062658 72 92160 0 930.53403 -531685.17 0 -531685.17 1387930.3 1431.4869 484.40027 875.71493 280.28773 5.7053652 9.1930679 73 92160 0 930.92472 -531685.18 0 -531685.18 1387930.3 1432.6256 484.0653 876.08331 280.13968 5.7095101 9.1862642 74 92160 0 930.61644 -531685.19 0 -531685.19 1387930.3 1432.4113 483.6072 875.83084 280.14505 5.7101508 9.1819759 75 92160 0 930.40262 -531685.19 0 -531685.19 1387930.3 1432.3723 483.38026 875.45534 280.23613 5.7216392 9.176591 76 92160 0 930.31415 -531685.2 0 -531685.2 1387930.3 1432.7321 483.01111 875.19918 280.30153 5.7439732 9.1525011 77 92160 0 930.55352 -531685.2 0 -531685.2 1387930.3 1433.2267 482.92415 875.50971 280.28468 5.7517434 9.127057 78 92160 0 930.77947 -531685.2 0 -531685.2 1387930.3 1433.8018 482.86717 875.66939 280.29212 5.7794267 9.0987242 79 92160 0 930.91752 -531685.21 0 -531685.21 1387930.3 1434.231 482.77389 875.74768 280.2788 5.7939794 9.0702395 80 92160 0 930.85373 -531685.21 0 -531685.21 1387930.3 1434.2646 482.61817 875.67845 280.25655 5.7959791 9.0646681 81 92160 0 930.71802 -531685.21 0 -531685.21 1387930.3 1434.1901 482.46641 875.49759 280.2746 5.7943623 9.0615351 82 92160 0 930.74322 -531685.21 0 -531685.21 1387930.3 1434.2989 482.39451 875.53629 280.25953 5.7936785 9.0533336 83 92160 0 930.74049 -531685.21 0 -531685.21 1387930.3 1434.5351 482.24163 875.44476 280.31464 5.800781 9.0383346 84 92160 0 930.99554 -531685.24 0 -531685.24 1387930.3 1437.6019 480.25828 875.12639 280.50728 5.857318 8.8204281 85 92160 0 931.16144 -531685.26 0 -531685.26 1387930.3 1439.5289 478.78113 875.17432 280.60764 5.9007787 8.653143 86 92160 0 931.31117 -531685.27 0 -531685.27 1387930.3 1441.6379 477.29164 875.00395 280.78406 5.9468343 8.4790217 87 92160 0 931.08413 -531685.33 0 -531685.33 1387930.3 1445.7312 473.81526 873.70596 281.43846 6.0347769 8.1213469 88 92160 0 931.03839 -531685.35 0 -531685.35 1387930.3 1446.6847 473.01505 873.41542 281.44915 6.0511413 8.0548769 89 92160 0 931.15787 -531685.36 0 -531685.36 1387930.3 1448.2688 471.94249 873.26233 281.52954 6.0582014 7.9579378 90 92160 0 931.24836 -531685.37 0 -531685.37 1387930.3 1449.6774 470.80917 873.25848 281.72346 6.0661741 7.8555223 91 92160 0 931.04088 -531685.39 0 -531685.39 1387930.3 1449.8612 470.20711 873.05434 281.72126 6.0698839 7.8228243 92 92160 0 930.79404 -531685.4 0 -531685.4 1387930.3 1449.896 469.86908 872.61703 281.78515 6.0740926 7.820511 93 92160 0 930.8143 -531685.4 0 -531685.4 1387930.3 1449.9107 469.86901 872.66323 281.75361 6.0746142 7.8279581 94 92160 0 930.80252 -531685.4 0 -531685.4 1387930.3 1449.823 469.86373 872.72081 281.67444 6.0630251 7.8477386 95 92160 0 930.68462 -531685.41 0 -531685.41 1387930.3 1449.5464 469.84205 872.66541 281.5384 6.0440903 7.8878057 96 92160 0 930.37092 -531685.41 0 -531685.41 1387930.3 1448.8988 469.73888 872.47511 281.28026 5.9890961 7.9843034 97 92160 0 930.11845 -531685.42 0 -531685.42 1387930.3 1448.4019 469.62468 872.32875 281.10045 5.9486168 8.0422058 98 92160 0 929.55525 -531685.43 0 -531685.43 1387930.3 1447.4676 469.40702 871.79116 280.85923 5.8883533 8.1370444 99 92160 0 929.01598 -531685.43 0 -531685.43 1387930.3 1446.3564 469.18402 871.50755 280.44199 5.8111901 8.2371683 100 92160 0 928.62899 -531685.44 0 -531685.44 1387930.3 1445.617 469.00694 871.26303 280.10776 5.7671935 8.2968338 101 92160 0 928.54855 -531685.44 0 -531685.44 1387930.3 1445.5722 468.94614 871.12734 280.02652 5.7666488 8.2947732 102 92160 0 928.71269 -531685.45 0 -531685.45 1387930.3 1445.845 468.92079 871.37229 279.89501 5.779037 8.2639099 103 92160 0 928.81271 -531685.45 0 -531685.45 1387930.3 1446.1745 468.90226 871.36139 279.84759 5.7985767 8.226725 104 92160 0 928.7862 -531685.45 0 -531685.45 1387930.3 1446.3159 468.78885 871.25387 279.88183 5.805449 8.193837 105 92160 0 928.86423 -531685.46 0 -531685.46 1387930.3 1446.6131 468.64841 871.33114 279.89127 5.8304077 8.124373 106 92160 0 928.96241 -531685.46 0 -531685.46 1387930.3 1447.358 468.32701 871.20219 279.99918 5.8974928 7.9711351 107 92160 0 929.05371 -531685.47 0 -531685.47 1387930.3 1447.933 468.12232 871.1058 280.05012 5.9361083 7.8617558 108 92160 0 929.1092 -531685.47 0 -531685.47 1387930.3 1448.0379 468.10602 871.1837 279.99773 5.9453552 7.8419059 109 92160 0 929.14563 -531685.47 0 -531685.47 1387930.3 1448.1305 468.10574 871.20066 279.98538 5.9482452 7.8284843 110 92160 0 929.1756 -531685.47 0 -531685.47 1387930.3 1448.1991 468.09052 871.23714 279.94702 5.9510481 7.8147633 111 92160 0 929.21075 -531685.47 0 -531685.47 1387930.3 1448.3636 468.04057 871.22804 279.92876 5.9596869 7.7887797 112 92160 0 929.32704 -531685.48 0 -531685.48 1387930.3 1448.9318 467.82828 871.22107 279.81042 5.9875639 7.663075 113 92160 0 929.50463 -531685.48 0 -531685.48 1387930.3 1450.1317 467.28292 871.09929 279.65708 6.0393991 7.3725984 114 92160 0 929.42223 -531685.49 0 -531685.49 1387930.3 1451.5726 466.25705 870.43699 279.60123 6.1359121 6.9633947 115 92160 0 928.95337 -531685.51 0 -531685.51 1387930.3 1452.2458 465.03944 869.57489 279.49536 6.2163058 6.6067193 116 92160 0 928.46495 -531685.53 0 -531685.53 1387930.3 1452.8767 463.92576 868.59236 279.56392 6.2843179 6.2538831 117 92160 0 928.45012 -531685.53 0 -531685.53 1387930.3 1452.8374 463.95041 868.56252 279.55322 6.285467 6.2601288 118 92160 0 928.44279 -531685.54 0 -531685.54 1387930.3 1452.4451 464.15478 868.72845 279.25866 6.253599 6.339219 119 92160 0 928.2609 -531685.55 0 -531685.55 1387930.3 1451.908 464.23826 868.63645 279.03447 6.2163782 6.4404792 120 92160 0 928.06832 -531685.55 0 -531685.55 1387930.3 1451.2714 464.34119 868.59235 278.76486 6.1794042 6.5384312 121 92160 0 928.00402 -531685.56 0 -531685.56 1387930.3 1451.043 464.36383 868.60528 278.69063 6.1777374 6.5683647 122 92160 0 927.86462 -531685.56 0 -531685.56 1387930.3 1450.7778 464.34539 868.47065 278.66934 6.1605988 6.6212921 123 92160 0 927.68733 -531685.56 0 -531685.56 1387930.3 1450.3858 464.32168 868.3545 278.57368 6.1503126 6.6741794 124 92160 0 927.66691 -531685.56 0 -531685.56 1387930.3 1450.2901 464.31677 868.39383 278.482 6.1429571 6.6830497 125 92160 0 927.65103 -531685.57 0 -531685.57 1387930.3 1450.1727 464.34931 868.43106 278.30915 6.1322213 6.7058244 126 92160 0 927.68999 -531685.57 0 -531685.57 1387930.3 1450.125 464.41319 868.53175 278.15631 6.1209043 6.7294461 127 92160 0 927.69427 -531685.57 0 -531685.57 1387930.3 1450.1044 464.41224 868.56612 278.13211 6.1207071 6.7332671 128 92160 0 927.6584 -531685.57 0 -531685.57 1387930.3 1450.0694 464.39763 868.50814 278.14634 6.1216188 6.7382042 129 92160 0 927.65815 -531685.57 0 -531685.57 1387930.3 1450.069 464.39745 868.50798 278.14624 6.1216101 6.7382291 130 92160 0 927.65813 -531685.57 0 -531685.57 1387930.3 1450.069 464.39743 868.50797 278.14622 6.121609 6.7382312 131 92160 0 927.65811 -531685.57 0 -531685.57 1387930.3 1450.069 464.39742 868.50797 278.14621 6.1216085 6.7382323 132 92160 0 927.65811 -531685.57 0 -531685.57 1387930.3 1450.0689 464.39742 868.50797 278.14621 6.1216084 6.7382324 133 92160 0 927.65811 -531685.57 0 -531685.57 1387930.3 1450.0689 464.39742 868.50797 278.14621 6.1216084 6.7382324 Loop time of 47.6716 on 2 procs for 133 steps with 92160 atoms 99.1% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -531675.862965384 -531685.57000744 -531685.57000744 Force two-norm initial, final = 4.103281 0.064846419 Force max component initial, final = 0.25732799 0.0013227134 Final line search alpha, max atom move = 1.9073486e-06 2.5228756e-09 Iterations, force evaluations = 133 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.251 | 46.269 | 46.286 | 0.3 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78376 | 0.80103 | 0.81831 | 1.9 | 1.68 Output | 0.066874 | 0.1356 | 0.20432 | 18.7 | 0.28 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4663 | | | 0.98 Nlocal: 46080 ave 46080 max 46080 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 34095.5 ave 34099 max 34092 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 6.46333e+06 ave 6.46336e+06 max 6.4633e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 12926656 Ave neighs/atom = 140.26319 Neighbor list builds = 0 Dangerous builds = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 36 54 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 133 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 46.75 | 46.75 | 46.75 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 133 92160 0 927.65811 -531685.57 0 -531685.57 1387930.3 1450.0689 464.39742 868.50797 278.14621 6.1216084 6.7382324 134 92160 0 386.2456 -531685.69 0 -531685.69 1388196.7 857.95081 -28.093971 328.87995 278.40623 -0.28811099 1.4993037 135 92160 0 5.5090237 -531685.74 0 -531685.74 1388384.2 400.86456 -335.3487 -48.988792 278.37257 0.034003775 -0.20480107 136 92160 0 -6.2568262 -531685.79 0 -531685.79 1388389.8 253.90099 -218.14624 -54.525227 276.12939 0.29651064 -0.39845333 137 92160 0 14.749341 -531685.83 0 -531685.83 1388379.5 137.16469 -70.517868 -22.398794 265.27121 -0.72782231 -0.14444749 138 92160 0 -55.911748 -531685.85 0 -531685.85 1388414.3 -21.678582 -67.783008 -78.273654 239.60197 5.2817265 1.5159482 139 92160 0 203.61009 -531685.86 0 -531685.86 1388286.4 210.61003 209.66298 190.55727 207.54177 -35.931318 -13.584272 140 92160 0 266.85039 -531685.87 0 -531685.87 1388255.2 250.24208 287.44065 262.86844 174.79391 -23.612289 -6.9227569 141 92160 0 194.68127 -531685.88 0 -531685.88 1388290.7 177.21765 215.33597 191.49019 170.39022 -11.135753 -2.1312826 142 92160 0 146.92392 -531685.88 0 -531685.88 1388314.2 130.48609 166.60261 143.68306 169.06518 -6.6357484 -0.68834972 143 92160 0 135.27756 -531685.88 0 -531685.88 1388320 119.15782 154.65899 132.01585 168.64287 -5.7764134 -0.44932191 144 92160 0 129.50162 -531685.88 0 -531685.88 1388322.8 113.55063 148.7257 126.22853 168.41583 -5.3743889 -0.34186913 145 92160 0 129.32188 -531685.88 0 -531685.88 1388322.9 113.37632 148.54091 126.0484 168.40848 -5.362258 -0.33872105 146 92160 0 129.29941 -531685.88 0 -531685.88 1388322.9 113.35454 148.51781 126.02589 168.40756 -5.3607432 -0.33832828 147 92160 0 129.28818 -531685.88 0 -531685.88 1388322.9 113.34365 148.50626 126.01464 168.4071 -5.359986 -0.33813194 148 92160 0 129.28818 -531685.88 0 -531685.88 1388322.9 113.34365 148.50626 126.01464 168.4071 -5.359986 -0.33813194 Loop time of 10.1091 on 2 procs for 15 steps with 92160 atoms 97.9% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -531685.570007428 -531685.87809011 -531685.87809011 Force two-norm initial, final = 1527.2192 219.10917 Force max component initial, final = 1256.1629 128.71286 Final line search alpha, max atom move = 1.8523291e-13 2.3841858e-11 Iterations, force evaluations = 15 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9578 | 9.1693 | 9.3808 | 7.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21966 | 0.43119 | 0.64272 | 32.2 | 4.27 Output | 0.0064572 | 0.00668 | 0.0069028 | 0.3 | 0.07 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.502 | | | 4.97 Nlocal: 46080 ave 46080 max 46080 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 34118.5 ave 34122 max 34115 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 6.45949e+06 ave 6.45949e+06 max 6.45949e+06 min Histogram: 2 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12918976 Ave neighs/atom = 140.17986 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:01:03