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 (69.016176 103.6869 24.895934) with tilt (0 -0.44998584 0) 1 by 2 by 1 MPI processor grid reading atoms ... 16320 atoms reading velocities ... 16320 velocities read_data CPU = 0.094 seconds Changing box ... triclinic box = (0 0 0) to (69.016176 103.6869 24.895934) with tilt (0 -0.44998584 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_020840179467_002#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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 22 32 8 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) = 11.11 | 11.11 | 11.11 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 16320 0 1923.9969 -72581.694 0 -72581.694 178157.13 3114.2062 1529.9815 1127.803 1087.6511 -37.573483 -45.21128 1 16320 0 1869.2046 -72582.618 0 -72582.618 178157.13 3080.3896 1479.6154 1047.6087 1111.7303 -36.11586 -44.910448 2 16320 0 1847.4686 -72583.104 0 -72583.104 178157.13 3075.3952 1460.2529 1006.7578 1132.8073 -32.776501 -45.777955 3 16320 0 1837.095 -72583.287 0 -72583.287 178157.13 3074.3159 1451.6412 985.32788 1143.4721 -31.445102 -46.851173 4 16320 0 1833.9992 -72583.427 0 -72583.427 178157.13 3065.4525 1445.2071 991.33802 1140.3868 -28.795979 -46.106622 5 16320 0 1826.2164 -72583.558 0 -72583.558 178157.13 3065.411 1435.1806 978.05754 1153.9847 -24.069646 -45.17561 6 16320 0 1817.9993 -72583.68 0 -72583.68 178157.13 3064.7178 1424.3881 964.89205 1168.3617 -18.316187 -41.986617 7 16320 0 1814.4663 -72583.737 0 -72583.737 178157.13 3059.1664 1417.3106 966.92195 1168.7107 -16.269348 -40.833807 8 16320 0 1809.0963 -72583.791 0 -72583.791 178157.13 3053.8477 1406.6522 966.78902 1173.8444 -13.920912 -39.718769 9 16320 0 1797.4793 -72583.884 0 -72583.884 178157.13 3049.7017 1391.6077 951.12837 1187.5472 -12.533228 -39.601443 10 16320 0 1790.1094 -72583.951 0 -72583.951 178157.13 3043.3316 1379.4666 947.5301 1192.577 -12.261522 -40.987026 11 16320 0 1787.0825 -72584.02 0 -72584.02 178157.13 3034.3391 1370.5081 956.40019 1189.986 -12.587774 -43.192745 12 16320 0 1781.0338 -72584.076 0 -72584.076 178157.13 3029.3783 1359.1726 954.55065 1195.3634 -13.160512 -46.118184 13 16320 0 1772.1015 -72584.15 0 -72584.15 178157.13 3028.9884 1346.3255 940.9905 1209.3681 -13.938057 -49.629794 14 16320 0 1768.8588 -72584.199 0 -72584.199 178157.13 3027.7948 1337.9226 940.85914 1215.1783 -14.925175 -53.184533 15 16320 0 1765.0104 -72584.249 0 -72584.249 178157.13 3025.7052 1328.6843 940.6415 1220.5858 -16.059998 -56.68736 16 16320 0 1760.3776 -72584.292 0 -72584.292 178157.13 3024.7064 1318.7702 937.65625 1229.3578 -17.234871 -60.05615 17 16320 0 1754.0404 -72584.339 0 -72584.339 178157.13 3025.4792 1300.0092 936.63273 1246.8449 -19.057562 -65.995297 18 16320 0 1747.6323 -72584.387 0 -72584.387 178157.13 3026.1621 1281.8876 934.84706 1265.3398 -21.068239 -70.957806 19 16320 0 1742.8611 -72584.441 0 -72584.441 178157.13 3023.2999 1275.6809 929.60241 1269.125 -21.544139 -71.496429 20 16320 0 1741.5256 -72584.455 0 -72584.455 178157.13 3022.2025 1273.551 928.82329 1269.3166 -21.319267 -71.023738 21 16320 0 1738.0039 -72584.471 0 -72584.471 178157.13 3020.1881 1268.5157 925.30802 1271.3265 -21.17601 -70.097905 22 16320 0 1734.2803 -72584.483 0 -72584.483 178157.13 3018.0954 1263.0309 921.71455 1273.2018 -20.980478 -69.060648 23 16320 0 1733.8748 -72584.494 0 -72584.494 178157.13 3017.0031 1262.2024 922.419 1272.802 -21.219495 -69.347273 24 16320 0 1733.9327 -72584.5 0 -72584.5 178157.13 3016.328 1261.7044 923.76567 1273.0768 -21.971513 -70.385183 25 16320 0 1733.4991 -72584.508 0 -72584.508 178157.13 3016.1241 1259.7841 924.58907 1275.048 -23.312767 -72.160652 26 16320 0 1730.5916 -72584.528 0 -72584.528 178157.13 3017.2473 1254.3976 920.12985 1282.2721 -25.836961 -75.177158 27 16320 0 1729.6309 -72584.54 0 -72584.54 178157.13 3016.8054 1252.435 919.65216 1283.8914 -27.020909 -76.533194 28 16320 0 1728.5007 -72584.551 0 -72584.551 178157.13 3015.6766 1250.4292 919.39632 1284.2293 -27.631427 -76.9138 29 16320 0 1726.6557 -72584.562 0 -72584.562 178157.13 3014.7915 1247.76 917.41555 1286.1972 -28.530455 -77.432288 30 16320 0 1724.9584 -72584.571 0 -72584.571 178157.13 3013.9627 1244.8663 916.04621 1287.9927 -29.469601 -77.876015 31 16320 0 1721.1883 -72584.592 0 -72584.592 178157.13 3011.2915 1237.4883 914.78507 1292.6038 -33.435744 -80.721562 32 16320 0 1710.4071 -72584.637 0 -72584.637 178157.13 3006.6906 1215.0982 909.43237 1310.3925 -45.582921 -89.750652 33 16320 0 1700.6717 -72584.686 0 -72584.686 178157.13 3003.5424 1193.5698 904.90302 1330.5096 -58.366645 -100.57742 34 16320 0 1696.369 -72584.74 0 -72584.74 178157.13 3003.2275 1185.2087 900.67079 1341.5778 -62.844257 -105.2534 35 16320 0 1694.1421 -72584.761 0 -72584.761 178157.13 3003.0487 1181.3735 898.00414 1346.7735 -64.865937 -107.38679 36 16320 0 1693.6181 -72584.774 0 -72584.774 178157.13 3002.0033 1180.6238 898.22723 1346.0323 -64.625262 -107.02017 37 16320 0 1693.3683 -72584.779 0 -72584.779 178157.13 3001.399 1180.3355 898.37047 1345.5343 -64.088816 -106.23872 38 16320 0 1693.0519 -72584.781 0 -72584.781 178157.13 3001.365 1179.9786 897.81209 1345.7084 -63.577002 -105.40975 39 16320 0 1692.1854 -72584.785 0 -72584.785 178157.13 3000.8218 1179.204 896.53037 1345.8977 -62.204648 -103.08288 40 16320 0 1692.027 -72584.788 0 -72584.788 178157.13 3000.358 1179.0394 896.68366 1345.675 -62.062236 -102.66882 41 16320 0 1691.6918 -72584.79 0 -72584.79 178157.13 2999.9392 1178.5187 896.61757 1345.787 -61.900096 -101.89301 42 16320 0 1691.0835 -72584.793 0 -72584.793 178157.13 2999.6096 1177.7996 895.84136 1346.4876 -61.706476 -100.88678 43 16320 0 1689.4847 -72584.802 0 -72584.802 178157.13 2997.4651 1174.917 896.07199 1347.2026 -60.727898 -95.310948 44 16320 0 1686.0769 -72584.817 0 -72584.817 178157.13 2993.7014 1169.1252 895.40423 1349.5421 -58.317614 -83.506267 45 16320 0 1683.2867 -72584.831 0 -72584.831 178157.13 2991.936 1164.9602 892.96401 1352.0757 -56.712835 -75.872056 46 16320 0 1680.8501 -72584.841 0 -72584.841 178157.13 2989.4711 1160.8454 892.2337 1353.7387 -54.609331 -65.540498 47 16320 0 1679.6085 -72584.854 0 -72584.854 178157.13 2988.0462 1159.1389 891.64035 1354.1946 -54.043388 -61.810958 48 16320 0 1679.1647 -72584.857 0 -72584.857 178157.13 2988.1736 1158.6611 890.65955 1354.8222 -54.303392 -61.821762 49 16320 0 1679.0158 -72584.86 0 -72584.86 178157.13 2988.3238 1158.1445 890.57913 1355.4909 -55.228753 -61.806063 50 16320 0 1678.2446 -72584.864 0 -72584.864 178157.13 2989.1471 1156.545 889.04173 1357.7022 -57.248763 -61.817636 51 16320 0 1677.7241 -72584.869 0 -72584.869 178157.13 2989.5822 1155.2925 888.29761 1359.3726 -58.581486 -61.532763 52 16320 0 1677.6293 -72584.873 0 -72584.873 178157.13 2989.6272 1154.3229 888.93784 1360.0377 -59.837718 -61.107917 53 16320 0 1677.1134 -72584.876 0 -72584.876 178157.13 2989.9 1152.8401 888.6002 1361.4017 -61.111106 -60.307762 54 16320 0 1676.3673 -72584.879 0 -72584.879 178157.13 2990.0133 1151.7672 887.32144 1362.5099 -61.351883 -59.770238 55 16320 0 1675.9996 -72584.88 0 -72584.88 178157.13 2989.7504 1151.1097 887.1386 1362.8334 -61.533084 -59.310178 56 16320 0 1676.0661 -72584.882 0 -72584.882 178157.13 2989.3845 1151.1011 887.71278 1362.4501 -61.515842 -59.166061 57 16320 0 1675.6621 -72584.883 0 -72584.883 178157.13 2989.0908 1150.4794 887.41614 1362.6893 -61.263967 -58.385348 58 16320 0 1674.4988 -72584.885 0 -72584.885 178157.13 2988.3683 1148.6555 886.47267 1363.4613 -60.631659 -56.067858 59 16320 0 1673.2527 -72584.89 0 -72584.89 178157.13 2987.8664 1146.6511 885.24072 1364.4031 -59.936707 -53.58619 60 16320 0 1672.306 -72584.893 0 -72584.893 178157.13 2987.5055 1145.2205 884.19207 1365.3675 -59.532204 -51.676262 61 16320 0 1670.8469 -72584.895 0 -72584.895 178157.13 2986.9683 1142.6062 882.96628 1366.9793 -58.765134 -47.699498 62 16320 0 1670.1415 -72584.899 0 -72584.899 178157.13 2986.5718 1141.1442 882.70833 1367.6012 -58.41057 -45.540962 63 16320 0 1669.6539 -72584.904 0 -72584.904 178157.13 2986.4203 1140.1 882.44131 1368.2029 -58.476429 -44.30315 64 16320 0 1669.3679 -72584.905 0 -72584.905 178157.13 2986.5931 1139.4477 882.06301 1368.7697 -58.527756 -43.582263 65 16320 0 1669.1465 -72584.907 0 -72584.907 178157.13 2986.7122 1138.9723 881.75505 1369.337 -58.63461 -43.116862 66 16320 0 1669.1309 -72584.908 0 -72584.908 178157.13 2986.6667 1138.7834 881.94262 1369.4587 -58.77513 -42.821377 67 16320 0 1669.0602 -72584.909 0 -72584.909 178157.13 2986.7095 1138.1003 882.37072 1369.9611 -59.04114 -41.660614 68 16320 0 1668.8164 -72584.911 0 -72584.911 178157.13 2986.7844 1137.3921 882.27279 1370.5753 -59.113669 -40.678158 69 16320 0 1668.5214 -72584.912 0 -72584.912 178157.13 2986.9071 1136.7607 881.89624 1371.2536 -59.133018 -39.812891 70 16320 0 1668.3616 -72584.913 0 -72584.913 178157.13 2986.9543 1136.3041 881.82653 1371.5629 -59.035271 -39.035907 71 16320 0 1668.3291 -72584.914 0 -72584.914 178157.13 2986.8469 1136.2194 881.92117 1371.4859 -58.930689 -38.839136 72 16320 0 1668.1757 -72584.914 0 -72584.914 178157.13 2986.6882 1136.0204 881.81847 1371.5709 -58.769479 -38.488614 73 16320 0 1667.6485 -72584.915 0 -72584.915 178157.13 2986.3482 1135.2901 881.3072 1371.9862 -58.058466 -37.029465 74 16320 0 1666.1678 -72584.917 0 -72584.917 178157.13 2985.2656 1133.1867 880.05107 1373.0575 -55.974363 -32.568174 75 16320 0 1665.0878 -72584.92 0 -72584.92 178157.13 2984.3082 1131.5908 879.36439 1373.6042 -54.614192 -29.405441 76 16320 0 1664.2412 -72584.924 0 -72584.924 178157.13 2983.8247 1130.0944 878.80451 1374.1047 -53.566197 -26.716873 77 16320 0 1663.7826 -72584.926 0 -72584.926 178157.13 2983.9673 1129.3584 878.02203 1375.0103 -53.231272 -25.549897 78 16320 0 1662.811 -72584.929 0 -72584.929 178157.13 2984.2723 1127.2816 876.87891 1377.0661 -52.425185 -21.831022 79 16320 0 1662.3384 -72584.934 0 -72584.934 178157.13 2983.7642 1125.6904 877.56043 1377.6755 -51.618175 -18.321924 80 16320 0 1661.4839 -72584.937 0 -72584.937 178157.13 2983.3201 1123.5056 877.62608 1379.1704 -50.597102 -13.896109 81 16320 0 1661.0282 -72584.939 0 -72584.939 178157.13 2983.2807 1122.8792 876.92451 1380.0388 -50.191435 -12.823509 82 16320 0 1660.7969 -72584.941 0 -72584.941 178157.13 2983.0448 1122.6544 876.69141 1380.2514 -49.776122 -12.22529 83 16320 0 1660.5379 -72584.942 0 -72584.942 178157.13 2982.7566 1122.3411 876.51585 1380.2585 -49.42014 -11.807919 84 16320 0 1660.2397 -72584.943 0 -72584.943 178157.13 2982.3084 1122.0725 876.3383 1380.3116 -48.83511 -11.173707 85 16320 0 1659.6258 -72584.944 0 -72584.944 178157.13 2981.5498 1121.5355 875.7922 1380.4433 -47.815026 -10.057658 86 16320 0 1659.5144 -72584.945 0 -72584.945 178157.13 2981.4576 1121.4265 875.65894 1380.4177 -47.740262 -9.9138242 87 16320 0 1659.158 -72584.945 0 -72584.945 178157.13 2981.2273 1121.0791 875.16745 1380.5884 -47.209548 -9.0384905 88 16320 0 1658.8351 -72584.946 0 -72584.946 178157.13 2981.1404 1120.684 874.68098 1380.8417 -46.750719 -8.299513 89 16320 0 1658.8024 -72584.946 0 -72584.946 178157.13 2981.1597 1120.5798 874.66761 1380.9324 -46.678323 -8.2177133 90 16320 0 1658.8113 -72584.947 0 -72584.947 178157.13 2981.1284 1120.5456 874.75986 1381.0921 -46.464562 -7.9594841 91 16320 0 1658.7553 -72584.947 0 -72584.947 178157.13 2981.0553 1120.3997 874.81089 1381.3702 -46.094785 -7.5159824 92 16320 0 1658.5998 -72584.948 0 -72584.948 178157.13 2980.6159 1120.16 875.02332 1381.7832 -45.082623 -6.2608743 93 16320 0 1658.021 -72584.949 0 -72584.949 178157.13 2979.8346 1119.4077 874.82085 1382.2989 -43.392122 -4.0138928 94 16320 0 1656.9899 -72584.951 0 -72584.951 178157.13 2978.5237 1118.0933 874.3528 1383.0938 -40.682782 -0.41777033 95 16320 0 1654.8053 -72584.957 0 -72584.957 178157.13 2976.8762 1115.4466 872.09314 1384.9623 -36.580175 5.2080119 96 16320 0 1653.5288 -72584.96 0 -72584.96 178157.13 2976.1361 1113.9685 870.48167 1386.2562 -34.166517 8.552679 97 16320 0 1652.0877 -72584.961 0 -72584.961 178157.13 2975.3365 1112.1935 868.73315 1387.6995 -31.098976 12.827999 98 16320 0 1651.0508 -72584.965 0 -72584.965 178157.13 2974.5424 1110.8225 867.78743 1388.4213 -28.919194 15.835792 99 16320 0 1650.1796 -72584.968 0 -72584.968 178157.13 2973.626 1109.7679 867.14481 1389.0747 -26.705832 18.770135 100 16320 0 1649.7921 -72584.97 0 -72584.97 178157.13 2973.2528 1109.3154 866.80813 1389.5202 -25.630153 20.194607 101 16320 0 1649.7978 -72584.971 0 -72584.971 178157.13 2973.2683 1109.2539 866.87127 1389.6101 -25.49464 20.343172 102 16320 0 1649.8197 -72584.971 0 -72584.971 178157.13 2973.2891 1109.2071 866.96305 1389.8157 -25.29585 20.469096 103 16320 0 1649.7943 -72584.971 0 -72584.971 178157.13 2973.2366 1109.1524 866.99398 1389.9699 -24.994925 20.720962 104 16320 0 1649.7845 -72584.972 0 -72584.972 178157.13 2973.0392 1109.1374 867.17706 1389.9484 -24.614396 21.045154 105 16320 0 1649.7159 -72584.972 0 -72584.972 178157.13 2972.9363 1109.0606 867.15094 1389.8765 -24.432713 21.209539 106 16320 0 1649.6171 -72584.972 0 -72584.972 178157.13 2972.8324 1108.9876 867.03125 1389.8695 -24.213248 21.430794 107 16320 0 1649.4486 -72584.972 0 -72584.972 178157.13 2972.7505 1108.8346 866.76075 1389.9168 -23.891917 21.714001 108 16320 0 1649.1702 -72584.973 0 -72584.973 178157.13 2972.6004 1108.54 866.37009 1390.0644 -23.050908 22.462605 109 16320 0 1648.6498 -72584.973 0 -72584.973 178157.13 2972.3083 1107.9389 865.7024 1390.3165 -21.37924 23.891828 110 16320 0 1648.0982 -72584.974 0 -72584.974 178157.13 2971.7545 1107.3702 865.16979 1390.5024 -19.294951 25.590852 111 16320 0 1647.0863 -72584.976 0 -72584.976 178157.13 2970.5005 1106.2997 864.45868 1390.8714 -14.494298 29.590895 112 16320 0 1646.1574 -72584.978 0 -72584.978 178157.13 2969.4805 1105.034 863.95774 1391.4089 -9.7340455 33.505676 113 16320 0 1645.5328 -72584.98 0 -72584.98 178157.13 2969.0353 1104.2538 863.30924 1391.8888 -7.4023538 35.372922 114 16320 0 1645.3021 -72584.981 0 -72584.981 178157.13 2968.8998 1104.0832 862.92344 1392.0654 -7.0748495 35.673278 115 16320 0 1645.2012 -72584.981 0 -72584.981 178157.13 2968.8138 1104.0047 862.7851 1392.0825 -7.0369904 35.697746 116 16320 0 1645.052 -72584.981 0 -72584.981 178157.13 2968.7224 1103.9038 862.52979 1392.1602 -6.9472385 35.774216 117 16320 0 1644.9521 -72584.981 0 -72584.981 178157.13 2968.6433 1103.8206 862.39249 1392.1824 -6.8673585 35.816888 118 16320 0 1644.9622 -72584.981 0 -72584.981 178157.13 2968.6166 1103.8212 862.44888 1392.158 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178157.13 2963.0627 1092.6478 851.57287 1394.8788 26.112364 58.530347 250 16320 0 1635.7617 -72584.991 0 -72584.991 178157.13 2963.0642 1092.6449 851.57589 1394.8768 26.124532 58.536008 251 16320 0 1635.7614 -72584.991 0 -72584.991 178157.13 2963.0682 1092.6362 851.57972 1394.8714 26.167859 58.562063 252 16320 0 1635.7591 -72584.991 0 -72584.991 178157.13 2963.0701 1092.6243 851.58286 1394.8601 26.233514 58.594961 253 16320 0 1635.7506 -72584.991 0 -72584.991 178157.13 2963.0672 1092.6115 851.57303 1394.8447 26.290148 58.617358 254 16320 0 1635.7445 -72584.991 0 -72584.991 178157.13 2963.0663 1092.6044 851.56292 1394.8421 26.317285 58.628643 255 16320 0 1635.7434 -72584.991 0 -72584.991 178157.13 2963.0667 1092.603 851.56046 1394.8443 26.318246 58.627901 256 16320 0 1635.7419 -72584.991 0 -72584.991 178157.13 2963.065 1092.6023 851.5585 1394.845 26.321788 58.628812 257 16320 0 1635.7397 -72584.991 0 -72584.991 178157.13 2963.063 1092.6009 851.55534 1394.846 26.326012 58.627385 258 16320 0 1635.7308 -72584.991 0 -72584.991 178157.13 2963.0548 1092.5965 851.54113 1394.8513 26.350834 58.632031 259 16320 0 1635.7253 -72584.991 0 -72584.991 178157.13 2963.0536 1092.5913 851.53098 1394.8584 26.381121 58.643711 260 16320 0 1635.7183 -72584.991 0 -72584.991 178157.13 2963.0507 1092.5852 851.51916 1394.867 26.425153 58.664366 261 16320 0 1635.7042 -72584.991 0 -72584.991 178157.13 2963.043 1092.5657 851.50393 1394.8767 26.551832 58.728183 262 16320 0 1635.6934 -72584.991 0 -72584.991 178157.13 2963.0368 1092.5497 851.49362 1394.8805 26.642944 58.774527 263 16320 0 1635.6797 -72584.991 0 -72584.991 178157.13 2963.033 1092.5303 851.47589 1394.8861 26.736554 58.823169 264 16320 0 1635.6658 -72584.991 0 -72584.991 178157.13 2963.0254 1092.5161 851.45585 1394.8895 26.810888 58.857547 265 16320 0 1635.644 -72584.991 0 -72584.991 178157.13 2963.0044 1092.4956 851.43199 1394.8815 26.942762 58.9203 266 16320 0 1635.6013 -72584.991 0 -72584.991 178157.13 2962.9733 1092.4578 851.37282 1394.8809 27.160541 59.015961 267 16320 0 1635.5812 -72584.991 0 -72584.991 178157.13 2962.9691 1092.4359 851.33864 1394.8916 27.265762 59.063199 268 16320 0 1635.569 -72584.991 0 -72584.991 178157.13 2962.9598 1092.4182 851.32897 1394.8864 27.376641 59.114575 269 16320 0 1635.5679 -72584.991 0 -72584.991 178157.13 2962.9523 1092.4181 851.33313 1394.8793 27.40567 59.126986 270 16320 0 1635.5662 -72584.991 0 -72584.991 178157.13 2962.9522 1092.4145 851.33199 1394.8798 27.442916 59.147761 271 16320 0 1635.5632 -72584.991 0 -72584.991 178157.13 2962.9586 1092.4052 851.32569 1394.8863 27.489222 59.171885 272 16320 0 1635.5629 -72584.991 0 -72584.991 178157.13 2962.9587 1092.4004 851.32973 1394.8782 27.504061 59.179106 273 16320 0 1635.5606 -72584.991 0 -72584.991 178157.13 2962.9592 1092.3962 851.32642 1394.8754 27.518241 59.186508 274 16320 0 1635.5587 -72584.991 0 -72584.991 178157.13 2962.9588 1092.393 851.32437 1394.872 27.528859 59.189626 275 16320 0 1635.5564 -72584.991 0 -72584.991 178157.13 2962.9581 1092.3885 851.32255 1394.8665 27.549232 59.20018 276 16320 0 1635.5549 -72584.991 0 -72584.991 178157.13 2962.9586 1092.3851 851.32101 1394.8649 27.566983 59.208915 277 16320 0 1635.5561 -72584.991 0 -72584.991 178157.13 2962.9586 1092.3845 851.32529 1394.8628 27.57403 59.211187 278 16320 0 1635.5571 -72584.991 0 -72584.991 178157.13 2962.9591 1092.3834 851.32863 1394.8612 27.585318 59.217422 279 16320 0 1635.5566 -72584.991 0 -72584.991 178157.13 2962.9595 1092.383 851.32717 1394.8618 27.587647 59.219372 280 16320 0 1635.556 -72584.991 0 -72584.991 178157.13 2962.9598 1092.3826 851.32564 1394.8623 27.589226 59.220264 281 16320 0 1635.5556 -72584.991 0 -72584.991 178157.13 2962.9595 1092.3819 851.32529 1394.8615 27.593878 59.221754 282 16320 0 1635.5536 -72584.991 0 -72584.991 178157.13 2962.9592 1092.3796 851.3221 1394.8603 27.608032 59.228536 283 16320 0 1635.5519 -72584.991 0 -72584.991 178157.13 2962.9588 1092.3776 851.31922 1394.8597 27.618761 59.233802 284 16320 0 1635.5515 -72584.991 0 -72584.991 178157.13 2962.9582 1092.3767 851.31953 1394.8589 27.624752 59.236065 285 16320 0 1635.5515 -72584.991 0 -72584.991 178157.13 2962.9577 1092.3767 851.32 1394.8592 27.628227 59.237754 286 16320 0 1635.5504 -72584.991 0 -72584.991 178157.13 2962.9567 1092.3764 851.31807 1394.8601 27.634729 59.240457 287 16320 0 1635.5494 -72584.991 0 -72584.991 178157.13 2962.9555 1092.3754 851.31737 1394.8591 27.640629 59.242913 288 16320 0 1635.5495 -72584.991 0 -72584.991 178157.13 2962.9548 1092.374 851.31954 1394.8572 27.649128 59.246941 289 16320 0 1635.5481 -72584.991 0 -72584.991 178157.13 2962.9564 1092.3704 851.31749 1394.8581 27.66888 59.256158 290 16320 0 1635.5443 -72584.991 0 -72584.991 178157.13 2962.9567 1092.3646 851.3117 1394.8581 27.703755 59.272781 291 16320 0 1635.543 -72584.991 0 -72584.991 178157.13 2962.9535 1092.363 851.31249 1394.8542 27.723572 59.281762 292 16320 0 1635.5413 -72584.991 0 -72584.991 178157.13 2962.9524 1092.3611 851.31032 1394.8548 27.743548 59.291339 293 16320 0 1635.5383 -72584.991 0 -72584.991 178157.13 2962.9531 1092.3572 851.30455 1394.8584 27.768969 59.303275 294 16320 0 1635.5369 -72584.991 0 -72584.991 178157.13 2962.9516 1092.3553 851.30372 1394.8562 27.783037 59.308931 295 16320 0 1635.5356 -72584.991 0 -72584.991 178157.13 2962.9503 1092.354 851.30262 1394.8548 27.796051 59.314489 296 16320 0 1635.535 -72584.991 0 -72584.991 178157.13 2962.9501 1092.3536 851.30124 1394.8557 27.802036 59.317367 297 16320 0 1635.5345 -72584.991 0 -72584.991 178157.13 2962.9498 1092.3527 851.30082 1394.8555 27.805517 59.31864 298 16320 0 1635.5336 -72584.991 0 -72584.991 178157.13 2962.9491 1092.3519 851.29996 1394.855 27.811135 59.321463 299 16320 0 1635.5317 -72584.991 0 -72584.991 178157.13 2962.9469 1092.3506 851.29761 1394.8549 27.826186 59.328025 300 16320 0 1635.5296 -72584.991 0 -72584.991 178157.13 2962.9447 1092.3487 851.29521 1394.8546 27.843593 59.336018 301 16320 0 1635.5228 -72584.991 0 -72584.991 178157.13 2962.939 1092.3424 851.28701 1394.8533 27.89925 59.361347 302 16320 0 1635.5209 -72584.991 0 -72584.991 178157.13 2962.9375 1092.3402 851.28506 1394.8531 27.920838 59.371141 303 16320 0 1635.5209 -72584.991 0 -72584.991 178157.13 2962.9383 1092.3394 851.28494 1394.8543 27.92853 59.37475 304 16320 0 1635.5204 -72584.991 0 -72584.991 178157.13 2962.9395 1092.3388 851.28272 1394.8562 27.936067 59.377768 305 16320 0 1635.5203 -72584.991 0 -72584.991 178157.13 2962.9396 1092.3387 851.28254 1394.8562 27.943431 59.381517 306 16320 0 1635.5201 -72584.991 0 -72584.991 178157.13 2962.9401 1092.3377 851.28247 1394.8564 27.950334 59.383833 307 16320 0 1635.5193 -72584.991 0 -72584.991 178157.13 2962.9409 1092.3359 851.28114 1394.8575 27.960722 59.388535 308 16320 0 1635.5182 -72584.991 0 -72584.991 178157.13 2962.9396 1092.3341 851.28074 1394.8567 27.974816 59.394992 309 16320 0 1635.5164 -72584.991 0 -72584.991 178157.13 2962.9386 1092.3316 851.27908 1394.8567 27.994239 59.403268 310 16320 0 1635.5155 -72584.991 0 -72584.991 178157.13 2962.9384 1092.3301 851.27791 1394.8569 28.007148 59.409697 311 16320 0 1635.5146 -72584.991 0 -72584.991 178157.13 2962.9382 1092.3282 851.27731 1394.8558 28.021512 59.416105 312 16320 0 1635.5119 -72584.991 0 -72584.991 178157.13 2962.9364 1092.3238 851.27544 1394.8528 28.059428 59.434652 313 16320 0 1635.5066 -72584.991 0 -72584.991 178157.13 2962.9322 1092.3171 851.27046 1394.8503 28.119295 59.462704 314 16320 0 1635.5039 -72584.991 0 -72584.991 178157.13 2962.9306 1092.3142 851.26688 1394.8503 28.14216 59.471991 315 16320 0 1635.5022 -72584.991 0 -72584.991 178157.13 2962.9298 1092.3126 851.26413 1394.8506 28.155547 59.478298 316 16320 0 1635.5019 -72584.991 0 -72584.991 178157.13 2962.9299 1092.3125 851.26333 1394.851 28.156983 59.478843 317 16320 0 1635.5018 -72584.991 0 -72584.991 178157.13 2962.9298 1092.3125 851.263 1394.8514 28.157929 59.478698 318 16320 0 1635.5015 -72584.991 0 -72584.991 178157.13 2962.9296 1092.3124 851.26236 1394.8517 28.159655 59.479366 319 16320 0 1635.501 -72584.991 0 -72584.991 178157.13 2962.9294 1092.3123 851.26142 1394.8523 28.161739 59.479399 320 16320 0 1635.5005 -72584.991 0 -72584.991 178157.13 2962.9289 1092.3122 851.2604 1394.8531 28.165945 59.480943 321 16320 0 1635.4997 -72584.991 0 -72584.991 178157.13 2962.9281 1092.312 851.25906 1394.8541 28.17326 59.483727 322 16320 0 1635.4981 -72584.991 0 -72584.991 178157.13 2962.9267 1092.3109 851.25686 1394.8561 28.194098 59.493135 323 16320 0 1635.4935 -72584.991 0 -72584.991 178157.13 2962.9222 1092.3075 851.25068 1394.8606 28.252226 59.51865 324 16320 0 1635.486 -72584.991 0 -72584.991 178157.13 2962.9152 1092.3016 851.24106 1394.8659 28.346468 59.562611 325 16320 0 1635.4846 -72584.991 0 -72584.991 178157.13 2962.9144 1092.3 851.23948 1394.8659 28.362883 59.570407 326 16320 0 1635.4839 -72584.991 0 -72584.991 178157.13 2962.9147 1092.2977 851.2392 1394.8629 28.371252 59.57504 327 16320 0 1635.4829 -72584.991 0 -72584.991 178157.13 2962.9156 1092.2947 851.23849 1394.8587 28.382631 59.582213 328 16320 0 1635.4823 -72584.991 0 -72584.991 178157.13 2962.9163 1092.2927 851.23789 1394.8562 28.389606 59.585934 329 16320 0 1635.4824 -72584.991 0 -72584.991 178157.13 2962.9161 1092.293 851.23797 1394.8565 28.389834 59.585595 330 16320 0 1635.4826 -72584.991 0 -72584.991 178157.13 2962.9157 1092.2937 851.23826 1394.8575 28.394616 59.586841 331 16320 0 1635.4824 -72584.991 0 -72584.991 178157.13 2962.9155 1092.2936 851.2382 1394.8573 28.395611 59.586644 332 16320 0 1635.4818 -72584.991 0 -72584.991 178157.13 2962.9148 1092.2927 851.23789 1394.8562 28.400123 59.588469 333 16320 0 1635.4808 -72584.991 0 -72584.991 178157.13 2962.9145 1092.2909 851.23709 1394.8547 28.407158 59.590328 334 16320 0 1635.4805 -72584.991 0 -72584.991 178157.13 2962.915 1092.29 851.23641 1394.8542 28.411778 59.592312 335 16320 0 1635.4805 -72584.991 0 -72584.991 178157.13 2962.9151 1092.2898 851.23653 1394.854 28.413938 59.593394 336 16320 0 1635.4806 -72584.991 0 -72584.991 178157.13 2962.9154 1092.2889 851.23733 1394.8529 28.422666 59.598119 337 16320 0 1635.4804 -72584.991 0 -72584.991 178157.13 2962.9155 1092.2879 851.23794 1394.8515 28.432139 59.602477 338 16320 0 1635.4801 -72584.991 0 -72584.991 178157.13 2962.9154 1092.2872 851.23773 1394.8509 28.436843 59.604828 339 16320 0 1635.4796 -72584.991 0 -72584.991 178157.13 2962.9154 1092.2866 851.23686 1394.8509 28.437667 59.604973 340 16320 0 1635.4792 -72584.991 0 -72584.991 178157.13 2962.9153 1092.2862 851.23613 1394.8512 28.438677 59.604783 341 16320 0 1635.4787 -72584.991 0 -72584.991 178157.13 2962.9151 1092.2858 851.23528 1394.8514 28.441041 59.605466 342 16320 0 1635.4787 -72584.991 0 -72584.991 178157.13 2962.9151 1092.2858 851.23528 1394.8514 28.441041 59.605466 Loop time of 389.601 on 2 procs for 342 steps with 16320 atoms 66.6% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -72581.6936013122 -72584.9908087477 -72584.9908087477 Force two-norm initial, final = 5.0930882 0.00031999102 Force max component initial, final = 0.47028102 1.6763978e-05 Final line search alpha, max atom move = 0.125 2.0954972e-06 Iterations, force evaluations = 342 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.13 | 298.44 | 334.75 | 210.2 | 76.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 51.931 | 88.155 | 124.38 | 385.8 | 22.63 Output | 0.078361 | 0.10099 | 0.12362 | 7.1 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.906 | | | 0.75 Nlocal: 8160 ave 8160 max 8160 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 10711 ave 10712 max 10710 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: 711770 ave 711780 max 711760 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1423540 Ave neighs/atom = 87.226716 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 22 32 8 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 : 342 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) = 11.36 | 11.36 | 11.36 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 342 16320 0 1635.4787 -72584.991 0 -72584.991 178157.13 2962.9151 1092.2858 851.23528 1394.8514 28.441041 59.605466 343 16320 0 1127.223 -72585.029 0 -72585.029 178186.64 2387.984 614.98764 378.69734 1389.0693 15.94708 44.878259 344 16320 0 692.84381 -72585.059 0 -72585.059 178211.87 1875.7131 216.57334 -13.755017 1381.893 6.9733679 31.608245 345 16320 0 352.99758 -72585.082 0 -72585.082 178231.61 1443.6072 -80.965533 -303.64889 1372.5785 1.6345393 20.152325 346 16320 0 127.85985 -72585.104 0 -72585.104 178244.68 1108.8422 -256.27419 -468.98842 1359.9526 -0.38518704 10.967824 347 16320 0 21.322239 -72585.126 0 -72585.126 178250.83 874.98246 -305.62064 -505.3951 1342.3801 -0.21301843 4.4830846 348 16320 0 -1.2424259 -72585.149 0 -72585.149 178252.09 716.24981 -268.00145 -451.97564 1318.6337 0.38931635 0.82740716 349 16320 0 -0.44854526 -72585.168 0 -72585.168 178252 601.89469 -217.37742 -385.8629 1292.2496 0.51151059 -0.46747152 350 16320 0 -0.36392646 -72585.184 0 -72585.184 178251.95 504.63127 -176.07797 -329.64508 1263.5667 0.51192238 -0.80549938 351 16320 0 -0.29497779 -72585.198 0 -72585.198 178251.91 422.50208 -141.98741 -281.39961 1232.9215 0.4551906 -0.78094257 352 16320 0 -0.25729125 -72585.21 0 -72585.21 178251.87 353.25997 -113.94333 -240.08852 1200.5946 0.38848845 -0.63389841 353 16320 0 -0.23741328 -72585.221 0 -72585.221 178251.84 295.02535 -90.949382 -204.7882 1166.8241 0.32308318 -0.46262834 354 16320 0 -0.2279867 -72585.232 0 -72585.232 178251.8 246.18892 -72.173484 -174.69939 1131.814 0.26527592 -0.3025432 355 16320 0 -0.22395818 -72585.241 0 -72585.241 178251.77 205.3681 -56.915595 -149.12438 1095.7402 0.21552232 -0.16501534 356 16320 0 -0.2220921 -72585.25 0 -72585.25 178251.74 171.37044 -44.585092 -127.45163 1058.7546 0.17373917 -0.051548988 357 16320 0 -0.22039272 -72585.259 0 -72585.259 178251.72 143.16484 -34.682632 -109.14338 1020.9893 0.13892546 0.039553036 358 16320 0 -0.21771864 -72585.267 0 -72585.267 178251.69 119.85834 -26.78568 -93.725817 982.55934 0.11024799 0.11104249 359 16320 0 -0.21350143 -72585.274 0 -72585.274 178251.66 100.67727 -20.536784 -80.78099 943.56456 0.086763712 0.16569656 360 16320 0 -0.20754784 -72585.281 0 -72585.281 178251.64 84.951602 -15.633957 -69.940288 904.09205 0.067722762 0.20612203 361 16320 0 -0.19990443 -72585.288 0 -72585.288 178251.61 72.101938 -11.822708 -60.878943 864.21745 0.052388016 0.23461173 362 16320 0 -0.19075281 -72585.294 0 -72585.294 178251.58 61.628508 -8.8893481 -53.311419 824.0064 0.040176354 0.25319647 363 16320 0 -0.18035266 -72585.3 0 -72585.3 178251.56 53.101749 -6.6553328 -46.987474 783.51562 0.030522642 0.26361834 364 16320 0 -0.16898802 -72585.306 0 -72585.306 178251.54 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0 -72585.356 178251.22 1.0964316 -0.12176682 -1.3376489 1.2138355 -0.97440302 -0.21465473 510 16320 0 -0.15871464 -72585.356 0 -72585.356 178251.22 0.46772823 -0.19459596 -0.74927618 1.9675487 -0.018237795 0.21524938 511 16320 0 0.80292759 -72585.356 0 -72585.356 178251.17 0.8509877 0.80016146 0.7576336 1.7393985 0.035750014 -0.52933528 512 16320 0 -2.0110002 -72585.356 0 -72585.356 178251.33 -2.6422013 -1.9740649 -1.4167343 1.1837218 0.15909184 0.12171203 513 16320 0 -1.5952102 -72585.356 0 -72585.356 178251.3 -2.6841048 -1.5291581 -0.57236781 0.59686604 -0.034751099 0.5593088 514 16320 0 0.65288011 -72585.356 0 -72585.356 178251.17 -0.2089798 0.7065297 1.4610904 0.50762717 -0.068621434 0.12379746 515 16320 0 0.0740596 -72585.356 0 -72585.356 178251.21 -0.25746473 0.094690686 0.38495285 0.34942761 0.10810662 -0.28923102 516 16320 0 -0.24858931 -72585.356 0 -72585.356 178251.23 -0.31436644 -0.24402184 -0.18737964 0.25880919 -0.13279593 0.038942656 517 16320 0 0.38575824 -72585.356 0 -72585.356 178251.19 0.51421592 0.3785903 0.26446851 0.17330579 0.24549084 0.26296353 518 16320 0 1.0194749 -72585.356 0 -72585.356 178251.15 2.0810802 0.95502364 0.022320884 -0.2988595 -0.070203368 -0.11358371 519 16320 0 -1.0834129 -72585.356 0 -72585.356 178251.28 0.085676896 -1.156358 -2.1795577 -0.48087262 -0.012400367 -0.12793799 520 16320 0 0.18694598 -72585.356 0 -72585.356 178251.2 -1.4670325 0.28382545 1.744045 -1.3499719 1.1609701 1.3517493 521 16320 0 0.5896933 -72585.356 0 -72585.356 178251.18 -2.1858701 0.75488766 3.2000623 -1.8167223 -0.62227593 0.45200377 522 16320 0 -3.067835 -72585.356 0 -72585.356 178251.39 -5.3998127 -2.9369245 -0.86676773 -3.1626776 0.23848322 -2.9555862 523 16320 0 1.3086319 -72585.356 0 -72585.356 178251.13 1.5186493 1.2817619 1.1254846 -6.1637826 2.2994577 -3.5141565 524 16320 0 0.92720652 -72585.356 0 -72585.356 178251.16 2.7762414 0.804144 -0.79876588 -7.7600641 -2.5437242 0.21104472 525 16320 0 -0.85718889 -72585.356 0 -72585.356 178251.26 1.5165483 -1.0147894 -3.0733256 -8.3928267 -0.89314653 3.5756074 526 16320 0 -0.058633376 -72585.356 0 -72585.356 178251.21 1.5710535 -0.17556555 -1.5713881 -8.0020761 2.3304803 1.1593857 527 16320 0 0.49278222 -72585.356 0 -72585.356 178251.18 1.138636 0.43812543 -0.098414803 -7.170323 -2.0962404 -2.7532781 528 16320 0 0.38390227 -72585.356 0 -72585.356 178251.19 -2.4456361 0.54441629 3.0529267 -3.9454441 -5.1135411 -6.5995779 529 16320 0 -0.14831029 -72585.356 0 -72585.356 178251.22 -5.860264 0.18841261 5.2269206 -0.86741496 -0.30963922 -4.4359952 530 16320 0 0.18667755 -72585.356 0 -72585.356 178251.2 -3.3882556 0.39801935 3.5502689 -1.2040855 1.6295057 2.0352674 531 16320 0 0.092771321 -72585.356 0 -72585.356 178251.2 -2.2990113 0.23476606 2.3425592 -1.3417589 0.0037308832 2.2480822 532 16320 0 -0.12492132 -72585.356 0 -72585.356 178251.22 -1.6477708 -0.036489596 1.3094965 -1.3581048 -0.5532357 -0.88695481 533 16320 0 -0.021972097 -72585.356 0 -72585.356 178251.21 -1.0059877 0.033525944 0.90654544 -1.3641213 0.29151655 -0.85880437 534 16320 0 0.089069298 -72585.356 0 -72585.356 178251.21 -0.17717959 0.10294277 0.34144471 -1.3271924 -0.1733807 0.57489284 535 16320 0 -0.17985451 -72585.356 0 -72585.356 178251.22 0.3806573 -0.21557581 -0.70464504 -1.1314404 0.01146582 0.64998068 536 16320 0 0.14351141 -72585.356 0 -72585.356 178251.2 0.62364381 0.11270513 -0.30581472 -0.99681286 -0.1251262 -0.13680659 537 16320 0 -0.26240501 -72585.356 0 -72585.356 178251.23 -0.13969666 -0.27209566 -0.37542271 -0.77654267 0.4496519 -0.047481732 538 16320 0 -0.25190849 -72585.356 0 -72585.356 178251.23 -0.75984829 -0.22257203 0.22669485 -0.34740876 0.0041158077 -0.099812269 539 16320 0 1.2588426 -72585.356 0 -72585.356 178251.14 1.0591313 1.271435 1.4459615 -0.24491381 -0.088666695 0.25002979 540 16320 0 1.0553965 -72585.356 0 -72585.356 178251.15 1.5519301 1.0271004 0.58715916 -0.030762388 -0.067206233 0.61210246 541 16320 0 -0.21617632 -72585.356 0 -72585.356 178251.22 0.27299335 -0.24511385 -0.67640846 0.016112959 -0.043457961 0.2351227 542 16320 0 -0.21617632 -72585.356 0 -72585.356 178251.22 0.27299335 -0.24511385 -0.67640846 0.016112959 -0.043457961 0.2351227 Loop time of 250.86 on 2 procs for 200 steps with 16320 atoms 82.6% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -72584.9908087474 -72585.3562937512 -72585.3562937512 Force two-norm initial, final = 378.72143 0.14105592 Force max component initial, final = 329.4671 0.075297429 Final line search alpha, max atom move = 3.2414067e-07 2.440696e-08 Iterations, force evaluations = 200 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.47 | 215.78 | 225.1 | 63.4 | 86.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 24.559 | 33.929 | 43.299 | 160.9 | 13.53 Output | 0.020188 | 0.022174 | 0.024159 | 1.3 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.127 | | | 0.45 Nlocal: 8160 ave 8160 max 8160 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 10709 ave 10711 max 10707 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: 710550 ave 710600 max 710500 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1421100 Ave neighs/atom = 87.077206 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:10:41