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 19.916747) with tilt (0 -0.35998867 0) 1 by 2 by 1 MPI processor grid reading atoms ... 13056 atoms reading velocities ... 13056 velocities read_data CPU = 0.139 seconds Changing box ... triclinic box = (0 0 0) to (69.016176 103.6869 19.916747) with tilt (0 -0.35998867 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 7 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) = 10.33 | 10.33 | 10.33 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 13056 0 1923.9969 -58065.355 0 -58065.355 142525.71 3114.2062 1529.9815 1127.803 1087.6511 -37.573483 -45.21128 1 13056 0 1869.2046 -58066.095 0 -58066.095 142525.71 3080.3896 1479.6154 1047.6087 1111.7303 -36.11586 -44.910448 2 13056 0 1847.4686 -58066.483 0 -58066.483 142525.71 3075.3952 1460.2529 1006.7578 1132.8073 -32.776501 -45.777955 3 13056 0 1837.095 -58066.629 0 -58066.629 142525.71 3074.3159 1451.6412 985.32788 1143.4721 -31.445102 -46.851173 4 13056 0 1833.9992 -58066.742 0 -58066.742 142525.71 3065.4525 1445.2071 991.33802 1140.3868 -28.795979 -46.106622 5 13056 0 1826.2164 -58066.846 0 -58066.846 142525.71 3065.411 1435.1806 978.05754 1153.9847 -24.069646 -45.17561 6 13056 0 1817.9993 -58066.944 0 -58066.944 142525.71 3064.7178 1424.3881 964.89205 1168.3617 -18.316187 -41.986617 7 13056 0 1814.4663 -58066.99 0 -58066.99 142525.71 3059.1664 1417.3106 966.92195 1168.7107 -16.269348 -40.833807 8 13056 0 1809.0963 -58067.033 0 -58067.033 142525.71 3053.8477 1406.6522 966.78902 1173.8444 -13.920912 -39.718769 9 13056 0 1797.4793 -58067.107 0 -58067.107 142525.71 3049.7017 1391.6077 951.12837 1187.5472 -12.533228 -39.601443 10 13056 0 1790.1094 -58067.16 0 -58067.16 142525.71 3043.3316 1379.4666 947.5301 1192.577 -12.261522 -40.987026 11 13056 0 1787.0825 -58067.216 0 -58067.216 142525.71 3034.3391 1370.5081 956.40019 1189.986 -12.587774 -43.192745 12 13056 0 1781.0338 -58067.261 0 -58067.261 142525.71 3029.3783 1359.1726 954.55065 1195.3634 -13.160512 -46.118184 13 13056 0 1772.1015 -58067.32 0 -58067.32 142525.71 3028.9884 1346.3255 940.9905 1209.3681 -13.938057 -49.629794 14 13056 0 1768.8588 -58067.359 0 -58067.359 142525.71 3027.7948 1337.9226 940.85914 1215.1783 -14.925175 -53.184533 15 13056 0 1765.0104 -58067.399 0 -58067.399 142525.71 3025.7052 1328.6843 940.6415 1220.5858 -16.059998 -56.68736 16 13056 0 1760.3776 -58067.434 0 -58067.434 142525.71 3024.7064 1318.7702 937.65625 1229.3578 -17.234871 -60.05615 17 13056 0 1754.0404 -58067.471 0 -58067.471 142525.71 3025.4792 1300.0092 936.63273 1246.8449 -19.057562 -65.995297 18 13056 0 1747.6323 -58067.51 0 -58067.51 142525.71 3026.1621 1281.8876 934.84706 1265.3398 -21.068239 -70.957806 19 13056 0 1742.8611 -58067.553 0 -58067.553 142525.71 3023.2999 1275.6809 929.60241 1269.125 -21.544139 -71.496429 20 13056 0 1741.5256 -58067.564 0 -58067.564 142525.71 3022.2025 1273.551 928.82329 1269.3166 -21.319267 -71.023738 21 13056 0 1738.0039 -58067.577 0 -58067.577 142525.71 3020.1881 1268.5157 925.30802 1271.3265 -21.17601 -70.097905 22 13056 0 1734.2803 -58067.586 0 -58067.586 142525.71 3018.0954 1263.0309 921.71455 1273.2018 -20.980478 -69.060648 23 13056 0 1733.8748 -58067.595 0 -58067.595 142525.71 3017.0031 1262.2024 922.419 1272.802 -21.219495 -69.347273 24 13056 0 1733.9327 -58067.6 0 -58067.6 142525.71 3016.328 1261.7044 923.76567 1273.0768 -21.971513 -70.385183 25 13056 0 1733.4991 -58067.606 0 -58067.606 142525.71 3016.1241 1259.7841 924.58907 1275.048 -23.312767 -72.160652 26 13056 0 1730.5916 -58067.622 0 -58067.622 142525.71 3017.2473 1254.3976 920.12985 1282.2721 -25.836961 -75.177158 27 13056 0 1729.6309 -58067.632 0 -58067.632 142525.71 3016.8054 1252.435 919.65216 1283.8914 -27.020909 -76.533194 28 13056 0 1728.5007 -58067.641 0 -58067.641 142525.71 3015.6766 1250.4292 919.39632 1284.2293 -27.631427 -76.9138 29 13056 0 1726.6557 -58067.65 0 -58067.65 142525.71 3014.7915 1247.76 917.41555 1286.1972 -28.530455 -77.432288 30 13056 0 1724.9584 -58067.657 0 -58067.657 142525.71 3013.9627 1244.8663 916.04621 1287.9927 -29.469601 -77.876015 31 13056 0 1721.1883 -58067.673 0 -58067.673 142525.71 3011.2915 1237.4883 914.78507 1292.6038 -33.435744 -80.721562 32 13056 0 1710.4071 -58067.71 0 -58067.71 142525.71 3006.6906 1215.0982 909.43237 1310.3925 -45.582921 -89.750652 33 13056 0 1700.6717 -58067.749 0 -58067.749 142525.71 3003.5424 1193.5698 904.90302 1330.5096 -58.366645 -100.57742 34 13056 0 1696.369 -58067.792 0 -58067.792 142525.71 3003.2275 1185.2087 900.67079 1341.5778 -62.844257 -105.2534 35 13056 0 1694.1421 -58067.809 0 -58067.809 142525.71 3003.0487 1181.3735 898.00414 1346.7735 -64.865938 -107.38679 36 13056 0 1693.6181 -58067.819 0 -58067.819 142525.71 3002.0033 1180.6238 898.22723 1346.0323 -64.625262 -107.02017 37 13056 0 1693.3683 -58067.823 0 -58067.823 142525.71 3001.399 1180.3355 898.37047 1345.5343 -64.088817 -106.23872 38 13056 0 1693.0519 -58067.825 0 -58067.825 142525.71 3001.365 1179.9786 897.81209 1345.7084 -63.577002 -105.40975 39 13056 0 1692.1854 -58067.828 0 -58067.828 142525.71 3000.8218 1179.204 896.53037 1345.8977 -62.204648 -103.08288 40 13056 0 1692.027 -58067.83 0 -58067.83 142525.71 3000.358 1179.0394 896.68366 1345.675 -62.062236 -102.66882 41 13056 0 1691.6918 -58067.832 0 -58067.832 142525.71 2999.9392 1178.5187 896.61757 1345.787 -61.900096 -101.89301 42 13056 0 1691.0835 -58067.834 0 -58067.834 142525.71 2999.6096 1177.7996 895.84136 1346.4876 -61.706476 -100.88678 43 13056 0 1689.4847 -58067.842 0 -58067.842 142525.71 2997.4651 1174.917 896.07199 1347.2026 -60.727898 -95.310948 44 13056 0 1686.0769 -58067.854 0 -58067.854 142525.71 2993.7014 1169.1252 895.40423 1349.5421 -58.317616 -83.506281 45 13056 0 1683.2867 -58067.864 0 -58067.864 142525.71 2991.936 1164.9602 892.96401 1352.0757 -56.712842 -75.872091 46 13056 0 1680.8501 -58067.873 0 -58067.873 142525.71 2989.4711 1160.8454 892.2337 1353.7387 -54.609344 -65.540558 47 13056 0 1679.6085 -58067.883 0 -58067.883 142525.71 2988.0462 1159.139 891.64035 1354.1946 -54.043405 -61.811041 48 13056 0 1679.1648 -58067.886 0 -58067.886 142525.71 2988.1736 1158.6611 890.65956 1354.8222 -54.303409 -61.821844 49 13056 0 1679.0158 -58067.888 0 -58067.888 142525.71 2988.3238 1158.1445 890.57914 1355.4909 -55.228768 -61.806142 50 13056 0 1678.2447 -58067.892 0 -58067.892 142525.71 2989.1472 1156.5451 889.04175 1357.7022 -57.248777 -61.817711 51 13056 0 1677.7241 -58067.895 0 -58067.895 142525.71 2989.5822 1155.2925 888.29762 1359.3726 -58.581502 -61.532834 52 13056 0 1677.6293 -58067.898 0 -58067.898 142525.71 2989.6272 1154.3229 888.93785 1360.0377 -59.837729 -61.107982 53 13056 0 1677.1135 -58067.901 0 -58067.901 142525.71 2989.9001 1152.8401 888.6002 1361.4017 -61.111103 -60.307824 54 13056 0 1676.3674 -58067.903 0 -58067.903 142525.71 2990.0133 1151.7673 887.32147 1362.5098 -61.35187 -59.770304 55 13056 0 1675.9996 -58067.904 0 -58067.904 142525.71 2989.7504 1151.1097 887.13863 1362.8333 -61.533063 -59.310248 56 13056 0 1676.0662 -58067.905 0 -58067.905 142525.71 2989.3845 1151.1012 887.7128 1362.4501 -61.51582 -59.166133 57 13056 0 1675.6622 -58067.906 0 -58067.906 142525.71 2989.0908 1150.4795 887.41616 1362.6893 -61.26395 -58.385424 58 13056 0 1674.4989 -58067.908 0 -58067.908 142525.71 2988.3683 1148.6556 886.47272 1363.4613 -60.631663 -56.067978 59 13056 0 1673.2528 -58067.912 0 -58067.912 142525.71 2987.8664 1146.6513 885.24079 1364.403 -59.936738 -53.586386 60 13056 0 1672.3061 -58067.914 0 -58067.914 142525.71 2987.5055 1145.2206 884.19212 1365.3675 -59.532222 -51.676385 61 13056 0 1670.847 -58067.916 0 -58067.916 142525.71 2986.9683 1142.6062 882.96634 1366.9792 -58.765153 -47.699599 62 13056 0 1670.1415 -58067.919 0 -58067.919 142525.71 2986.5719 1141.1443 882.70839 1367.6011 -58.410619 -45.541229 63 13056 0 1669.654 -58067.923 0 -58067.923 142525.71 2986.4204 1140.1003 882.44138 1368.2028 -58.476503 -44.30361 64 13056 0 1669.3681 -58067.924 0 -58067.924 142525.71 2986.5932 1139.448 882.06315 1368.7695 -58.527842 -43.582736 65 13056 0 1669.1467 -58067.926 0 -58067.926 142525.71 2986.7122 1138.9727 881.75523 1369.3367 -58.634685 -43.117343 66 13056 0 1669.1311 -58067.926 0 -58067.926 142525.71 2986.6668 1138.7837 881.94273 1369.4585 -58.775221 -42.821821 67 13056 0 1669.0604 -58067.927 0 -58067.927 142525.71 2986.7097 1138.1005 882.37095 1369.9612 -59.041351 -41.660712 68 13056 0 1668.8165 -58067.928 0 -58067.928 142525.71 2986.7847 1137.3915 882.27339 1370.5759 -59.114092 -40.676997 69 13056 0 1668.5211 -58067.93 0 -58067.93 142525.71 2986.9075 1136.7594 881.89652 1371.255 -59.133481 -39.810784 70 13056 0 1668.3613 -58067.931 0 -58067.931 142525.71 2986.9546 1136.3026 881.82677 1371.5643 -59.035707 -39.033546 71 13056 0 1668.3288 -58067.931 0 -58067.931 142525.71 2986.8471 1136.2179 881.9214 1371.4873 -58.93106 -38.836764 72 13056 0 1668.1753 -58067.932 0 -58067.932 142525.71 2986.6884 1136.0189 881.81848 1371.5723 -58.769678 -38.486207 73 13056 0 1667.648 -58067.932 0 -58067.932 142525.71 2986.3483 1135.2888 881.30698 1371.9872 -58.058289 -37.027359 74 13056 0 1666.1659 -58067.933 0 -58067.933 142525.71 2985.2644 1133.1844 880.04888 1373.0586 -55.971068 -32.562913 75 13056 0 1665.0816 -58067.936 0 -58067.936 142525.71 2984.3034 1131.5831 879.35838 1373.6075 -54.604322 -29.387982 76 13056 0 1664.2326 -58067.939 0 -58067.939 142525.71 2983.8174 1130.0832 878.79723 1374.1086 -53.552643 -26.691891 77 13056 0 1663.7741 -58067.94 0 -58067.94 142525.71 2983.9609 1129.3476 878.01377 1375.0151 -53.218391 -25.526494 78 13056 0 1662.8072 -58067.944 0 -58067.944 142525.71 2984.2671 1127.2774 876.87714 1377.0649 -52.420065 -21.823097 79 13056 0 1662.3448 -58067.947 0 -58067.947 142525.71 2983.7622 1125.7049 877.56737 1377.6614 -51.623489 -18.348243 80 13056 0 1661.4992 -58067.95 0 -58067.95 142525.71 2983.3241 1123.5264 877.64708 1379.152 -50.608777 -13.927181 81 13056 0 1661.0362 -58067.952 0 -58067.952 142525.71 2983.2862 1122.8864 876.9359 1380.0369 -50.199802 -12.834143 82 13056 0 1660.8021 -58067.953 0 -58067.953 142525.71 2983.0517 1122.6582 876.69637 1380.2572 -49.779402 -12.225843 83 13056 0 1660.5398 -58067.954 0 -58067.954 142525.71 2982.7615 1122.34 876.51781 1380.264 -49.42329 -11.806243 84 13056 0 1660.2299 -58067.954 0 -58067.954 142525.71 2982.2992 1122.0572 876.33327 1380.3188 -48.814032 -11.142764 85 13056 0 1659.6131 -58067.956 0 -58067.956 142525.71 2981.5395 1121.5178 875.78206 1380.4541 -47.792205 -10.021967 86 13056 0 1659.5034 -58067.956 0 -58067.956 142525.71 2981.444 1121.4134 875.6528 1380.4259 -47.720148 -9.8816988 87 13056 0 1659.1732 -58067.956 0 -58067.956 142525.71 2981.2372 1121.092 875.1904 1380.6024 -47.211247 -9.0438029 88 13056 0 1658.8324 -58067.957 0 -58067.957 142525.71 2981.1385 1120.6803 874.67843 1380.8561 -46.733268 -8.2671729 89 13056 0 1658.7851 -58067.957 0 -58067.957 142525.71 2981.1509 1120.5559 874.64838 1380.9406 -46.660633 -8.1802707 90 13056 0 1658.7897 -58067.957 0 -58067.957 142525.71 2981.1272 1120.4986 874.74325 1381.1327 -46.405866 -7.870875 91 13056 0 1658.7325 -58067.958 0 -58067.958 142525.71 2981.053 1120.3621 874.78238 1381.4245 -46.027748 -7.4153783 92 13056 0 1658.5644 -58067.958 0 -58067.958 142525.71 2980.5716 1120.1403 874.98135 1381.7772 -45.04969 -6.2007312 93 13056 0 1658.2379 -58067.959 0 -58067.959 142525.71 2980.1217 1119.7109 874.88113 1382.0398 -44.131895 -4.9848001 94 13056 0 1657.5297 -58067.96 0 -58067.96 142525.71 2979.4765 1118.8093 874.30338 1382.4092 -42.806978 -3.1627473 95 13056 0 1655.9267 -58067.962 0 -58067.962 142525.71 2978.3673 1116.8718 872.54096 1383.4317 -40.026088 0.75627653 96 13056 0 1654.7934 -58067.964 0 -58067.964 142525.71 2977.579 1115.6903 871.11086 1384.503 -37.952085 3.6032904 97 13056 0 1654.5091 -58067.966 0 -58067.966 142525.71 2977.2743 1115.3279 870.92497 1384.867 -37.134916 4.6728445 98 13056 0 1654.4064 -58067.967 0 -58067.967 142525.71 2977.1782 1115.0188 871.02219 1385.0998 -36.528784 5.4413435 99 13056 0 1654.3839 -58067.968 0 -58067.968 142525.71 2977.1071 1115.0131 871.03147 1385.2992 -36.210417 5.7968443 100 13056 0 1654.3775 -58067.968 0 -58067.968 142525.71 2977.0608 1114.9724 871.09918 1385.4364 -35.9122 6.1330103 101 13056 0 1654.3622 -58067.968 0 -58067.968 142525.71 2977.0536 1114.9151 871.11795 1385.4374 -35.851037 6.1999564 102 13056 0 1654.2262 -58067.968 0 -58067.968 142525.71 2976.999 1114.7493 870.9303 1385.5506 -35.580773 6.4923412 103 13056 0 1653.8898 -58067.969 0 -58067.969 142525.71 2976.8094 1114.3213 870.53886 1385.7839 -34.830064 7.3325376 104 13056 0 1653.7609 -58067.969 0 -58067.969 142525.71 2976.5762 1114.1726 870.53393 1385.8627 -34.314503 7.9041161 105 13056 0 1653.5582 -58067.97 0 -58067.97 142525.71 2976.3226 1113.9948 870.3571 1386.1085 -33.572548 8.7121795 106 13056 0 1652.9502 -58067.971 0 -58067.971 142525.71 2975.7601 1113.2113 869.87925 1386.8797 -31.141082 11.380906 107 13056 0 1652.6408 -58067.971 0 -58067.971 142525.71 2975.3576 1112.7546 869.81033 1387.2581 -29.659373 12.957986 108 13056 0 1652.3704 -58067.972 0 -58067.972 142525.71 2975.1338 1112.4965 869.48086 1387.4825 -29.148651 13.422017 109 13056 0 1652.1691 -58067.973 0 -58067.973 142525.71 2975.0633 1112.2717 869.1722 1387.5796 -28.933566 13.634406 110 13056 0 1652.1276 -58067.973 0 -58067.973 142525.71 2975.0158 1112.1919 869.17521 1387.5287 -28.87695 13.682431 111 13056 0 1651.9998 -58067.973 0 -58067.973 142525.71 2974.8943 1112.0382 869.06688 1387.4854 -28.657311 13.88161 112 13056 0 1651.773 -58067.974 0 -58067.974 142525.71 2974.6668 1111.8307 868.82148 1387.5143 -28.231439 14.259634 113 13056 0 1651.4046 -58067.974 0 -58067.974 142525.71 2974.3699 1111.4779 868.36606 1387.6968 -27.436569 14.990693 114 13056 0 1651.3086 -58067.974 0 -58067.974 142525.71 2974.302 1111.3135 868.31034 1387.8635 -26.942916 15.454133 115 13056 0 1651.1701 -58067.975 0 -58067.975 142525.71 2974.1675 1111.1149 868.22794 1388.2131 -26.101584 16.251846 116 13056 0 1651.0066 -58067.975 0 -58067.975 142525.71 2974.0158 1110.9337 868.07037 1388.4298 -25.446288 16.903383 117 13056 0 1650.7908 -58067.976 0 -58067.976 142525.71 2973.6921 1110.6692 868.01113 1388.6545 -24.325088 17.967669 118 13056 0 1650.6192 -58067.976 0 -58067.976 142525.71 2973.4848 1110.4408 867.93195 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24.898531 57.98459 257 13056 0 1635.9373 -58067.993 0 -58067.993 142525.71 2963.1537 1092.8597 851.79863 1394.8438 24.936016 58.004286 258 13056 0 1635.9329 -58067.993 0 -58067.993 142525.71 2963.1543 1092.8525 851.79185 1394.8455 24.95679 58.013378 259 13056 0 1635.9268 -58067.993 0 -58067.993 142525.71 2963.1562 1092.8428 851.78135 1394.8502 24.988159 58.030112 260 13056 0 1635.9109 -58067.993 0 -58067.993 142525.71 2963.1542 1092.808 851.77046 1394.8476 25.128321 58.09636 261 13056 0 1635.8828 -58067.993 0 -58067.993 142525.71 2963.1496 1092.753 851.74588 1394.8472 25.367839 58.216244 262 13056 0 1635.8593 -58067.993 0 -58067.993 142525.71 2963.1518 1092.7146 851.71143 1394.8581 25.543118 58.297964 263 13056 0 1635.8373 -58067.993 0 -58067.993 142525.71 2963.1458 1092.6861 851.68 1394.8656 25.682187 58.367111 264 13056 0 1635.8349 -58067.993 0 -58067.993 142525.71 2963.1421 1092.6782 851.68438 1394.8584 25.724358 58.384664 265 13056 0 1635.8253 -58067.993 0 -58067.993 142525.71 2963.137 1092.6757 851.66331 1394.8651 25.752221 58.395564 266 13056 0 1635.8154 -58067.993 0 -58067.993 142525.71 2963.1236 1092.6748 851.64768 1394.8642 25.788769 58.405606 267 13056 0 1635.8094 -58067.993 0 -58067.993 142525.71 2963.1113 1092.6752 851.64165 1394.8597 25.807756 58.410199 268 13056 0 1635.8041 -58067.993 0 -58067.993 142525.71 2963.105 1092.6738 851.63344 1394.8577 25.811898 58.411016 269 13056 0 1635.8016 -58067.993 0 -58067.993 142525.71 2963.1014 1092.6721 851.63124 1394.8548 25.816315 58.411129 270 13056 0 1635.8013 -58067.993 0 -58067.993 142525.71 2963.1007 1092.6721 851.63105 1394.8561 25.821145 58.412473 271 13056 0 1635.7989 -58067.993 0 -58067.993 142525.71 2963.0995 1092.6713 851.62591 1394.8588 25.829315 58.4162 272 13056 0 1635.7974 -58067.993 0 -58067.993 142525.71 2963.0973 1092.6693 851.62546 1394.8557 25.838227 58.420311 273 13056 0 1635.7947 -58067.993 0 -58067.993 142525.71 2963.0946 1092.6666 851.62291 1394.8529 25.855839 58.428162 274 13056 0 1635.7793 -58067.993 0 -58067.993 142525.71 2963.0846 1092.659 851.59422 1394.8562 25.922303 58.460201 275 13056 0 1635.753 -58067.993 0 -58067.993 142525.71 2963.0581 1092.6392 851.56167 1394.8521 26.092184 58.543756 276 13056 0 1635.7254 -58067.993 0 -58067.993 142525.71 2963.039 1092.609 851.52838 1394.8479 26.291385 58.636415 277 13056 0 1635.7185 -58067.993 0 -58067.993 142525.71 2963.0409 1092.6032 851.51134 1394.8542 26.316411 58.649391 278 13056 0 1635.7127 -58067.993 0 -58067.993 142525.71 2963.0381 1092.5967 851.50325 1394.8545 26.339304 58.655298 279 13056 0 1635.7052 -58067.993 0 -58067.993 142525.71 2963.0349 1092.5868 851.49385 1394.856 26.371467 58.67039 280 13056 0 1635.6963 -58067.993 0 -58067.993 142525.71 2963.0306 1092.5705 851.48777 1394.8561 26.416208 58.684675 281 13056 0 1635.697 -58067.993 0 -58067.993 142525.71 2963.0306 1092.5676 851.49289 1394.8546 26.426037 58.688396 282 13056 0 1635.6974 -58067.993 0 -58067.993 142525.71 2963.0329 1092.5667 851.4926 1394.8572 26.43184 58.69293 283 13056 0 1635.7001 -58067.993 0 -58067.993 142525.71 2963.0359 1092.5648 851.49952 1394.856 26.44061 58.696474 284 13056 0 1635.7028 -58067.993 0 -58067.993 142525.71 2963.0416 1092.5617 851.50498 1394.8572 26.458498 58.707473 285 13056 0 1635.702 -58067.993 0 -58067.993 142525.71 2963.0426 1092.5611 851.5023 1394.8589 26.463356 58.710426 286 13056 0 1635.7014 -58067.993 0 -58067.993 142525.71 2963.042 1092.5602 851.50198 1394.8581 26.469266 58.712536 287 13056 0 1635.6998 -58067.993 0 -58067.993 142525.71 2963.0412 1092.559 851.49918 1394.8586 26.474875 58.715589 288 13056 0 1635.692 -58067.993 0 -58067.993 142525.71 2963.0348 1092.5492 851.4921 1394.8549 26.516305 58.729565 289 13056 0 1635.6795 -58067.993 0 -58067.993 142525.71 2963.0257 1092.5348 851.47796 1394.8519 26.581855 58.756653 290 13056 0 1635.6728 -58067.993 0 -58067.993 142525.71 2963.0231 1092.5289 851.46654 1394.855 26.61555 58.775904 291 13056 0 1635.6633 -58067.993 0 -58067.993 142525.71 2963.0231 1092.5159 851.45085 1394.8628 26.701083 58.813281 292 13056 0 1635.6617 -58067.993 0 -58067.993 142525.71 2963.0227 1092.5074 851.45496 1394.8609 26.7534 58.835936 293 13056 0 1635.6634 -58067.993 0 -58067.993 142525.71 2963.022 1092.5055 851.46278 1394.8572 26.765122 58.843667 294 13056 0 1635.6637 -58067.993 0 -58067.993 142525.71 2963.022 1092.5046 851.46467 1394.8565 26.772462 58.845609 295 13056 0 1635.6626 -58067.993 0 -58067.993 142525.71 2963.0223 1092.5047 851.46074 1394.8583 26.774016 58.84598 296 13056 0 1635.6617 -58067.993 0 -58067.993 142525.71 2963.0224 1092.504 851.45863 1394.8586 26.777285 58.849117 297 13056 0 1635.6598 -58067.993 0 -58067.993 142525.71 2963.0226 1092.5023 851.45442 1394.859 26.783801 58.852261 298 13056 0 1635.6595 -58067.993 0 -58067.993 142525.71 2963.0219 1092.5005 851.45602 1394.8569 26.794604 58.858189 299 13056 0 1635.6586 -58067.993 0 -58067.993 142525.71 2963.0204 1092.4982 851.45713 1394.8545 26.814802 58.87034 300 13056 0 1635.6546 -58067.993 0 -58067.993 142525.71 2963.0189 1092.4968 851.448 1394.8571 26.834973 58.880127 301 13056 0 1635.6506 -58067.993 0 -58067.993 142525.71 2963.0174 1092.4952 851.43914 1394.859 26.85071 58.889311 302 13056 0 1635.6473 -58067.993 0 -58067.993 142525.71 2963.0147 1092.4918 851.43545 1394.8569 26.871047 58.89795 303 13056 0 1635.642 -58067.993 0 -58067.993 142525.71 2963.0088 1092.4868 851.43043 1394.8547 26.909669 58.914795 304 13056 0 1635.6342 -58067.993 0 -58067.993 142525.71 2963.0022 1092.4827 851.41763 1394.8578 26.95119 58.933263 305 13056 0 1635.622 -58067.993 0 -58067.993 142525.71 2962.9908 1092.4732 851.40198 1394.8572 27.029067 58.965468 306 13056 0 1635.6005 -58067.993 0 -58067.993 142525.71 2962.9752 1092.4552 851.37114 1394.8565 27.162171 59.02466 307 13056 0 1635.5795 -58067.993 0 -58067.993 142525.71 2962.9642 1092.435 851.33923 1394.8566 27.295528 59.085128 308 13056 0 1635.5646 -58067.993 0 -58067.993 142525.71 2962.9532 1092.4137 851.3268 1394.8518 27.428215 59.14372 309 13056 0 1635.5529 -58067.993 0 -58067.993 142525.71 2962.9461 1092.399 851.31352 1394.8559 27.525542 59.190722 310 13056 0 1635.5453 -58067.993 0 -58067.993 142525.71 2962.9457 1092.3888 851.30137 1394.86 27.593141 59.221497 311 13056 0 1635.5307 -58067.993 0 -58067.993 142525.71 2962.9507 1092.3562 851.28525 1394.8585 27.80163 59.324945 312 13056 0 1635.5111 -58067.993 0 -58067.993 142525.71 2962.9494 1092.3188 851.26508 1394.8589 28.03126 59.433955 313 13056 0 1635.4946 -58067.993 0 -58067.993 142525.71 2962.9395 1092.2944 851.25003 1394.8616 28.17524 59.500836 314 13056 0 1635.4833 -58067.993 0 -58067.993 142525.71 2962.93 1092.2791 851.24092 1394.8598 28.262695 59.538965 315 13056 0 1635.4768 -58067.993 0 -58067.993 142525.71 2962.926 1092.2729 851.23153 1394.8598 28.294978 59.55191 316 13056 0 1635.4738 -58067.993 0 -58067.993 142525.71 2962.9238 1092.2726 851.225 1394.8596 28.29576 59.551484 317 13056 0 1635.4718 -58067.993 0 -58067.993 142525.71 2962.92 1092.2732 851.22228 1394.8581 28.297381 59.54886 318 13056 0 1635.4672 -58067.993 0 -58067.993 142525.71 2962.9125 1092.2743 851.21475 1394.8584 28.301511 59.547648 319 13056 0 1635.466 -58067.993 0 -58067.993 142525.71 2962.9105 1092.274 851.21357 1394.8582 28.302719 59.547158 320 13056 0 1635.4668 -58067.993 0 -58067.993 142525.71 2962.9101 1092.2735 851.21673 1394.8568 28.304298 59.547611 321 13056 0 1635.4667 -58067.993 0 -58067.993 142525.71 2962.9101 1092.2732 851.21683 1394.8569 28.305663 59.548193 322 13056 0 1635.4663 -58067.993 0 -58067.993 142525.71 2962.9106 1092.2734 851.21475 1394.8578 28.307051 59.548959 323 13056 0 1635.4664 -58067.993 0 -58067.993 142525.71 2962.911 1092.2734 851.21481 1394.8576 28.310226 59.550301 324 13056 0 1635.4666 -58067.993 0 -58067.993 142525.71 2962.9109 1092.2729 851.2162 1394.8567 28.313167 59.551535 325 13056 0 1635.4662 -58067.993 0 -58067.993 142525.71 2962.9108 1092.2724 851.21539 1394.857 28.31788 59.553635 326 13056 0 1635.466 -58067.993 0 -58067.993 142525.71 2962.9102 1092.2716 851.21621 1394.8562 28.327356 59.55762 327 13056 0 1635.466 -58067.993 0 -58067.993 142525.71 2962.9101 1092.2708 851.21698 1394.8549 28.3351 59.56083 328 13056 0 1635.4649 -58067.993 0 -58067.993 142525.71 2962.9106 1092.2702 851.2139 1394.8556 28.340926 59.563586 329 13056 0 1635.4646 -58067.993 0 -58067.993 142525.71 2962.9108 1092.2699 851.21323 1394.8555 28.345664 59.565679 330 13056 0 1635.4651 -58067.993 0 -58067.993 142525.71 2962.9104 1092.2699 851.21488 1394.8548 28.347283 59.566243 331 13056 0 1635.465 -58067.993 0 -58067.993 142525.71 2962.9101 1092.2697 851.21509 1394.8549 28.348915 59.566968 332 13056 0 1635.4649 -58067.993 0 -58067.993 142525.71 2962.9099 1092.2692 851.21575 1394.8544 28.352662 59.568607 333 13056 0 1635.464 -58067.993 0 -58067.993 142525.71 2962.9093 1092.2676 851.21516 1394.8541 28.368479 59.575805 334 13056 0 1635.4634 -58067.993 0 -58067.993 142525.71 2962.9095 1092.2669 851.21391 1394.8546 28.380993 59.581639 335 13056 0 1635.4631 -58067.993 0 -58067.993 142525.71 2962.9096 1092.266 851.2135 1394.8546 28.396906 59.589012 336 13056 0 1635.4633 -58067.993 0 -58067.993 142525.71 2962.9099 1092.2653 851.21456 1394.8538 28.407625 59.594001 337 13056 0 1635.463 -58067.993 0 -58067.993 142525.71 2962.9098 1092.264 851.21533 1394.8529 28.432973 59.60584 338 13056 0 1635.4622 -58067.993 0 -58067.993 142525.71 2962.909 1092.2594 851.21819 1394.8502 28.522213 59.646716 339 13056 0 1635.46 -58067.993 0 -58067.993 142525.71 2962.9091 1092.2557 851.21521 1394.8499 28.603205 59.683631 340 13056 0 1635.4579 -58067.993 0 -58067.993 142525.71 2962.9092 1092.2545 851.21003 1394.8505 28.643172 59.701799 341 13056 0 1635.4571 -58067.993 0 -58067.993 142525.71 2962.9087 1092.2539 851.20877 1394.8497 28.669481 59.713298 342 13056 0 1635.4572 -58067.993 0 -58067.993 142525.71 2962.9077 1092.2539 851.21014 1394.849 28.673257 59.714537 343 13056 0 1635.457 -58067.993 0 -58067.993 142525.71 2962.9069 1092.254 851.20995 1394.8491 28.673774 59.714531 344 13056 0 1635.4566 -58067.993 0 -58067.993 142525.71 2962.9052 1092.2545 851.21016 1394.8485 28.673992 59.713794 345 13056 0 1635.4558 -58067.993 0 -58067.993 142525.71 2962.9031 1092.2551 851.20931 1394.8482 28.674386 59.713136 346 13056 0 1635.4555 -58067.993 0 -58067.993 142525.71 2962.9031 1092.2551 851.20839 1394.8485 28.674609 59.713275 347 13056 0 1635.4555 -58067.993 0 -58067.993 142525.71 2962.9031 1092.2551 851.20839 1394.8485 28.674609 59.713275 Loop time of 438.649 on 2 procs for 347 steps with 13056 atoms 56.7% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -58065.3548810471 -58067.9926475312 -58067.9926475312 Force two-norm initial, final = 4.5553966 0.00024824823 Force max component initial, final = 0.47028102 2.2001425e-05 Final line search alpha, max atom move = 0.125 2.7501781e-06 Iterations, force evaluations = 347 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.82 | 306.47 | 358.13 | 295.1 | 69.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 75.483 | 126.76 | 178.05 | 455.5 | 28.90 Output | 0.75513 | 0.75837 | 0.76162 | 0.4 | 0.17 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.654 | | | 1.06 Nlocal: 6528 ave 6528 max 6528 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 9889 ave 9890 max 9888 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: 569416 ave 569424 max 569408 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1138832 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 7 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 : 347 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) = 10.58 | 10.58 | 10.58 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 347 13056 0 1635.4555 -58067.993 0 -58067.993 142525.71 2962.9031 1092.2551 851.20839 1394.8485 28.674609 59.713275 348 13056 0 1127.2026 -58068.024 0 -58068.024 142549.31 2388.0358 614.96183 378.61008 1389.1264 8.8820235 37.361932 349 13056 0 692.84164 -58068.047 0 -58068.047 142569.49 1875.769 216.56605 -13.81014 1381.9791 0.34672153 21.099986 350 13056 0 353.0076 -58068.066 0 -58068.066 142585.29 1443.6341 -80.961976 -303.6493 1372.6668 -1.2073356 9.9903441 351 13056 0 127.86815 -58068.083 0 -58068.083 142595.74 1108.8406 -256.27338 -468.96273 1360.0226 -0.18778236 3.1170831 352 13056 0 21.323587 -58068.101 0 -58068.101 142600.67 874.97721 -305.62616 -505.38028 1342.4199 0.41673318 -0.28312239 353 13056 0 -1.2419573 -58068.119 0 -58068.119 142601.67 716.26107 -268.00864 -451.97831 1318.6448 0.46101758 -1.0461011 354 13056 0 -0.44870205 -58068.134 0 -58068.134 142601.6 601.90941 -217.3843 -385.87121 1292.2466 0.4287516 -0.8466801 355 13056 0 -0.36396252 -58068.147 0 -58068.147 142601.56 504.64561 -176.08336 -329.65414 1263.559 0.31796664 -0.66657044 356 13056 0 -0.29497957 -58068.158 0 -58068.158 142601.52 422.51321 -141.99151 -281.40663 1232.9128 0.30838671 -0.48098188 357 13056 0 -0.25728094 -58068.168 0 -58068.168 142601.49 353.26889 -113.9464 -240.09434 1200.5864 0.20184862 -0.36127493 358 13056 0 -0.23739742 -58068.177 0 -58068.177 142601.47 295.03106 -90.95166 -204.7916 1166.8166 0.23073694 -0.21894832 359 13056 0 -0.22797729 -58068.185 0 -58068.185 142601.44 246.19366 -72.175162 -174.70243 1131.8076 0.10396911 -0.15631112 360 13056 0 -0.22394212 -58068.193 0 -58068.193 142601.42 205.37003 -56.916815 -149.12504 1095.7342 0.19981425 -0.032507034 361 13056 0 -0.22209385 -58068.2 0 -58068.2 142601.39 171.3732 -44.585987 -127.4535 1058.7496 -0.0056267223 -0.035486769 362 13056 0 -0.22037063 -58068.207 0 -58068.207 142601.37 143.16386 -34.683252 -109.14172 1020.9844 0.25034413 0.11498511 363 13056 0 -0.21774466 -58068.213 0 -58068.213 142601.35 119.86159 -26.786156 -93.728672 982.55544 -0.21399742 -0.009453246 364 13056 0 -0.21344281 -58068.219 0 -58068.219 142601.33 100.67195 -20.537044 -80.775236 943.55974 0.54243747 0.30049214 365 13056 0 -0.20765552 -58068.225 0 -58068.225 142601.31 84.961102 -15.634274 -69.949795 904.08962 -0.87948328 -0.19266056 366 13056 0 -0.19966332 -58068.23 0 -58068.23 142601.29 72.08193 -11.822606 -60.858314 864.21095 1.8682692 0.82741975 367 13056 0 -0.19122305 -58068.235 0 -58068.235 142601.27 61.669847 -8.8898673 -53.353649 824.00878 -3.8975927 -1.264551 368 13056 0 -0.17889674 -58068.24 0 -58068.24 142601.25 53.005719 -6.6536817 -46.888728 783.49892 8.9863456 3.4441286 369 13056 0 -0.17055425 -58068.245 0 -58068.245 142601.23 46.388864 -4.972648 -41.927879 742.82469 -22.007958 -7.8684211 370 13056 0 -0.13895014 -58068.249 0 -58068.249 142601.21 39.852867 -3.6815484 -36.588169 701.81218 55.904637 20.582333 371 13056 0 -0.14962069 -58068.253 0 -58068.253 142601.19 36.156464 -2.6701943 -33.935132 660.97531 -66.972648 -24.305088 372 13056 0 -0.15110442 -58068.257 0 -58068.257 142601.17 31.031702 -1.8506632 -29.634352 619.75143 -2.3847656 -0.70727515 373 13056 0 -0.096546191 -58068.261 0 -58068.261 142601.15 27.984781 -1.4301555 -26.844264 578.40656 8.0401609 3.0845069 374 13056 0 -0.13898836 -58068.264 0 -58068.264 142601.14 25.70457 -1.1988415 -24.922693 537.06693 -29.516631 -10.644817 375 13056 0 -0.019279365 -58068.267 0 -58068.267 142601.12 22.045146 -0.83804905 -21.264935 495.48272 93.988867 34.503149 376 13056 0 -0.043674098 -58068.27 0 -58068.27 142601.11 20.233716 -0.68272139 -19.682016 454.06535 42.520795 15.662475 377 13056 0 -0.088114508 -58068.271 0 -58068.271 142601.1 20.55486 -0.66861572 -20.150588 433.4899 -83.941446 -30.594994 378 13056 0 -0.13984164 -58068.273 0 -58068.273 142601.09 18.623071 -0.62315387 -18.419442 391.96519 -93.382589 -34.034829 379 13056 0 -0.13552601 -58068.274 0 -58068.274 142601.09 17.398415 -0.63363441 -17.171359 384.98678 -7.1091705 -2.4711167 380 13056 0 0.13738555 -58068.276 0 -58068.276 142601.06 15.201258 -0.26921229 -14.519889 343.36184 42.726377 15.677522 381 13056 0 -0.10319432 -58068.278 0 -58068.278 142601.06 14.668787 -0.39652123 -14.581849 302.01216 -109.64487 -40.066199 382 13056 0 -0.26476174 -58068.278 0 -58068.278 142601.06 13.068456 -0.42819172 -13.434549 260.51633 -156.96749 -57.354769 383 13056 0 -0.37052367 -58068.281 0 -58068.281 142601.04 9.2862751 -0.52300988 -9.8748363 218.60285 11.461793 4.3583319 384 13056 0 0.93686121 -58068.283 0 -58068.283 142600.97 8.9524024 0.8171172 -6.9589359 177.00024 -8.6477763 -3.3564794 385 13056 0 -2.2373497 -58068.283 0 -58068.283 142601.12 4.2437215 -2.3500084 -8.6057624 156.10554 47.962983 18.080591 386 13056 0 -4.9826389 -58068.284 0 -58068.284 142601.23 -0.13572665 -5.090366 -9.721824 114.45987 29.361733 11.936712 387 13056 0 -1.2648553 -58068.284 0 -58068.284 142601.06 3.9306589 -1.3690337 -6.3561909 111.92681 -13.821245 -4.655899 388 13056 0 30.093972 -58068.284 0 -58068.284 142599.59 33.73261 30.094387 26.45492 70.408055 -49.832874 -24.896142 389 13056 0 23.000081 -58068.285 0 -58068.285 142599.91 25.105662 23.028009 20.86657 49.481121 4.2312598 -4.1032113 390 13056 0 -17.388094 -58068.285 0 -58068.285 142601.79 -15.41307 -17.39322 -19.357992 44.160044 -1.5428206 2.5073671 391 13056 0 -13.526384 -58068.285 0 -58068.285 142601.6 -13.276296 -13.619149 -13.683707 2.3513739 -0.57462673 14.466428 392 13056 0 -3.2345521 -58068.285 0 -58068.285 142601.12 -3.1276914 -3.3158128 -3.2601522 -0.15950755 -1.460385 5.1542477 393 13056 0 -0.6414427 -58068.285 0 -58068.285 142601 -0.5760069 -0.71031221 -0.63800898 -0.11570276 0.083319101 1.6641563 394 13056 0 0.15485959 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1.0369397 402 13056 0 7.4752549 -58068.285 0 -58068.285 142600.62 7.578771 7.3147122 7.5322814 0.75467198 0.19258513 -2.5612364 403 13056 0 13.630191 -58068.285 0 -58068.285 142600.34 14.173023 12.845567 13.871983 3.4587694 4.4550276 -7.6823836 404 13056 0 -8.7945046 -58068.285 0 -58068.285 142601.38 -6.365691 -11.688945 -8.3288783 14.009473 -3.162227 -9.0792053 405 13056 0 -4.0630769 -58068.285 0 -58068.285 142601.16 -1.5726364 -6.9082808 -3.7083136 16.574804 4.3317767 3.3530461 406 13056 0 3.8413383 -58068.285 0 -58068.285 142600.79 6.1032014 1.6002206 3.8205929 17.892126 -0.061861462 6.9173412 407 13056 0 3.162109 -58068.285 0 -58068.285 142600.82 4.763061 2.0547592 2.6685068 18.062885 -5.0854968 -1.6553408 408 13056 0 -2.0084934 -58068.285 0 -58068.285 142601.07 -1.3952553 -1.7826786 -2.8475462 17.426316 4.4729871 -4.6656807 409 13056 0 -15.425972 -58068.285 0 -58068.285 142601.69 -18.527223 -9.8183057 -17.932388 12.484085 13.16683 -5.9483186 410 13056 0 -11.691097 -58068.285 0 -58068.285 142601.51 -20.066791 2.0918282 -17.098328 2.4267762 -15.320625 -6.8018273 411 13056 0 2.8229862 -58068.285 0 -58068.285 142600.83 -9.6963517 22.446748 -4.2814374 -7.7143389 -15.755188 3.5733094 412 13056 0 2.2284235 -58068.285 0 -58068.285 142600.86 -9.4037056 19.928136 -3.83916 -8.553023 4.8572663 6.2921245 413 13056 0 -0.59491134 -58068.285 0 -58068.285 142600.99 -9.4216316 12.455095 -4.8181976 -8.7851124 5.8479811 -0.63787558 414 13056 0 -0.40678544 -58068.285 0 -58068.285 142600.98 -8.3803828 11.375706 -4.2156798 -8.6954743 0.64537313 -1.5962278 415 13056 0 0.59919363 -58068.285 0 -58068.285 142600.93 -3.9773954 7.0550793 -1.280103 -8.1868485 -1.779112 1.6460222 416 13056 0 0.08743266 -58068.285 0 -58068.285 142600.96 -2.9436014 4.0615949 -0.85569553 -7.8011641 1.4199578 1.2356869 417 13056 0 -0.34223351 -58068.285 0 -58068.285 142600.98 -1.7301124 1.1358589 -0.43244708 -7.2411137 -1.0269378 -1.5214775 418 13056 0 -0.14388901 -58068.285 0 -58068.285 142600.97 1.0686545 -2.613191 1.1128694 -6.0413495 0.65829402 -1.0892321 419 13056 0 0.13603562 -58068.285 0 -58068.285 142600.95 1.7264119 -2.7797941 1.461489 -5.4233299 -0.4964239 0.24021333 420 13056 0 -0.11339855 -58068.285 0 -58068.285 142600.97 0.57434789 -1.3982369 0.48369333 -4.102819 1.9200625 1.3754733 421 13056 0 -0.36951921 -58068.285 0 -58068.285 142600.98 -1.527388 1.7402037 -1.3213734 -1.4345111 -0.44154823 -0.089685543 422 13056 0 0.072360512 -58068.285 0 -58068.285 142600.96 -1.2506582 2.4398208 -0.97208113 -0.77113717 0.17687153 -0.083971417 423 13056 0 0.13485704 -58068.285 0 -58068.285 142600.96 -0.34349266 0.91882667 -0.17076288 -0.12709785 -0.65932944 -0.011207995 424 13056 0 0.041763106 -58068.285 0 -58068.285 142600.96 -0.17328524 0.32440167 -0.025827116 0.032271814 0.1382465 0.21041879 425 13056 0 -0.16570224 -58068.285 0 -58068.285 142600.97 -0.023961005 -0.4893865 0.016240785 0.1742078 0.0049278849 -0.31641895 426 13056 0 -0.16570224 -58068.285 0 -58068.285 142600.97 -0.023961005 -0.4893865 0.016240785 0.1742078 0.0049278849 -0.31641895 Loop time of 108.059 on 2 procs for 79 steps with 13056 atoms 55.0% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -58067.9926475314 -58068.2851592291 -58068.2851592291 Force two-norm initial, final = 303.28492 0.12207409 Force max component initial, final = 263.57262 0.097646427 Final line search alpha, max atom move = 1.4400604e-06 1.4061675e-07 Iterations, force evaluations = 79 296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.547 | 72.675 | 86.803 | 165.7 | 67.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 19.802 | 33.831 | 47.86 | 241.2 | 31.31 Output | 0.033464 | 0.036232 | 0.039001 | 1.5 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.516 | | | 1.40 Nlocal: 6528 ave 6528 max 6528 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 9887 ave 9889 max 9885 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: 568440 ave 568480 max 568400 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1136880 Ave neighs/atom = 87.077206 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:09:07