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 (67.183259 101.7763 22.155273) with tilt (0 -0.45765634 0) 1 by 2 by 1 MPI processor grid reading atoms ... 10080 atoms reading velocities ... 10080 velocities read_data CPU = 0.035 seconds Changing box ... triclinic box = (0 0 0) to (67.183259 101.7763 22.155273) with tilt (0 -0.45765634 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_793141037706_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 26 6 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) = 7.513 | 7.513 | 7.513 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 10080 0 2187.1665 -58110.554 0 -58110.554 151490.3 3777.3633 1647.9897 1136.1463 1565.183 95.406148 43.257953 1 10080 0 2194.9374 -58112.332 0 -58112.332 151490.3 3677.6592 1663.7128 1243.4402 1410.0314 109.50526 42.389099 2 10080 0 2131.1408 -58113.679 0 -58113.679 151490.3 3563.907 1597.1662 1232.3492 1378.7489 121.31357 44.067172 3 10080 0 2119.9134 -58114.345 0 -58114.345 151490.3 3511.5519 1600.4652 1247.7231 1313.8967 133.9655 52.525926 4 10080 0 2079.3948 -58114.884 0 -58114.884 151490.3 3478.2634 1573.0438 1186.8771 1328.8076 164.54153 88.894679 5 10080 0 2071.1399 -58115.16 0 -58115.16 151490.3 3438.6699 1578.9482 1195.8017 1273.3499 170.54325 102.60232 6 10080 0 2056.3523 -58115.567 0 -58115.567 151490.3 3389.7468 1559.428 1219.8821 1240.267 182.38539 100.2342 7 10080 0 2053.7693 -58115.734 0 -58115.734 151490.3 3387.5798 1550.8519 1222.8762 1240.8662 185.14428 105.88575 8 10080 0 2049.3473 -58115.855 0 -58115.855 151490.3 3392.0873 1546.283 1209.6716 1259.2105 188.4132 119.40215 9 10080 0 2040.1552 -58115.979 0 -58115.979 151490.3 3384.8406 1533.4221 1202.2028 1274.4851 192.8227 146.45451 10 10080 0 2035.7676 -58116.066 0 -58116.066 151490.3 3371.7077 1530.3608 1205.2344 1272.552 200.32386 167.76822 11 10080 0 2030.7406 -58116.127 0 -58116.127 151490.3 3364.0694 1526.7884 1201.3639 1271.6295 203.42261 169.23338 12 10080 0 2024.3696 -58116.198 0 -58116.198 151490.3 3349.8312 1520.8085 1202.4691 1258.6678 204.21962 171.69057 13 10080 0 2020.4851 -58116.234 0 -58116.234 151490.3 3341.5413 1519.0522 1200.8619 1253.5657 205.75895 173.68866 14 10080 0 2011.8079 -58116.279 0 -58116.279 151490.3 3331.8893 1511.8764 1191.6579 1253.3752 207.25116 179.21424 15 10080 0 2004.2194 -58116.344 0 -58116.344 151490.3 3317.7495 1506.7451 1188.1636 1243.6213 209.32958 187.0227 16 10080 0 2002.3232 -58116.391 0 -58116.391 151490.3 3313.9752 1503.3682 1189.6261 1241.751 213.45516 187.30303 17 10080 0 2000.5647 -58116.423 0 -58116.423 151490.3 3312.5129 1499.3582 1189.8231 1241.9936 214.4307 188.27953 18 10080 0 1995.8525 -58116.481 0 -58116.481 151490.3 3308.4436 1492.9974 1186.1165 1243.5738 216.60329 192.8093 19 10080 0 1991.1397 -58116.509 0 -58116.509 151490.3 3305.9716 1489.2307 1178.2169 1247.5619 217.36596 194.33687 20 10080 0 1985.0796 -58116.534 0 -58116.534 151490.3 3301.1521 1483.5839 1170.5029 1247.3187 215.06999 195.92383 21 10080 0 1980.3982 -58116.559 0 -58116.559 151490.3 3291.3881 1479.176 1170.6303 1237.7902 215.27546 196.23969 22 10080 0 1979.1583 -58116.574 0 -58116.574 151490.3 3289.2872 1477.8989 1170.2888 1236.9779 217.07192 195.10014 23 10080 0 1980.0545 -58116.585 0 -58116.585 151490.3 3290.8196 1477.8378 1171.506 1237.238 217.25556 194.19898 24 10080 0 1978.6846 -58116.596 0 -58116.596 151490.3 3291.3073 1475.947 1168.7995 1241.2311 218.32899 193.5468 25 10080 0 1976.9879 -58116.612 0 -58116.612 151490.3 3289.4634 1473.9141 1167.5861 1241.6474 216.78152 194.01173 26 10080 0 1970.172 -58116.637 0 -58116.637 151490.3 3286.6163 1465.4097 1158.49 1244.5048 214.74075 194.84264 27 10080 0 1962.8982 -58116.661 0 -58116.661 151490.3 3280.9325 1457.1898 1150.5721 1243.7452 213.6627 195.46223 28 10080 0 1960.9565 -58116.698 0 -58116.698 151490.3 3275.6016 1455.7172 1151.5507 1239.8621 215.17139 194.9255 29 10080 0 1960.2336 -58116.715 0 -58116.715 151490.3 3273.9651 1454.6083 1152.1274 1238.8563 216.29395 193.96847 30 10080 0 1960.4185 -58116.72 0 -58116.72 151490.3 3273.5623 1455.048 1152.6452 1237.9186 216.53982 193.94478 31 10080 0 1958.9984 -58116.724 0 -58116.724 151490.3 3272.8294 1453.607 1150.5587 1239.0249 217.15038 193.75345 32 10080 0 1958.2625 -58116.729 0 -58116.729 151490.3 3270.5501 1453.3642 1150.8731 1235.7622 217.6274 194.28745 33 10080 0 1953.6604 -58116.745 0 -58116.745 151490.3 3266.4675 1448.6219 1145.8917 1234.9442 218.3158 196.74615 34 10080 0 1952.7135 -58116.755 0 -58116.755 151490.3 3266.0667 1446.9001 1145.1736 1233.8811 218.21083 197.35193 35 10080 0 1951.9393 -58116.767 0 -58116.767 151490.3 3265.4859 1445.3842 1144.9478 1234.6196 218.59898 198.09772 36 10080 0 1951.7441 -58116.773 0 -58116.773 151490.3 3265.9678 1445.0607 1144.2037 1235.4876 219.49239 198.19831 37 10080 0 1950.7274 -58116.778 0 -58116.778 151490.3 3266.091 1443.6935 1142.3978 1237.7509 220.00754 198.50016 38 10080 0 1949.5279 -58116.786 0 -58116.786 151490.3 3264.8817 1442.1684 1141.5337 1238.2339 219.46188 198.74672 39 10080 0 1948.5304 -58116.794 0 -58116.794 151490.3 3262.8218 1441.1332 1141.6363 1235.2292 218.36701 198.67077 40 10080 0 1947.1403 -58116.798 0 -58116.798 151490.3 3261.7824 1439.9724 1139.6661 1235.8032 218.68956 198.33447 41 10080 0 1947.1308 -58116.801 0 -58116.801 151490.3 3261.1703 1439.9908 1140.2312 1234.229 218.52021 198.07067 42 10080 0 1945.6731 -58116.805 0 -58116.805 151490.3 3260.1269 1438.5439 1138.3484 1234.6822 218.74443 197.5234 43 10080 0 1944.0819 -58116.813 0 -58116.813 151490.3 3257.3166 1437.5443 1137.3847 1231.5978 218.2384 196.77337 44 10080 0 1941.7545 -58116.819 0 -58116.819 151490.3 3254.7565 1435.5906 1134.9164 1230.0559 217.65626 195.92695 45 10080 0 1939.0618 -58116.833 0 -58116.833 151490.3 3253.443 1432.4459 1131.2965 1231.8832 217.35078 195.45317 46 10080 0 1938.6062 -58116.839 0 -58116.839 151490.3 3253.873 1431.2956 1130.6502 1233.0514 217.32783 195.52223 47 10080 0 1938.6998 -58116.844 0 -58116.844 151490.3 3253.9747 1431.031 1131.0936 1233.2795 217.35701 195.76538 48 10080 0 1938.6125 -58116.847 0 -58116.847 151490.3 3253.9171 1430.7612 1131.1592 1233.7447 217.47389 196.01503 49 10080 0 1938.3391 -58116.85 0 -58116.85 151490.3 3254.0489 1430.1396 1130.8287 1234.6141 217.63539 196.47765 50 10080 0 1938.1377 -58116.852 0 -58116.852 151490.3 3254.2889 1429.5434 1130.5809 1235.4589 217.89088 197.29934 51 10080 0 1938.002 -58116.854 0 -58116.854 151490.3 3253.9605 1429.5094 1130.536 1234.9799 217.97733 197.41753 52 10080 0 1936.8692 -58116.858 0 -58116.858 151490.3 3252.676 1428.6631 1129.2683 1233.7572 218.30424 197.67397 53 10080 0 1935.8219 -58116.86 0 -58116.86 151490.3 3251.7789 1427.5494 1128.1373 1233.3916 218.2721 197.69943 54 10080 0 1935.4492 -58116.862 0 -58116.862 151490.3 3250.9969 1427.2547 1128.0959 1232.5266 218.22314 197.84367 55 10080 0 1935.0542 -58116.865 0 -58116.865 151490.3 3250.2286 1426.9504 1127.9837 1231.926 218.4568 198.16423 56 10080 0 1932.3565 -58116.874 0 -58116.874 151490.3 3249.0139 1423.5077 1124.548 1233.3559 218.94915 198.68376 57 10080 0 1929.6541 -58116.887 0 -58116.887 151490.3 3247.6394 1419.622 1121.7008 1233.9601 218.62055 198.93068 58 10080 0 1928.5914 -58116.895 0 -58116.895 151490.3 3245.8212 1418.3988 1121.5541 1232.3508 218.45177 199.36914 59 10080 0 1927.8627 -58116.902 0 -58116.902 151490.3 3244.8409 1418.0256 1120.7216 1232.0684 219.0614 199.60283 60 10080 0 1925.7223 -58116.907 0 -58116.907 151490.3 3244.514 1415.872 1116.7808 1233.4254 219.66938 199.63791 61 10080 0 1923.5819 -58116.914 0 -58116.914 151490.3 3243.3482 1413.5252 1113.8722 1232.5986 219.3239 199.82203 62 10080 0 1923.3075 -58116.919 0 -58116.919 151490.3 3241.0291 1413.6029 1115.2905 1229.7642 218.66933 200.04026 63 10080 0 1922.2117 -58116.924 0 -58116.924 151490.3 3239.5346 1412.6138 1114.4866 1229.7385 218.86995 199.81473 64 10080 0 1921.3995 -58116.926 0 -58116.926 151490.3 3239.9449 1411.3067 1112.9469 1231.0548 219.04902 199.52293 65 10080 0 1921.4165 -58116.928 0 -58116.928 151490.3 3240.1915 1410.9421 1113.1159 1230.8973 218.82247 199.47158 66 10080 0 1921.5597 -58116.929 0 -58116.929 151490.3 3239.4773 1411.2352 1113.9666 1230.2124 218.61223 199.52292 67 10080 0 1920.8065 -58116.931 0 -58116.931 151490.3 3239.2 1410.3448 1112.8745 1231.3696 218.67349 199.22713 68 10080 0 1919.2583 -58116.936 0 -58116.936 151490.3 3240.2375 1407.6521 1109.8853 1233.586 218.48002 198.72164 69 10080 0 1919.0953 -58116.94 0 -58116.94 151490.3 3239.6091 1407.3863 1110.2904 1232.1715 218.05754 198.87894 70 10080 0 1915.3015 -58116.952 0 -58116.952 151490.3 3234.9052 1404.3438 1106.6554 1229.734 218.14359 198.62787 71 10080 0 1912.7276 -58116.957 0 -58116.957 151490.3 3233.2245 1401.5727 1103.3856 1229.0736 218.1475 198.20013 72 10080 0 1911.9241 -58116.961 0 -58116.961 151490.3 3233.1873 1400.2199 1102.3652 1228.6511 217.92495 198.28833 73 10080 0 1911.0347 -58116.967 0 -58116.967 151490.3 3233.0483 1398.8688 1101.1871 1229.2928 217.88371 198.89125 74 10080 0 1910.5662 -58116.97 0 -58116.97 151490.3 3232.7323 1398.3836 1100.5826 1229.8915 218.00925 198.83898 75 10080 0 1910.7276 -58116.971 0 -58116.971 151490.3 3232.6676 1398.3358 1101.1793 1229.3313 218.03129 199.05195 76 10080 0 1910.5318 -58116.972 0 -58116.972 151490.3 3232.6986 1397.8536 1101.0433 1229.4627 218.23963 199.28343 77 10080 0 1909.9201 -58116.973 0 -58116.973 151490.3 3232.6283 1397.2442 1099.8879 1230.4257 218.40487 199.24796 78 10080 0 1909.4168 -58116.974 0 -58116.974 151490.3 3232.1563 1396.7105 1099.3836 1230.1338 218.29417 199.50288 79 10080 0 1908.9683 -58116.975 0 -58116.975 151490.3 3231.594 1396.0702 1099.2407 1229.1084 218.21417 199.85108 80 10080 0 1908.5599 -58116.977 0 -58116.977 151490.3 3231.4775 1395.5253 1098.6769 1229.1508 218.47995 199.84931 81 10080 0 1908.5869 -58116.977 0 -58116.977 151490.3 3231.3633 1395.6197 1098.7777 1228.9396 218.52726 199.87583 82 10080 0 1908.4165 -58116.978 0 -58116.978 151490.3 3231.2555 1395.5019 1098.492 1229.2119 218.54705 199.89583 83 10080 0 1908.0465 -58116.979 0 -58116.979 151490.3 3231.1203 1395.1178 1097.9016 1229.6377 218.6107 199.90738 84 10080 0 1907.8333 -58116.98 0 -58116.98 151490.3 3231.0514 1394.6825 1097.7659 1229.334 218.65813 199.91769 85 10080 0 1907.5066 -58116.981 0 -58116.981 151490.3 3230.9394 1394.0329 1097.5475 1228.7875 218.65882 199.9894 86 10080 0 1907.3454 -58116.982 0 -58116.982 151490.3 3230.8452 1393.911 1097.2801 1228.947 218.60507 200.03413 87 10080 0 1907.2049 -58116.982 0 -58116.982 151490.3 3230.7645 1393.8504 1096.9999 1229.1879 218.56475 200.05173 88 10080 0 1906.9364 -58116.982 0 -58116.982 151490.3 3230.5576 1393.5895 1096.662 1229.2308 218.55316 200.04684 89 10080 0 1905.3711 -58116.985 0 -58116.985 151490.3 3229.1401 1391.7043 1095.2688 1228.1393 218.6244 199.98463 90 10080 0 1903.8666 -58116.989 0 -58116.989 151490.3 3227.9474 1389.8323 1093.8202 1226.9011 218.60801 200.04498 91 10080 0 1902.6385 -58116.993 0 -58116.993 151490.3 3228.0264 1388.0723 1091.8167 1227.4515 218.52794 199.94698 92 10080 0 1901.1401 -58116.998 0 -58116.998 151490.3 3228.1988 1385.9169 1089.3047 1228.3798 218.30886 199.93672 93 10080 0 1900.8635 -58117 0 -58117 151490.3 3227.5813 1385.5727 1089.4364 1228.1141 218.25779 200.18666 94 10080 0 1900.6652 -58117.001 0 -58117.001 151490.3 3227.1392 1385.3823 1089.4739 1228.058 218.36752 200.27398 95 10080 0 1900.4549 -58117.002 0 -58117.002 151490.3 3227.2066 1385.163 1088.995 1228.4403 218.53333 200.17366 96 10080 0 1900.333 -58117.003 0 -58117.003 151490.3 3227.2527 1384.9895 1088.7566 1228.4605 218.53337 200.2383 97 10080 0 1900.2205 -58117.003 0 -58117.003 151490.3 3227.2021 1384.7919 1088.6676 1228.2302 218.4791 200.30776 98 10080 0 1899.9553 -58117.003 0 -58117.003 151490.3 3227.0203 1384.4446 1088.401 1228.0859 218.47909 200.2195 99 10080 0 1898.8395 -58117.005 0 -58117.005 151490.3 3226.084 1383.1779 1087.2564 1227.5921 218.34463 200.35572 100 10080 0 1897.2067 -58117.008 0 -58117.008 151490.3 3225.1378 1381.1567 1085.3255 1226.7784 218.2522 200.78276 101 10080 0 1893.4996 -58117.013 0 -58117.013 151490.3 3223.7935 1376.2625 1080.4427 1225.8697 218.67064 201.32369 102 10080 0 1887.7326 -58117.023 0 -58117.023 151490.3 3221.0449 1368.6494 1073.5036 1225.32 219.66091 201.74815 103 10080 0 1884.8533 -58117.03 0 -58117.03 151490.3 3219.2048 1364.8579 1070.4971 1224.4315 219.55987 202.53987 104 10080 0 1884.046 -58117.033 0 -58117.033 151490.3 3219.1051 1363.7733 1069.2596 1225.1026 219.1954 202.67108 105 10080 0 1883.6667 -58117.034 0 -58117.034 151490.3 3219.3141 1363.2026 1068.4833 1225.7109 219.00134 202.55493 106 10080 0 1883.5572 -58117.035 0 -58117.035 151490.3 3219.4628 1362.9787 1068.2302 1225.947 218.93424 202.39774 107 10080 0 1883.602 -58117.035 0 -58117.035 151490.3 3219.4273 1363.0391 1068.3395 1225.9567 218.91422 202.35964 108 10080 0 1883.7453 -58117.036 0 -58117.036 151490.3 3219.5417 1363.2237 1068.4706 1226.0642 218.95203 202.06744 109 10080 0 1883.7616 -58117.036 0 -58117.036 151490.3 3219.7585 1363.2666 1068.2598 1226.6597 218.903 201.49555 110 10080 0 1883.7492 -58117.037 0 -58117.037 151490.3 3219.949 1363.2405 1068.058 1227.0774 218.63838 200.97573 111 10080 0 1883.7302 -58117.037 0 -58117.037 151490.3 3219.8907 1363.1946 1068.1053 1226.7476 218.45804 201.05669 112 10080 0 1883.645 -58117.037 0 -58117.037 151490.3 3219.8578 1363.0975 1067.9797 1226.7263 218.38368 201.08779 113 10080 0 1883.5912 -58117.037 0 -58117.037 151490.3 3219.8568 1363.0434 1067.8735 1226.8195 218.40114 201.07963 114 10080 0 1883.4737 -58117.037 0 -58117.037 151490.3 3219.8578 1362.9043 1067.6591 1226.8303 218.41528 201.09209 115 10080 0 1883.1707 -58117.037 0 -58117.037 151490.3 3219.7301 1362.5282 1067.2539 1226.6309 218.39554 201.17519 116 10080 0 1883.0218 -58117.037 0 -58117.037 151490.3 3219.5568 1362.3378 1067.1707 1226.3716 218.38933 201.23359 117 10080 0 1883.0264 -58117.038 0 -58117.038 151490.3 3219.5768 1362.3335 1067.1688 1226.5141 218.49125 201.19605 118 10080 0 1883.0206 -58117.038 0 -58117.038 151490.3 3219.6219 1362.2714 1067.1686 1226.607 218.46979 201.20887 119 10080 0 1883.022 -58117.038 0 -58117.038 151490.3 3219.7446 1362.1908 1067.1307 1226.6724 218.41522 201.19654 120 10080 0 1882.9736 -58117.038 0 -58117.038 151490.3 3219.9033 1362.0372 1066.9804 1226.8566 218.36972 201.1555 121 10080 0 1882.9375 -58117.038 0 -58117.038 151490.3 3219.8653 1362.0115 1066.9357 1226.8897 218.3921 201.14896 122 10080 0 1882.8982 -58117.038 0 -58117.038 151490.3 3219.7638 1361.9995 1066.9315 1226.7929 218.42664 201.15093 123 10080 0 1882.7916 -58117.038 0 -58117.038 151490.3 3219.6674 1361.8836 1066.8239 1226.6587 218.43419 201.15537 124 10080 0 1882.6352 -58117.038 0 -58117.038 151490.3 3219.5906 1361.6975 1066.6174 1226.5543 218.43139 201.15856 125 10080 0 1882.6058 -58117.038 0 -58117.038 151490.3 3219.5937 1361.6601 1066.5636 1226.5932 218.43357 201.1584 126 10080 0 1882.5671 -58117.038 0 -58117.038 151490.3 3219.6538 1361.5578 1066.4899 1226.6612 218.39063 201.15981 127 10080 0 1882.5309 -58117.038 0 -58117.038 151490.3 3219.7496 1361.4322 1066.4108 1226.7534 218.34438 201.15569 128 10080 0 1882.5157 -58117.038 0 -58117.038 151490.3 3219.7519 1361.4071 1066.388 1226.7946 218.38296 201.14618 129 10080 0 1882.494 -58117.039 0 -58117.039 151490.3 3219.7255 1361.3824 1066.3741 1226.7999 218.42802 201.1396 130 10080 0 1882.3927 -58117.039 0 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3217.4365 1347.4635 1052.3735 1227.1108 218.39951 201.3133 253 10080 0 1872.4224 -58117.045 0 -58117.045 151490.3 3217.4364 1347.4634 1052.3673 1227.1161 218.39821 201.3154 254 10080 0 1872.4219 -58117.045 0 -58117.045 151490.3 3217.4376 1347.4625 1052.3657 1227.117 218.39738 201.31648 255 10080 0 1872.421 -58117.045 0 -58117.045 151490.3 3217.4397 1347.4604 1052.3628 1227.1187 218.39687 201.31798 256 10080 0 1872.4205 -58117.045 0 -58117.045 151490.3 3217.4393 1347.4601 1052.3621 1227.1192 218.39745 201.31792 257 10080 0 1872.4202 -58117.045 0 -58117.045 151490.3 3217.4383 1347.4597 1052.3624 1227.1184 218.39786 201.31755 258 10080 0 1872.4198 -58117.045 0 -58117.045 151490.3 3217.4377 1347.4591 1052.3627 1227.1172 218.39787 201.31728 259 10080 0 1872.4185 -58117.045 0 -58117.045 151490.3 3217.4363 1347.4573 1052.3619 1227.1155 218.39786 201.31706 260 10080 0 1872.4151 -58117.045 0 -58117.045 151490.3 3217.4334 1347.4535 1052.3583 1227.1136 218.39794 201.31723 261 10080 0 1872.405 -58117.045 0 -58117.045 151490.3 3217.4272 1347.4432 1052.3446 1227.1122 218.39732 201.31927 262 10080 0 1872.3876 -58117.045 0 -58117.045 151490.3 3217.4221 1347.4237 1052.317 1227.1155 218.39627 201.32279 263 10080 0 1872.3537 -58117.045 0 -58117.045 151490.3 3217.4163 1347.3836 1052.2611 1227.1257 218.39583 201.32981 264 10080 0 1872.3329 -58117.045 0 -58117.045 151490.3 3217.4113 1347.3579 1052.2294 1227.1292 218.39676 201.33332 265 10080 0 1872.3218 -58117.045 0 -58117.045 151490.3 3217.4031 1347.3385 1052.2238 1227.1222 218.39739 201.32762 266 10080 0 1872.3146 -58117.045 0 -58117.045 151490.3 3217.4009 1347.3275 1052.2155 1227.1234 218.39636 201.32585 267 10080 0 1872.3132 -58117.045 0 -58117.045 151490.3 3217.4042 1347.3265 1052.2089 1227.1295 218.39567 201.32695 268 10080 0 1872.3128 -58117.045 0 -58117.045 151490.3 3217.405 1347.3263 1052.2071 1227.1306 218.39514 201.32734 269 10080 0 1872.3121 -58117.045 0 -58117.045 151490.3 3217.4043 1347.3258 1052.2062 1227.1297 218.39513 201.32684 270 10080 0 1872.3109 -58117.045 0 -58117.045 151490.3 3217.4044 1347.3234 1052.2048 1227.1297 218.39735 201.32429 271 10080 0 1872.3112 -58117.045 0 -58117.045 151490.3 3217.4048 1347.322 1052.2067 1227.1272 218.39855 201.32202 272 10080 0 1872.311 -58117.045 0 -58117.045 151490.3 3217.4044 1347.3208 1052.2079 1227.1255 218.39874 201.32073 273 10080 0 1872.3103 -58117.045 0 -58117.045 151490.3 3217.4034 1347.3198 1052.2077 1227.1254 218.39863 201.32028 274 10080 0 1872.3099 -58117.045 0 -58117.045 151490.3 3217.4028 1347.3191 1052.2078 1227.125 218.39821 201.3202 275 10080 0 1872.3094 -58117.045 0 -58117.045 151490.3 3217.4025 1347.3182 1052.2074 1227.125 218.39784 201.32019 276 10080 0 1872.3094 -58117.045 0 -58117.045 151490.3 3217.4025 1347.3182 1052.2074 1227.125 218.39784 201.32019 Loop time of 86.8805 on 2 procs for 276 steps with 10080 atoms 99.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -58110.5535118941 -58117.0454559377 -58117.0454559377 Force two-norm initial, final = 9.0516483 0.00024397451 Force max component initial, final = 1.3832314 1.7692496e-05 Final line search alpha, max atom move = 0.125 2.211562e-06 Iterations, force evaluations = 276 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.952 | 85.289 | 85.626 | 3.6 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1497 | 1.4867 | 1.8236 | 27.6 | 1.71 Output | 0.020462 | 0.023005 | 0.025547 | 1.7 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0821 | | | 0.09 Nlocal: 5040 ave 5040 max 5040 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 9259.5 ave 9260 max 9259 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: 705816 ave 705824 max 705808 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1411632 Ave neighs/atom = 140.04286 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 ghost atom cutoff = 8 binsize = 4, bins = 17 26 6 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 : 276 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) = 7.513 | 7.513 | 7.513 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 276 10080 0 1872.3094 -58117.045 0 -58117.045 151490.3 3217.4025 1347.3182 1052.2074 1227.125 218.39784 201.32019 277 10080 0 1367.184 -58117.085 0 -58117.085 151516.75 2653.4809 868.14496 579.92611 1223.7677 124.14495 142.69906 278 10080 0 920.31237 -58117.115 0 -58117.115 151540.17 2138.641 451.06447 171.23162 1219.7335 58.289809 95.188828 279 10080 0 547.21245 -58117.137 0 -58117.137 151559.73 1686.0622 112.55507 -156.97994 1214.6091 18.791726 58.635418 280 10080 0 265.68747 -58117.155 0 -58117.155 151574.48 1310.904 -128.51052 -385.33106 1207.7572 1.2506487 32.429322 281 10080 0 89.475751 -58117.172 0 -58117.172 151583.69 1024.9903 -257.70009 -498.86292 1198.1966 -1.936573 15.255199 282 10080 0 12.899367 -58117.189 0 -58117.189 151587.65 823.87861 -281.46295 -503.71756 1184.5804 -0.25903392 5.1426575 283 10080 0 -1.7834167 -58117.207 0 -58117.207 151588.34 676.12368 -240.58245 -440.89148 1165.4279 0.42252376 0.20162042 284 10080 0 -0.7493343 -58117.222 0 -58117.222 151588.21 559.44017 -191.45507 -370.23311 1142.3526 0.55823461 -0.96368682 285 10080 0 -0.68372688 -58117.235 0 -58117.235 151588.15 461.59806 -152.3465 -311.30274 1116.6634 0.48989462 -0.99915941 286 10080 0 -0.5621229 -58117.246 0 -58117.246 151588.09 380.36673 -120.58446 -261.46864 1088.7872 0.42055798 -0.79374834 287 10080 0 -0.49372176 -58117.255 0 -58117.255 151588.03 312.96107 -94.946858 -219.49538 1059.068 0.3352866 -0.58095993 288 10080 0 -0.44525877 -58117.263 0 -58117.263 151587.98 257.18858 -74.313966 -184.21039 1027.792 0.2787781 -0.39060736 289 10080 0 -0.41162287 -58117.271 0 -58117.271 151587.94 211.1885 -57.787425 -154.63595 995.20016 0.2171642 -0.23951309 290 10080 0 -0.38624609 -58117.278 0 -58117.278 151587.9 173.3916 -44.622274 -129.92807 961.49672 0.18008273 -0.11313035 291 10080 0 -0.3656151 -58117.285 0 -58117.285 151587.86 142.46553 -34.202224 -109.36015 926.85579 0.13566446 -0.018164469 292 10080 0 -0.34736556 -58117.291 0 -58117.291 151587.82 117.2751 -26.015301 -92.301892 891.42625 0.11479723 0.061060707 293 10080 0 -0.33012283 -58117.297 0 -58117.297 151587.79 96.852655 -19.635932 -78.207091 855.33576 0.080017891 0.11488232 294 10080 0 -0.31313378 -58117.302 0 -58117.302 151587.75 80.371359 -14.710576 -66.600184 818.69372 0.074737101 0.16245508 295 10080 0 -0.29599844 -58117.307 0 -58117.307 151587.72 67.127424 -10.945961 -57.069458 781.59407 0.039808097 0.18524751 296 10080 0 -0.2786249 -58117.312 0 -58117.312 151587.69 56.520254 -8.0998557 -49.256273 744.11693 0.057520077 0.21566586 297 10080 0 -0.26097133 -58117.317 0 -58117.317 151587.65 48.04326 -5.9728607 -42.853313 706.33098 -0.00069909157 0.20917205 298 10080 0 -0.2432222 -58117.321 0 -58117.321 151587.62 41.264725 -4.4024128 -37.591979 668.29399 0.079085608 0.24533621 299 10080 0 -0.22533243 -58117.325 0 -58117.325 151587.59 35.830364 -3.2562381 -33.250124 630.05562 -0.095094218 0.18324375 300 10080 0 -0.20776322 -58117.329 0 -58117.329 151587.57 31.430813 -2.4294012 -29.624701 591.65568 0.25758074 0.3080869 301 10080 0 -0.18993007 -58117.333 0 -58117.333 151587.54 27.842765 -1.836494 -26.576061 553.1309 -0.57206732 -0.00069331703 302 10080 0 -0.17361005 -58117.336 0 -58117.336 151587.51 24.811219 -1.4163452 -23.915704 514.50272 1.5299679 0.75454803 303 10080 0 -0.15445417 -58117.339 0 -58117.339 151587.48 22.321866 -1.1081491 -21.677079 475.81064 -4.3863872 -1.4106523 304 10080 0 -0.14488582 -58117.342 0 -58117.342 151587.46 19.816819 -0.90534296 -19.346134 437.02364 14.060584 5.2930668 305 10080 0 -0.095943466 -58117.345 0 -58117.345 151587.43 18.628849 -0.66304956 -18.25363 398.32416 -50.193692 -18.124295 306 10080 0 -0.13077514 -58117.347 0 -58117.347 151587.41 15.175303 -0.62694722 -14.940682 359.33532 60.14615 22.062405 307 10080 0 -0.1197564 -58117.349 0 -58117.349 151587.38 13.596963 -0.48800656 -13.468226 320.51388 34.157896 12.575438 308 10080 0 -0.031670381 -58117.35 0 -58117.35 151587.37 14.216853 -0.30802214 -14.003842 301.23395 -72.201398 -26.198825 309 10080 0 0.0034550647 -58117.351 0 -58117.351 151587.34 12.780644 -0.21386916 -12.55641 262.35859 -88.798162 -32.257988 310 10080 0 -0.077519335 -58117.352 0 -58117.352 151587.34 11.471526 -0.35413768 -11.349946 254.92781 -17.142256 -6.1333575 311 10080 0 -0.056442528 -58117.353 0 -58117.353 151587.33 9.7462118 -0.33325585 -9.5822835 235.38558 49.938184 18.298957 312 10080 0 -0.03984999 -58117.354 0 -58117.354 151587.3 8.5127304 -0.23645161 -8.3958288 196.50834 12.321283 4.5368632 313 10080 0 -0.059924179 -58117.355 0 -58117.355 151587.3 8.4323304 -0.1911806 -8.4209223 177.13616 -50.172552 -18.189047 314 10080 0 -0.10120718 -58117.356 0 -58117.356 151587.28 6.3928098 -0.20095498 -6.4954764 138.15662 -29.412267 -10.541531 315 10080 0 -0.056204673 -58117.356 0 -58117.356 151587.27 5.8302278 -0.17671333 -5.8221285 134.82079 6.3647086 2.4423949 316 10080 0 0.2311998 -58117.357 0 -58117.357 151587.24 4.5756705 0.16051693 -4.042588 95.88859 -8.272056 -3.4139883 317 10080 0 -0.47655684 -58117.357 0 -58117.357 151587.27 2.9818776 -0.55704117 -3.8545069 86.09225 26.906814 10.239544 318 10080 0 -1.6724968 -58117.357 0 -58117.357 151587.31 -0.11289457 -1.7181227 -3.1864731 47.078624 40.554214 17.262471 319 10080 0 -0.44862417 -58117.357 0 -58117.357 151587.24 1.3610823 -0.45902903 -2.2479258 37.409622 -11.968859 -2.958799 320 10080 0 3.1744355 -58117.358 0 -58117.358 151587.04 4.240505 3.1858142 2.0969873 17.995131 -23.01227 -12.317652 321 10080 0 2.2992508 -58117.358 0 -58117.358 151587.08 2.9353123 2.3015553 1.6608847 13.094153 -6.3407929 -6.0338723 322 10080 0 1.2337611 -58117.358 0 -58117.358 151587.14 1.8066377 1.2323701 0.66227555 12.892708 -1.653575 -3.1495674 323 10080 0 -0.51061841 -58117.358 0 -58117.358 151587.23 -0.0013840711 -0.51592622 -1.0145449 12.315194 2.3567731 0.76483725 324 10080 0 -2.8455419 -58117.358 0 -58117.358 151587.35 -2.378417 -2.8533115 -3.3048973 9.813474 -0.11437164 5.6904363 325 10080 0 3.6928244 -58117.358 0 -58117.358 151587.01 4.0066573 3.6871944 3.3846214 5.0104533 -5.9687914 -1.299385 326 10080 0 4.1840726 -58117.358 0 -58117.358 151586.98 4.3308003 4.1736525 4.047765 2.5998944 -2.3661041 -2.7336334 327 10080 0 1.5894777 -58117.358 0 -58117.358 151587.12 1.7036945 1.576724 1.4880147 2.5363662 0.01466147 -1.0780942 328 10080 0 -0.049051723 -58117.358 0 -58117.358 151587.2 0.061223888 -0.060964147 -0.14741491 2.4475767 0.13294246 -0.27620662 329 10080 0 0.15404385 -58117.358 0 -58117.358 151587.19 0.26070494 0.15108234 0.050344276 2.1341473 -0.53964297 0.40426463 330 10080 0 -0.064101867 -58117.358 0 -58117.358 151587.2 -0.010311411 -0.056388874 -0.12560531 1.5239285 0.91974184 0.88226738 331 10080 0 -0.59512948 -58117.358 0 -58117.358 151587.23 -0.66759152 -0.55209021 -0.56570672 -0.89038608 0.014752209 -1.2388297 332 10080 0 0.58014586 -58117.358 0 -58117.358 151587.17 0.46362147 0.62535331 0.65146279 -2.1183744 -0.13155022 -0.16365436 333 10080 0 -0.66007238 -58117.358 0 -58117.358 151587.23 -0.771538 -0.63491274 -0.57376639 -2.1078214 0.35941998 0.32117783 334 10080 0 -1.1606577 -58117.358 0 -58117.358 151587.26 -1.1395191 -1.2628601 -1.0795938 -1.5001606 -2.0541965 -0.15185418 335 10080 0 1.2288041 -58117.358 0 -58117.358 151587.14 1.9976308 0.25362708 1.4351545 3.3748132 -4.1129604 0.037040286 336 10080 0 1.0082434 -58117.358 0 -58117.358 151587.15 1.8439832 -0.079398343 1.2601453 4.5963062 -0.45377655 0.89512488 337 10080 0 -1.233982 -58117.358 0 -58117.358 151587.27 -0.68245754 -1.8902175 -1.129271 4.3099094 0.78319267 -0.26194014 338 10080 0 -0.95903051 -58117.358 0 -58117.358 151587.25 -0.8320083 -0.88809473 -1.1569885 3.7215831 -0.33391477 -1.5851966 339 10080 0 2.6908615 -58117.358 0 -58117.358 151587.06 2.2274576 3.7229694 2.1221576 2.496281 0.49528885 0.86589486 340 10080 0 0.82400577 -58117.358 0 -58117.358 151587.16 0.034832163 2.3487121 0.088473037 1.2730775 -0.36344433 1.5633622 341 10080 0 -0.62366777 -58117.358 0 -58117.358 151587.23 -1.3037627 0.65113665 -1.2183773 0.97799593 -0.11134359 0.39283408 342 10080 0 0.98777772 -58117.358 0 -58117.358 151587.15 0.63093264 1.6678085 0.66459204 0.90602073 0.18646971 -0.25686417 343 10080 0 -0.29719245 -58117.358 0 -58117.358 151587.21 -0.10414571 -0.60435263 -0.18307901 0.73523407 -0.23126737 -0.53697316 344 10080 0 -0.29189539 -58117.358 0 -58117.358 151587.21 0.12175647 -1.0029677 0.0055251143 0.58335518 0.50880017 0.39274708 345 10080 0 0.42861787 -58117.358 0 -58117.358 151587.18 1.1143489 -0.73671528 0.90821994 0.26287125 -0.032066048 1.1053754 346 10080 0 -0.31118166 -58117.358 0 -58117.358 151587.21 0.29105896 -1.3056783 0.081074419 -0.32471781 -1.4992889 -1.4467975 347 10080 0 -0.76013047 -58117.358 0 -58117.358 151587.24 -0.37142475 -1.4080585 -0.50090816 -0.91811743 -0.6678151 -2.5974864 348 10080 0 -0.082706003 -58117.358 0 -58117.358 151587.2 0.16630886 -0.52010177 0.1056749 -1.0562974 0.91048124 -0.72415626 349 10080 0 0.13125452 -58117.358 0 -58117.358 151587.19 0.32205332 -0.19047681 0.26218703 -1.0588412 0.088740064 -0.10563758 350 10080 0 -0.49913718 -58117.358 0 -58117.358 151587.22 -0.49236028 -0.54086045 -0.46419081 -0.90091428 -0.47894404 0.13612445 351 10080 0 0.050919892 -58117.358 0 -58117.358 151587.2 -0.25854905 0.44528296 -0.03397423 -0.57994809 0.73007831 0.61407974 352 10080 0 1.9096333 -58117.358 0 -58117.358 151587.1 0.66921761 3.6527697 1.4069126 0.7078977 0.48746501 -0.31877868 353 10080 0 -0.037416192 -58117.358 0 -58117.358 151587.2 -1.2397113 1.667786 -0.54032327 1.0102754 -0.45148924 -0.4583357 354 10080 0 -1.713938 -58117.358 0 -58117.358 151587.29 -2.287906 -0.92358238 -1.9303255 1.1599564 0.7638167 0.75055045 355 10080 0 -1.3747746 -58117.358 0 -58117.358 151587.27 -0.17646348 -3.0754552 -0.87240518 1.428015 0.56538138 1.6795829 356 10080 0 -0.18530887 -58117.358 0 -58117.358 151587.21 1.1987755 -2.1142272 0.35952505 1.463249 -0.3288247 0.72629006 357 10080 0 0.09942836 -58117.358 0 -58117.358 151587.19 1.1186406 -1.2981336 0.47777811 1.4208479 0.27363919 0.062040045 358 10080 0 -0.063698691 -58117.358 0 -58117.358 151587.2 0.53780875 -0.82391082 0.095005997 1.3380775 -0.51058763 -0.32656425 359 10080 0 -0.12570571 -58117.358 0 -58117.358 151587.21 -0.36652338 0.34001295 -0.3506067 1.1286607 0.43320789 0.11931827 360 10080 0 0.11703183 -58117.358 0 -58117.358 151587.19 -0.7602873 1.5088822 -0.39749945 0.85396648 -0.26705894 0.022034751 361 10080 0 -0.17235228 -58117.358 0 -58117.358 151587.21 -1.7139395 1.9365676 -0.73968497 -0.32232713 1.0214736 0.2804969 362 10080 0 -0.12715151 -58117.358 0 -58117.358 151587.2 -1.7800888 1.9580888 -0.55945455 -1.5201875 -0.73265336 -0.44548819 363 10080 0 0.52737241 -58117.358 0 -58117.358 151587.17 -0.19868322 0.89703743 0.883763 -3.9915611 0.50751812 0.37124793 364 10080 0 -0.14355439 -58117.358 0 -58117.358 151587.2 -0.38326659 -0.45561674 0.40822015 -4.6257099 -0.42482584 -0.063452963 365 10080 0 -0.86916441 -58117.358 0 -58117.358 151587.24 0.22291984 -2.6005713 -0.22984178 -5.3408921 1.8445299 0.033170946 366 10080 0 0.14792689 -58117.358 0 -58117.358 151587.19 4.4814259 -4.6253896 0.58774437 -6.822487 -1.3336282 -1.7166023 367 10080 0 2.3794819 -58117.358 0 -58117.358 151587.07 11.318867 -5.9726689 1.7922474 -9.7504468 4.1448139 4.3092109 368 10080 0 0.40371362 -58117.358 0 -58117.358 151587.17 22.806406 -16.691132 -4.904133 -20.892582 -5.0639537 9.5344222 369 10080 0 -2.6945934 -58117.358 0 -58117.358 151587.33 26.349625 -23.083202 -11.350203 -31.198678 -1.8840208 3.4978194 370 10080 0 8.3824086 -58117.358 0 -58117.358 151586.74 16.75225 3.0120762 5.3828991 -25.969165 8.3789752 -5.7812187 371 10080 0 2.1552861 -58117.358 0 -58117.358 151587.07 2.2923148 2.7024403 1.4711033 -23.250916 -1.9182634 -6.7220582 372 10080 0 -1.7309256 -58117.358 0 -58117.358 151587.28 -3.3503901 -0.21516688 -1.62722 -21.883576 0.86130421 0.016999756 373 10080 0 8.0746573 -58117.358 0 -58117.358 151586.76 6.7730634 8.2303913 9.2205173 -16.911601 -6.3732539 1.2365926 374 10080 0 6.3267798 -58117.358 0 -58117.358 151586.86 5.55709 4.0002092 9.4230403 -7.0204844 2.6548594 5.5783155 375 10080 0 -0.1029231 -58117.358 0 -58117.358 151587.2 -0.65575421 -2.6016292 2.9486141 -4.5613196 0.31300571 1.960418 376 10080 0 0.016027203 -58117.358 0 -58117.358 151587.19 -0.48550684 -1.9691097 2.5026982 -4.4382603 -0.49611673 0.24050218 377 10080 0 -0.0077843092 -58117.358 0 -58117.358 151587.19 -0.44103174 -1.1594427 1.5771215 -4.2075476 1.0137968 0.065501131 378 10080 0 -0.012785314 -58117.358 0 -58117.358 151587.19 -0.25294882 0.21286711 0.0017257725 -3.7271321 -0.5916068 -0.872937 379 10080 0 0.030869527 -58117.358 0 -58117.358 151587.19 0.08136704 1.9326422 -1.9214007 -2.6991094 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2.7617655 -0.56033547 -0.054994023 412 10080 0 1.0743494 -58117.358 0 -58117.358 151587.14 1.1927385 1.0545921 0.9757177 2.4689461 0.4245065 0.23175296 413 10080 0 1.3322054 -58117.358 0 -58117.358 151587.13 2.0302169 -0.055757357 2.0221568 1.8752628 -0.16946009 -0.23388522 414 10080 0 -0.89424563 -58117.358 0 -58117.358 151587.24 -0.20384332 -2.3152307 -0.16366283 1.5666227 0.11368168 -0.015759381 415 10080 0 0.86682782 -58117.358 0 -58117.358 151587.15 0.57305804 1.5776188 0.4498066 0.32965317 -0.56069249 0.39125046 416 10080 0 0.40185659 -58117.358 0 -58117.358 151587.17 -0.084525065 1.4947192 -0.2046244 0.023726914 0.075236824 0.36386906 417 10080 0 -0.68218582 -58117.358 0 -58117.358 151587.23 -0.98640798 -0.0041684779 -1.055981 -0.028151661 -0.19009279 -0.34891739 418 10080 0 -0.19780764 -58117.358 0 -58117.358 151587.21 -0.19834556 -0.21659633 -0.17848104 -0.079893909 0.29356316 -0.34750681 419 10080 0 0.32899039 -58117.358 0 -58117.358 151587.18 0.45663909 0.043842115 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21.837078 428 10080 0 4.2660811 -58117.358 0 -58117.358 151586.96 -3.8224026 19.924613 -3.3039675 -23.74264 10.238126 7.9845327 429 10080 0 1.8160358 -58117.358 0 -58117.358 151587.09 -5.426027 15.856369 -4.982235 -23.298317 0.99538382 2.9472995 430 10080 0 -4.3846229 -58117.358 0 -58117.358 151587.41 -7.6511283 1.0336884 -6.5364287 -20.805076 -5.2649834 -5.3316822 431 10080 0 -2.6338099 -58117.358 0 -58117.358 151587.32 -2.7155832 -4.3601837 -0.82566277 -18.31209 1.9499032 -3.5922787 432 10080 0 5.1926617 -58117.358 0 -58117.358 151586.91 6.1887856 1.5077837 7.8814159 -15.927262 -1.7533652 2.6170566 433 10080 0 -1.7234973 -58117.358 0 -58117.358 151587.28 -0.37084956 -5.8252913 1.0256491 -11.088935 0.84391719 6.2271146 434 10080 0 -1.5365392 -58117.358 0 -58117.358 151587.27 -0.55805925 -4.5676415 0.51608302 -8.5920491 -1.5300725 -0.3051582 435 10080 0 0.32527051 -58117.358 0 -58117.358 151587.17 0.94678297 -1.9181312 1.9471598 -7.9788596 0.91553289 -0.32467593 436 10080 0 2.1574252 -58117.358 0 -58117.358 151587.08 1.2967924 3.5935094 1.5819739 -5.5704464 -1.442801 -0.54563778 437 10080 0 -0.077309908 -58117.358 0 -58117.358 151587.19 -1.4133151 2.4906401 -1.3092547 -4.3692144 0.63580214 0.48557811 438 10080 0 -3.0945229 -58117.358 0 -58117.358 151587.35 -4.1170598 -0.95135225 -4.2151568 -1.9274175 -0.83527304 -0.43539585 439 10080 0 -0.88553501 -58117.358 0 -58117.358 151587.24 -1.5710324 0.60553954 -1.6911121 -0.70123437 -0.014860834 -0.20565088 440 10080 0 0.87724263 -58117.358 0 -58117.358 151587.15 0.43161822 1.8338355 0.36627413 -0.65592023 0.08202037 0.10565318 441 10080 0 -0.037052818 -58117.358 0 -58117.358 151587.19 -0.012644183 -0.13375668 0.035242412 -0.5490949 -0.22900621 0.10527787 442 10080 0 -0.11037502 -58117.358 0 -58117.358 151587.2 -0.0419754 -0.31480031 0.025650654 -0.52071805 0.0310017 0.095960407 443 10080 0 0.2888972 -58117.358 0 -58117.358 151587.18 0.3205563 0.1730606 0.37307469 -0.44115222 -0.057987744 -0.22231013 444 10080 0 -0.60260177 -58117.358 0 -58117.358 151587.22 -0.74159667 -0.32665705 -0.7395516 -0.14242715 0.48403905 0.12501766 445 10080 0 -1.0370269 -58117.358 0 -58117.358 151587.25 -1.4392402 -0.096577459 -1.575263 0.45888624 -0.050099534 0.3036486 446 10080 0 1.1197973 -58117.358 0 -58117.358 151587.13 0.74703206 2.036245 0.57611481 0.77040821 -0.26157183 -0.069045241 447 10080 0 1.5768528 -58117.358 0 -58117.358 151587.11 1.356152 2.170092 1.2043145 1.0813427 0.19959258 -0.26955383 448 10080 0 -0.23029645 -58117.358 0 -58117.358 151587.2 -0.31947657 0.079124816 -0.4505376 1.1752235 0.074410186 -0.1861887 449 10080 0 0.0771976 -58117.358 0 -58117.358 151587.19 0.076776865 0.19466424 -0.039848303 1.096624 -0.17139835 0.12789702 450 10080 0 0.10377487 -58117.358 0 -58117.358 151587.19 0.18554748 0.0081011479 0.11767598 0.94565484 0.29817888 0.25706026 451 10080 0 -0.29098428 -58117.358 0 -58117.358 151587.21 0.033286919 -0.97804285 0.071803077 0.3474339 -0.40084635 -0.59632874 452 10080 0 -0.30256806 -58117.358 0 -58117.358 151587.21 0.1784819 -1.408653 0.32246691 -0.257031 -0.22730792 -0.72387252 453 10080 0 -0.064026978 -58117.358 0 -58117.358 151587.19 0.35427969 -1.0380651 0.49170446 -0.29276763 0.11969807 -0.26496826 454 10080 0 0.14703441 -58117.358 0 -58117.358 151587.18 0.32124147 -0.25503589 0.37489764 -0.27488757 -0.34626683 0.24598661 455 10080 0 0.10538546 -58117.358 0 -58117.358 151587.19 0.13816967 0.015353382 0.16263332 -0.25840323 -0.1135918 0.39524883 456 10080 0 -0.042857553 -58117.358 0 -58117.358 151587.19 -0.024378326 -0.11044986 0.0062555288 -0.24351168 0.051713929 0.037048978 457 10080 0 0.10806219 -58117.358 0 -58117.358 151587.19 0.10968534 0.08978988 0.12471135 -0.21340307 -0.24383838 -0.15802404 458 10080 0 0.96422398 -58117.358 0 -58117.358 151587.14 0.57283001 1.8571587 0.46268326 0.39763406 0.85459492 -0.50753277 459 10080 0 0.2864987 -58117.358 0 -58117.358 151587.18 -0.68736466 2.6398202 -1.0929594 1.6076959 0.085766758 -0.92175297 460 10080 0 -0.68021321 -58117.358 0 -58117.358 151587.23 -1.3737135 1.0966776 -1.7636038 1.8921509 -0.20268883 0.58035006 461 10080 0 0.90572186 -58117.358 0 -58117.358 151587.15 0.87189783 1.1788857 0.66638203 1.9360969 0.35239718 0.45854251 462 10080 0 0.029006972 -58117.358 0 -58117.358 151587.19 0.19629771 -0.14968299 0.040406192 1.8691769 -0.32287246 -0.18854332 463 10080 0 -1.4058721 -58117.358 0 -58117.358 151587.27 -1.0125525 -2.1631978 -1.0418662 1.5713786 0.36615214 -0.38002493 464 10080 0 -0.44704706 -58117.358 0 -58117.358 151587.22 0.49105241 -2.5828268 0.75063317 0.36644231 0.65897019 -0.31501055 465 10080 0 0.055781852 -58117.358 0 -58117.358 151587.19 0.92279948 -1.9052629 1.149809 0.21098813 -0.1187557 -0.27515456 466 10080 0 0.025464353 -58117.358 0 -58117.358 151587.19 0.34945849 -0.71204243 0.438977 0.12765395 0.34410992 0.5092148 467 10080 0 -0.021308884 -58117.358 0 -58117.358 151587.19 0.038438582 -0.14115964 0.038794404 0.096820301 -0.32544762 0.098893405 468 10080 0 -0.022002097 -58117.358 0 -58117.358 151587.19 -0.099304907 0.16254889 -0.12925028 0.080656452 -0.17494893 -0.067273185 469 10080 0 -0.022002097 -58117.358 0 -58117.358 151587.19 -0.099304907 0.16254889 -0.12925028 0.080656452 -0.17494893 -0.067273185 Loop time of 79.1432 on 2 procs for 193 steps with 10080 atoms 99.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -58117.0454559377 -58117.358174124 -58117.358174124 Force two-norm initial, final = 369.9599 0.098638519 Force max component initial, final = 304.21447 0.076082927 Final line search alpha, max atom move = 1.2835501e-06 9.765625e-08 Iterations, force evaluations = 193 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.399 | 77.606 | 77.812 | 2.3 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.023 | 1.229 | 1.4351 | 18.6 | 1.55 Output | 0.013564 | 0.015389 | 0.017215 | 1.5 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2931 | | | 0.37 Nlocal: 5040 ave 5040 max 5040 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 9196 ave 9196 max 9196 min Histogram: 2 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 705536 ave 705600 max 705472 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1411072 Ave neighs/atom = 139.9873 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:02:47