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 22.155274) 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 = 0.037 seconds Changing box ... triclinic box = (0 0 0) to (67.183259 101.7763 22.155274) 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_534993486058_001#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 = 21 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) = 6.24 | 6.24 | 6.24 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 10080 0 2187.0921 -58110.554 0 -58110.554 151490.31 3777.2735 1647.9161 1136.0865 1565.1674 95.406618 43.257175 1 10080 0 2194.8629 -58112.332 0 -58112.332 151490.31 3677.569 1663.6393 1243.3805 1410.0162 109.50566 42.388243 2 10080 0 2131.0657 -58113.679 0 -58113.679 151490.31 3563.816 1597.092 1232.2892 1378.7339 121.31395 44.066279 3 10080 0 2119.8386 -58114.345 0 -58114.345 151490.31 3511.4614 1600.3912 1247.6631 1313.8811 133.96643 52.525222 4 10080 0 2079.3192 -58114.884 0 -58114.884 151490.31 3478.1715 1572.9691 1186.8171 1328.7927 164.54269 88.894729 5 10080 0 2071.0651 -58115.16 0 -58115.16 151490.31 3438.5795 1578.8738 1195.7419 1273.3349 170.54325 102.60146 6 10080 0 2056.276 -58115.567 0 -58115.567 151490.31 3389.6548 1559.3516 1219.8216 1240.2525 182.38494 100.23291 7 10080 0 2053.6942 -58115.734 0 -58115.734 151490.31 3387.4901 1550.7761 1222.8165 1240.8524 185.1431 105.88446 8 10080 0 2049.2711 -58115.855 0 -58115.855 151490.31 3391.9963 1546.205 1209.6121 1259.1967 188.41278 119.40114 9 10080 0 2040.0783 -58115.979 0 -58115.979 151490.31 3384.7483 1533.3436 1202.1429 1274.4715 192.82248 146.45317 10 10080 0 2035.6899 -58116.066 0 -58116.066 151490.31 3371.6157 1530.2798 1205.1741 1272.5399 200.3231 167.76686 11 10080 0 2030.6629 -58116.127 0 -58116.127 151490.31 3363.9772 1526.7075 1201.3041 1271.6173 203.42151 169.23182 12 10080 0 2024.2914 -58116.198 0 -58116.198 151490.31 3349.7379 1520.7279 1202.4085 1258.657 204.21924 171.68901 13 10080 0 2020.4073 -58116.234 0 -58116.234 151490.31 3341.4478 1518.9719 1200.8023 1253.5541 205.75867 173.6874 14 10080 0 2011.7286 -58116.279 0 -58116.279 151490.31 3331.7948 1511.7946 1191.5964 1253.3648 207.25111 179.2128 15 10080 0 2004.1395 -58116.344 0 -58116.344 151490.31 3317.6544 1506.6628 1188.1014 1243.6117 209.32955 187.0215 16 10080 0 2002.2494 -58116.391 0 -58116.391 151490.31 3313.8856 1503.2902 1189.5723 1241.7407 213.45377 187.30099 17 10080 0 2000.49 -58116.423 0 -58116.423 151490.31 3312.4267 1499.2769 1189.7663 1241.9921 214.43149 188.27487 18 10080 0 1995.7805 -58116.481 0 -58116.481 151490.31 3308.3615 1492.9151 1186.0649 1243.5725 216.60416 192.80616 19 10080 0 1991.0632 -58116.509 0 -58116.509 151490.31 3305.8825 1489.1458 1178.1612 1247.5579 217.3686 194.33974 20 10080 0 1984.9824 -58116.534 0 -58116.534 151490.31 3301.0534 1483.4813 1170.4126 1247.3319 215.07223 195.93306 21 10080 0 1980.3063 -58116.559 0 -58116.559 151490.31 3291.2789 1479.0749 1170.5652 1237.7716 215.27321 196.24946 22 10080 0 1979.0553 -58116.574 0 -58116.574 151490.31 3289.1624 1477.7873 1170.2161 1236.9538 217.0792 195.10792 23 10080 0 1979.9483 -58116.585 0 -58116.585 151490.31 3290.6942 1477.7235 1171.4271 1237.2186 217.26532 194.20255 24 10080 0 1978.5761 -58116.596 0 -58116.596 151490.31 3291.1808 1475.8263 1168.7211 1241.206 218.33592 193.55319 25 10080 0 1976.8714 -58116.612 0 -58116.612 151490.31 3289.323 1473.7899 1167.5012 1241.6179 216.78 194.02327 26 10080 0 1970.0221 -58116.637 0 -58116.637 151490.31 3286.4639 1465.2494 1158.3529 1244.5254 214.74399 194.85022 27 10080 0 1962.7551 -58116.662 0 -58116.662 151490.31 3280.7627 1457.0345 1150.468 1243.755 213.68186 195.45862 28 10080 0 1960.8835 -58116.699 0 -58116.699 151490.31 3275.4559 1455.6366 1151.5581 1239.8233 215.21398 194.90769 29 10080 0 1960.1285 -58116.716 0 -58116.716 151490.31 3273.8216 1454.4859 1152.0779 1238.8275 216.32992 193.95006 30 10080 0 1960.2951 -58116.72 0 -58116.72 151490.31 3273.4292 1454.9054 1152.5507 1237.9137 216.55202 193.9392 31 10080 0 1958.8603 -58116.724 0 -58116.724 151490.31 3272.6773 1453.4624 1150.4412 1239.0083 217.14933 193.769 32 10080 0 1958.1106 -58116.73 0 -58116.73 151490.31 3270.3769 1453.1963 1150.7586 1235.725 217.57978 194.33501 33 10080 0 1953.4151 -58116.746 0 -58116.746 151490.31 3266.3392 1448.2925 1145.6137 1235.0949 218.32941 196.70412 34 10080 0 1952.8582 -58116.754 0 -58116.754 151490.31 3266.0414 1447.0571 1145.4759 1233.6914 218.20082 197.26386 35 10080 0 1951.9413 -58116.766 0 -58116.766 151490.31 3265.5608 1445.435 1144.828 1235.0594 218.60865 197.93975 36 10080 0 1952.0811 -58116.773 0 -58116.773 151490.31 3266.1998 1445.3103 1144.7333 1235.2855 219.34184 198.15291 37 10080 0 1951.5893 -58116.776 0 -58116.776 151490.31 3266.281 1444.5582 1143.9288 1236.3124 219.57563 198.37297 38 10080 0 1950.4001 -58116.782 0 -58116.782 151490.31 3265.2007 1443.184 1142.8157 1237.2138 219.17417 198.50062 39 10080 0 1948.9124 -58116.788 0 -58116.788 151490.31 3262.5944 1442.0364 1142.1063 1233.867 217.92428 198.16924 40 10080 0 1947.1092 -58116.791 0 -58116.791 151490.31 3261.2196 1440.5158 1139.5921 1234.8956 218.15271 197.73748 41 10080 0 1947.2772 -58116.795 0 -58116.795 151490.31 3260.9837 1440.5668 1140.2811 1233.6546 218.55639 197.2763 42 10080 0 1946.6062 -58116.801 0 -58116.801 151490.31 3260.7334 1439.3356 1139.7496 1234.3713 218.3679 197.20419 43 10080 0 1946.1535 -58116.807 0 -58116.807 151490.31 3260.7121 1438.7698 1138.9786 1234.7171 218.4487 197.13019 44 10080 0 1943.6269 -58116.818 0 -58116.818 151490.31 3259.4243 1436.4837 1134.9728 1237.2822 218.36326 196.96536 45 10080 0 1938.7386 -58116.837 0 -58116.837 151490.31 3256.5864 1430.3113 1129.3179 1238.8594 216.66907 196.54401 46 10080 0 1937.1426 -58116.854 0 -58116.854 151490.31 3254.1456 1428.4416 1128.8406 1236.1736 216.54217 196.19446 47 10080 0 1935.011 -58116.863 0 -58116.863 151490.31 3251.1474 1426.6819 1127.2036 1235.9329 217.88298 195.75824 48 10080 0 1933.9169 -58116.868 0 -58116.868 151490.31 3249.4447 1425.606 1126.6999 1234.3797 218.52737 195.58507 49 10080 0 1933.8535 -58116.874 0 -58116.874 151490.31 3249.4647 1425.1574 1126.9385 1232.9697 217.96 195.83831 50 10080 0 1933.3378 -58116.876 0 -58116.876 151490.31 3249.4809 1424.5372 1125.9953 1233.3573 217.55832 196.28802 51 10080 0 1932.8858 -58116.877 0 -58116.877 151490.31 3249.3659 1424.204 1125.0874 1233.6812 217.38001 196.75192 52 10080 0 1932.2328 -58116.879 0 -58116.879 151490.31 3248.7803 1423.9115 1124.0066 1233.9937 217.60715 197.35959 53 10080 0 1930.8667 -58116.885 0 -58116.885 151490.31 3247.5935 1421.9446 1123.0618 1232.9923 218.43108 198.73044 54 10080 0 1927.4306 -58116.894 0 -58116.894 151490.31 3244.9232 1417.0549 1120.3138 1229.571 221.60845 202.63669 55 10080 0 1924.0299 -58116.902 0 -58116.902 151490.31 3242.4892 1413.4341 1116.1665 1229.2915 223.41735 205.00134 56 10080 0 1919.7431 -58116.913 0 -58116.913 151490.31 3239.0441 1408.9265 1111.2587 1230.3693 221.84412 206.44484 57 10080 0 1918.2461 -58116.919 0 -58116.919 151490.31 3237.5547 1407.2384 1109.9453 1229.1108 220.98834 206.74372 58 10080 0 1916.4388 -58116.927 0 -58116.927 151490.31 3236.1102 1404.8563 1108.3498 1227.7681 220.88146 205.45371 59 10080 0 1914.4715 -58116.937 0 -58116.937 151490.31 3234.6596 1402.5256 1106.2294 1229.0922 220.85256 204.06749 60 10080 0 1914.4561 -58116.946 0 -58116.946 151490.31 3234.0378 1402.6679 1106.6626 1227.9401 220.6948 203.31832 61 10080 0 1913.9858 -58116.951 0 -58116.951 151490.31 3233.6305 1402.4076 1105.9192 1228.2362 220.69577 203.0179 62 10080 0 1913.432 -58116.954 0 -58116.954 151490.31 3233.4798 1401.9269 1104.8893 1228.947 220.47461 202.79191 63 10080 0 1913.1688 -58116.956 0 -58116.956 151490.31 3233.5744 1401.7275 1104.2044 1229.0387 219.80179 202.21245 64 10080 0 1912.7241 -58116.958 0 -58116.958 151490.31 3233.4737 1401.3997 1103.2988 1229.5742 219.23736 201.36851 65 10080 0 1912.2741 -58116.96 0 -58116.96 151490.31 3232.8192 1400.8112 1103.192 1230.0531 219.479 200.59139 66 10080 0 1912.4165 -58116.962 0 -58116.962 151490.31 3232.5529 1400.6325 1104.0642 1229.2089 219.34094 199.4915 67 10080 0 1912.4433 -58116.964 0 -58116.964 151490.31 3232.7653 1400.5906 1103.9738 1228.9557 219.00561 199.49914 68 10080 0 1912.1255 -58116.964 0 -58116.964 151490.31 3232.855 1400.3224 1103.1991 1229.4196 218.77718 199.69362 69 10080 0 1911.9636 -58116.965 0 -58116.965 151490.31 3232.7979 1400.2584 1102.8345 1229.4009 218.71406 199.87034 70 10080 0 1911.1935 -58116.966 0 -58116.966 151490.31 3232.6194 1399.6093 1101.3517 1230.0238 218.46305 200.27628 71 10080 0 1910.2041 -58116.967 0 -58116.967 151490.31 3232.5806 1398.434 1099.5978 1230.7181 218.2141 200.48483 72 10080 0 1909.4523 -58116.973 0 -58116.973 151490.31 3232.4342 1396.6412 1099.2814 1228.3937 219.38714 199.80182 73 10080 0 1906.4745 -58116.981 0 -58116.981 151490.31 3231.0224 1392.2455 1096.1556 1228.7171 219.97995 199.24666 74 10080 0 1904.3762 -58116.988 0 -58116.988 151490.31 3229.8251 1389.9008 1093.4028 1229.7742 218.67638 199.79292 75 10080 0 1903.8801 -58116.991 0 -58116.991 151490.31 3229.4299 1389.6282 1092.5822 1229.2474 218.13773 200.20275 76 10080 0 1903.1017 -58116.993 0 -58116.993 151490.31 3229.0429 1388.8731 1091.389 1229.9362 217.92962 200.34762 77 10080 0 1902.9108 -58116.994 0 -58116.994 151490.31 3228.8197 1388.3481 1091.5646 1229.439 217.93219 200.06987 78 10080 0 1902.9783 -58116.995 0 -58116.995 151490.31 3228.5452 1388.2397 1092.1499 1228.3211 218.23716 199.73059 79 10080 0 1902.6326 -58116.996 0 -58116.996 151490.31 3228.2046 1388.0605 1091.6328 1228.5236 218.41213 199.79524 80 10080 0 1901.3786 -58116.997 0 -58116.997 151490.31 3227.3719 1386.8546 1089.9092 1228.8327 217.81374 200.26559 81 10080 0 1901.0645 -58116.997 0 -58116.997 151490.31 3227.1438 1386.5359 1089.514 1228.6766 217.74485 200.38764 82 10080 0 1901.4454 -58116.998 0 -58116.998 151490.31 3227.3685 1386.8057 1090.162 1228.357 218.23673 200.14472 83 10080 0 1901.5461 -58116.999 0 -58116.999 151490.31 3227.5016 1386.7153 1090.4215 1228.3678 218.37348 199.99131 84 10080 0 1901.6446 -58116.999 0 -58116.999 151490.31 3227.5929 1386.7169 1090.6238 1228.2148 218.42012 199.94699 85 10080 0 1901.3306 -58117 0 -58117 151490.31 3227.4493 1386.5161 1090.0265 1228.2809 218.47699 200.23871 86 10080 0 1900.4662 -58117 0 -58117 151490.31 3227.1269 1385.6337 1088.6379 1228.8031 218.37343 200.69367 87 10080 0 1900.0071 -58117.002 0 -58117.002 151490.31 3226.9937 1384.7724 1088.255 1228.8225 218.20396 200.68466 88 10080 0 1899.906 -58117.003 0 -58117.003 151490.31 3226.8373 1384.0849 1088.7958 1227.3326 218.65221 200.44818 89 10080 0 1899.3209 -58117.005 0 -58117.005 151490.31 3226.2469 1383.321 1088.3948 1226.5201 219.55306 200.39543 90 10080 0 1898.2575 -58117.007 0 -58117.007 151490.31 3225.6219 1382.4159 1086.7345 1227.5158 219.33801 200.70673 91 10080 0 1897.906 -58117.008 0 -58117.008 151490.31 3225.4972 1382.118 1086.1029 1227.5058 218.76115 200.9867 92 10080 0 1897.7456 -58117.008 0 -58117.008 151490.31 3225.5482 1381.9371 1085.7515 1227.6777 218.52991 201.08031 93 10080 0 1897.5009 -58117.009 0 -58117.009 151490.31 3225.6674 1381.5252 1085.3102 1228.4427 218.72405 200.9034 94 10080 0 1897.8524 -58117.009 0 -58117.009 151490.31 3226.2859 1381.3015 1085.97 1228.0498 218.90251 200.30992 95 10080 0 1897.6894 -58117.01 0 -58117.01 151490.31 3226.2932 1380.9078 1085.8673 1227.6824 218.64715 200.15382 96 10080 0 1896.1665 -58117.012 0 -58117.012 151490.31 3225.2995 1379.6484 1083.5515 1228.5178 218.27832 200.47269 97 10080 0 1895.2002 -58117.013 0 -58117.013 151490.31 3224.5565 1378.8842 1082.1599 1228.236 217.98529 200.70079 98 10080 0 1895.2124 -58117.014 0 -58117.014 151490.31 3224.5009 1378.6261 1082.5102 1227.4683 218.0385 200.52923 99 10080 0 1895.1906 -58117.015 0 -58117.015 151490.31 3224.542 1378.4029 1082.6269 1227.753 218.3014 200.36086 100 10080 0 1895.5122 -58117.015 0 -58117.015 151490.31 3224.794 1378.5537 1083.189 1227.4385 218.51094 200.21406 101 10080 0 1895.5569 -58117.015 0 -58117.015 151490.31 3224.986 1378.5686 1083.1161 1227.302 218.37236 200.31228 102 10080 0 1895.2087 -58117.016 0 -58117.016 151490.31 3225.0248 1378.2064 1082.395 1227.7694 218.20088 200.5382 103 10080 0 1894.9454 -58117.016 0 -58117.016 151490.31 3224.7638 1377.921 1082.1513 1228.05 218.35071 200.56546 104 10080 0 1894.9075 -58117.016 0 -58117.016 151490.31 3224.566 1377.8143 1082.3421 1227.7115 218.50944 200.53912 105 10080 0 1895.0095 -58117.016 0 -58117.016 151490.31 3224.6748 1377.8732 1082.4805 1227.3176 218.4359 200.51236 106 10080 0 1894.6714 -58117.017 0 -58117.017 151490.31 3224.6417 1377.528 1081.8444 1227.5175 218.39278 200.56819 107 10080 0 1894.054 -58117.017 0 -58117.017 151490.31 3224.2124 1376.9689 1080.9807 1227.8738 218.57777 200.75241 108 10080 0 1893.1878 -58117.019 0 -58117.019 151490.31 3223.4431 1375.8632 1080.2572 1227.133 218.69485 200.95518 109 10080 0 1892.604 -58117.021 0 -58117.021 151490.31 3223.2947 1374.7803 1079.7371 1226.7712 218.46771 200.86259 110 10080 0 1892.0193 -58117.022 0 -58117.022 151490.31 3223.5506 1373.9046 1078.6027 1227.455 218.65376 200.84966 111 10080 0 1891.7771 -58117.023 0 -58117.023 151490.31 3223.8466 1373.4702 1078.0145 1227.4024 218.85115 200.8882 112 10080 0 1890.9513 -58117.025 0 -58117.025 151490.31 3223.5701 1372.1763 1077.1076 1226.9448 218.60523 200.96493 113 10080 0 1889.5816 -58117.027 0 -58117.027 151490.31 3222.781 1370.4755 1075.4884 1227.6893 218.36769 201.07732 114 10080 0 1887.5537 -58117.029 0 -58117.029 151490.31 3221.4444 1368.0858 1073.1308 1227.7709 218.31071 201.27562 115 10080 0 1886.8327 -58117.032 0 -58117.032 151490.31 3221.1294 1367.1113 1072.2572 1226.233 218.52761 201.22479 116 10080 0 1884.8903 -58117.034 0 -58117.034 151490.31 3221.0977 1364.4495 1069.1238 1226.5233 218.85781 200.92677 117 10080 0 1882.6535 -58117.036 0 -58117.036 151490.31 3220.4258 1361.4818 1066.0529 1227.0436 218.86369 200.8556 118 10080 0 1881.1463 -58117.039 0 -58117.039 151490.31 3219.198 1359.4681 1064.7727 1226.025 218.58453 201.0243 119 10080 0 1880.8705 -58117.04 0 -58117.04 151490.31 3218.9264 1359.2017 1064.4834 1226.0951 218.54543 201.0366 120 10080 0 1880.6922 -58117.04 0 -58117.04 151490.31 3218.8432 1359.02 1064.2132 1226.3633 218.46789 201.09886 121 10080 0 1880.6898 -58117.04 0 -58117.04 151490.31 3218.9337 1358.9823 1064.1533 1226.4821 218.41842 201.14538 122 10080 0 1880.7567 -58117.04 0 -58117.04 151490.31 3219.1232 1359.0001 1064.147 1226.5468 218.40857 201.1484 123 10080 0 1880.7974 -58117.04 0 -58117.04 151490.31 3219.2838 1358.9956 1064.1129 1226.6669 218.41444 201.14102 124 10080 0 1880.8248 -58117.041 0 -58117.041 151490.31 3219.3981 1358.976 1064.1002 1226.8174 218.4243 201.13997 125 10080 0 1880.8301 -58117.041 0 -58117.041 151490.31 3219.4267 1358.9484 1064.1152 1226.8392 218.403 201.16968 126 10080 0 1880.6355 -58117.041 0 -58117.041 151490.31 3219.3323 1358.6961 1063.878 1226.7399 218.35897 201.24113 127 10080 0 1880.3131 -58117.041 0 -58117.041 151490.31 3219.1403 1358.337 1063.462 1226.61 218.43298 201.23645 128 10080 0 1880.154 -58117.041 0 -58117.041 151490.31 3218.9719 1358.13 1063.3603 1226.5425 218.44704 201.24208 129 10080 0 1880.1051 -58117.041 0 -58117.041 151490.31 3219.3119 1357.6875 1063.3159 1226.3068 218.44358 201.14758 130 10080 0 1879.3392 -58117.042 0 -58117.042 151490.31 3219.7568 1356.3587 1061.9021 1227.2416 218.44296 201.09478 131 10080 0 1878.843 -58117.042 0 -58117.042 151490.31 3219.8512 1355.6388 1061.0392 1227.3938 218.33246 201.16181 132 10080 0 1878.2802 -58117.043 0 -58117.043 151490.31 3219.2596 1355.0736 1060.5073 1226.7627 218.13963 201.2448 133 10080 0 1877.4846 -58117.043 0 -58117.043 151490.31 3218.6861 1354.2316 1059.5361 1226.928 218.16307 201.22411 134 10080 0 1877.4341 -58117.043 0 -58117.043 151490.31 3218.7434 1354.0885 1059.4705 1226.7967 218.28514 201.145 135 10080 0 1877.494 -58117.044 0 -58117.044 151490.31 3218.8217 1354.0872 1059.5732 1226.7076 218.30257 201.10651 136 10080 0 1877.4695 -58117.044 0 -58117.044 151490.31 3218.828 1354.0444 1059.5362 1226.8279 218.32064 201.06809 137 10080 0 1877.4821 -58117.044 0 -58117.044 151490.31 3218.8573 1354.0504 1059.5387 1226.8736 218.33231 201.03672 138 10080 0 1877.4832 -58117.044 0 -58117.044 151490.31 3218.876 1354.0573 1059.5164 1226.7956 218.309 201.06769 139 10080 0 1877.3679 -58117.044 0 -58117.044 151490.31 3218.8258 1353.9474 1059.3306 1226.8901 218.29427 201.09662 140 10080 0 1877.1884 -58117.044 0 -58117.044 151490.31 3218.6672 1353.8026 1059.0954 1226.9452 218.30791 201.11791 141 10080 0 1877.1581 -58117.044 0 -58117.044 151490.31 3218.5503 1353.8167 1059.1074 1226.7574 218.34155 201.13447 142 10080 0 1877.1595 -58117.044 0 -58117.044 151490.31 3218.5541 1353.8071 1059.1173 1226.7565 218.37049 201.13496 143 10080 0 1877.1709 -58117.044 0 -58117.044 151490.31 3218.6537 1353.7509 1059.1081 1226.823 218.41249 201.11116 144 10080 0 1877.1874 -58117.044 0 -58117.044 151490.31 3218.7204 1353.7266 1059.1151 1226.8356 218.43174 201.10435 145 10080 0 1877.1792 -58117.044 0 -58117.044 151490.31 3218.6892 1353.7385 1059.11 1226.8066 218.41451 201.12405 146 10080 0 1877.1392 -58117.044 0 -58117.044 151490.31 3218.6402 1353.7228 1059.0547 1226.8156 218.39223 201.15123 147 10080 0 1877.0872 -58117.044 0 -58117.044 151490.31 3218.612 1353.6774 1058.9722 1226.8448 218.38387 201.17094 148 10080 0 1876.9857 -58117.044 0 -58117.044 151490.31 3218.5602 1353.58 1058.8169 1226.8516 218.37631 201.2207 149 10080 0 1876.8424 -58117.044 0 -58117.044 151490.31 3218.5191 1353.3683 1058.6398 1226.7378 218.43642 201.29214 150 10080 0 1876.4302 -58117.044 0 -58117.044 151490.31 3218.4964 1352.7338 1058.0605 1226.7223 218.5956 201.3735 151 10080 0 1875.7767 -58117.044 0 -58117.044 151490.31 3218.5062 1351.7598 1057.0641 1226.8081 218.69382 201.49675 152 10080 0 1874.9584 -58117.045 0 -58117.045 151490.31 3218.3703 1350.6529 1055.8519 1226.9239 218.57143 201.7766 153 10080 0 1874.3591 -58117.045 0 -58117.045 151490.31 3218.3011 1349.8497 1054.9265 1227.1229 218.49345 201.87015 154 10080 0 1873.8445 -58117.045 0 -58117.045 151490.31 3218.3158 1349.1108 1054.1068 1227.2905 218.53751 201.72928 155 10080 0 1872.8501 -58117.045 0 -58117.045 151490.31 3218.1198 1347.7222 1052.7084 1227.3072 218.57425 201.53389 156 10080 0 1872.6264 -58117.045 0 -58117.045 151490.31 3217.9247 1347.4914 1052.4631 1227.2431 218.46637 201.58027 157 10080 0 1872.3806 -58117.045 0 -58117.045 151490.31 3217.7167 1347.3041 1052.1211 1227.2509 218.4022 201.5364 158 10080 0 1872.2124 -58117.045 0 -58117.045 151490.31 3217.4944 1347.2005 1051.9422 1227.2477 218.34225 201.50572 159 10080 0 1872.28 -58117.045 0 -58117.045 151490.31 3217.481 1347.2614 1052.0977 1227.1461 218.35472 201.46341 160 10080 0 1872.3348 -58117.045 0 -58117.045 151490.31 3217.5439 1347.2848 1052.1756 1227.133 218.39544 201.39435 161 10080 0 1872.3295 -58117.045 0 -58117.045 151490.31 3217.5566 1347.2756 1052.1563 1227.1762 218.39084 201.3796 162 10080 0 1872.3326 -58117.045 0 -58117.045 151490.31 3217.5553 1347.29 1052.1525 1227.2075 218.35701 201.3639 163 10080 0 1872.3306 -58117.045 0 -58117.045 151490.31 3217.5357 1347.3057 1052.1503 1227.2358 218.32707 201.33621 164 10080 0 1872.3201 -58117.045 0 -58117.045 151490.31 3217.5132 1347.2988 1052.1484 1227.2332 218.34437 201.31777 165 10080 0 1872.3239 -58117.045 0 -58117.045 151490.31 3217.4934 1347.3079 1052.1704 1227.1943 218.35254 201.31316 166 10080 0 1872.3139 -58117.045 0 -58117.045 151490.31 3217.4666 1347.3037 1052.1715 1227.175 218.35981 201.30983 167 10080 0 1872.2893 -58117.045 0 -58117.045 151490.31 3217.4321 1347.2871 1052.1488 1227.1769 218.36535 201.30608 168 10080 0 1872.2701 -58117.045 0 -58117.045 151490.31 3217.3866 1347.2827 1052.1409 1227.1578 218.36811 201.30545 169 10080 0 1872.284 -58117.045 0 -58117.045 151490.31 3217.387 1347.3004 1052.1646 1227.144 218.36545 201.30904 170 10080 0 1872.2919 -58117.045 0 -58117.045 151490.31 3217.395 1347.3072 1052.1735 1227.1558 218.36821 201.30701 171 10080 0 1872.2884 -58117.045 0 -58117.045 151490.31 3217.4002 1347.3003 1052.1647 1227.1697 218.37274 201.30247 172 10080 0 1872.2946 -58117.045 0 -58117.045 151490.31 3217.4021 1347.3071 1052.1746 1227.1744 218.37183 201.30768 173 10080 0 1872.2931 -58117.045 0 -58117.045 151490.31 3217.3886 1347.3123 1052.1783 1227.1863 218.37203 201.31502 174 10080 0 1872.2842 -58117.045 0 -58117.045 151490.31 3217.3581 1347.315 1052.1795 1227.1825 218.38864 201.31174 175 10080 0 1872.2839 -58117.045 0 -58117.045 151490.31 3217.3423 1347.3175 1052.1919 1227.1551 218.39625 201.31201 176 10080 0 1872.275 -58117.045 0 -58117.045 151490.31 3217.3353 1347.3071 1052.1827 1227.1599 218.39426 201.31433 177 10080 0 1872.2739 -58117.045 0 -58117.045 151490.31 3217.3327 1347.3063 1052.1828 1227.1566 218.39383 201.31469 178 10080 0 1872.2753 -58117.045 0 -58117.045 151490.31 3217.331 1347.3092 1052.1858 1227.152 218.39462 201.31406 179 10080 0 1872.271 -58117.045 0 -58117.045 151490.31 3217.3244 1347.3062 1052.1825 1227.1547 218.39528 201.31433 180 10080 0 1872.2645 -58117.045 0 -58117.045 151490.31 3217.3067 1347.2996 1052.1872 1227.1398 218.39772 201.31543 181 10080 0 1872.2601 -58117.045 0 -58117.045 151490.31 3217.2962 1347.2936 1052.1906 1227.1302 218.40159 201.31423 182 10080 0 1872.2561 -58117.045 0 -58117.045 151490.31 3217.2911 1347.2885 1052.1888 1227.1347 218.40404 201.31328 183 10080 0 1872.2591 -58117.045 0 -58117.045 151490.31 3217.2925 1347.2915 1052.1934 1227.1336 218.40275 201.31448 184 10080 0 1872.2597 -58117.045 0 -58117.045 151490.31 3217.2955 1347.2913 1052.1924 1227.1377 218.40276 201.31432 185 10080 0 1872.2604 -58117.045 0 -58117.045 151490.31 3217.2989 1347.291 1052.1914 1227.1413 218.40271 201.31417 186 10080 0 1872.2616 -58117.045 0 -58117.045 151490.31 3217.301 1347.2913 1052.1926 1227.1413 218.40165 201.31489 187 10080 0 1872.2604 -58117.045 0 -58117.045 151490.31 3217.3032 1347.288 1052.1901 1227.1449 218.4009 201.31473 188 10080 0 1872.2581 -58117.045 0 -58117.045 151490.31 3217.3016 1347.2849 1052.1876 1227.1437 218.4022 201.31279 189 10080 0 1872.2534 -58117.045 0 -58117.045 151490.31 3217.2951 1347.2794 1052.1856 1227.1376 218.40162 201.31265 190 10080 0 1872.2523 -58117.045 0 -58117.045 151490.31 3217.2953 1347.277 1052.1845 1227.1368 218.40144 201.3125 191 10080 0 1872.2519 -58117.045 0 -58117.045 151490.31 3217.2965 1347.2757 1052.1834 1227.1383 218.40164 201.31243 192 10080 0 1872.2517 -58117.045 0 -58117.045 151490.31 3217.3007 1347.2729 1052.1815 1227.1417 218.40124 201.31328 193 10080 0 1872.252 -58117.045 0 -58117.045 151490.31 3217.3019 1347.2723 1052.1817 1227.1408 218.4003 201.31447 194 10080 0 1872.2501 -58117.045 0 -58117.045 151490.31 3217.3014 1347.2697 1052.1791 1227.1397 218.4014 201.3142 195 10080 0 1872.2476 -58117.045 0 -58117.045 151490.31 3217.3004 1347.2661 1052.1763 1227.1372 218.40257 201.31394 196 10080 0 1872.2465 -58117.045 0 -58117.045 151490.31 3217.2991 1347.2643 1052.1761 1227.1352 218.40185 201.31457 197 10080 0 1872.246 -58117.045 0 -58117.045 151490.31 3217.2988 1347.2636 1052.1757 1227.1361 218.4014 201.31466 198 10080 0 1872.246 -58117.045 0 -58117.045 151490.31 3217.2996 1347.2629 1052.1753 1227.1374 218.40057 201.31474 199 10080 0 1872.2459 -58117.045 0 -58117.045 151490.31 3217.3014 1347.262 1052.1743 1227.1394 218.39976 201.31482 200 10080 0 1872.2456 -58117.045 0 -58117.045 151490.31 3217.3019 1347.2613 1052.1736 1227.1395 218.4001 201.31462 201 10080 0 1872.2454 -58117.045 0 -58117.045 151490.31 3217.302 1347.2608 1052.1735 1227.1382 218.40065 201.31426 202 10080 0 1872.2441 -58117.045 0 -58117.045 151490.31 3217.3004 1347.2591 1052.1728 1227.1362 218.4011 201.31397 203 10080 0 1872.2422 -58117.045 0 -58117.045 151490.31 3217.2981 1347.2568 1052.1716 1227.1343 218.40108 201.31397 204 10080 0 1872.2415 -58117.045 0 -58117.045 151490.31 3217.2999 1347.2554 1052.1694 1227.1356 218.39921 201.31497 205 10080 0 1872.2405 -58117.045 0 -58117.045 151490.31 3217.3018 1347.2533 1052.1663 1227.138 218.39791 201.3156 206 10080 0 1872.2401 -58117.045 0 -58117.045 151490.31 3217.3016 1347.2526 1052.166 1227.1387 218.3989 201.31496 207 10080 0 1872.2403 -58117.045 0 -58117.045 151490.31 3217.3013 1347.2523 1052.1673 1227.1377 218.40002 201.31424 208 10080 0 1872.2403 -58117.045 0 -58117.045 151490.31 3217.3013 1347.2523 1052.1673 1227.1377 218.40002 201.31424 Loop time of 29.4325 on 2 procs for 208 steps with 10080 atoms 99.1% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -58110.5535091445 -58117.0454517956 -58117.0454517956 Force two-norm initial, final = 9.0516462 0.00030181221 Force max component initial, final = 1.3832309 2.3286408e-05 Final line search alpha, max atom move = 0.125 2.910801e-06 Iterations, force evaluations = 208 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.659 | 27.736 | 27.812 | 1.5 | 94.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4856 | 1.5581 | 1.6305 | 5.8 | 5.29 Output | 0.032328 | 0.034966 | 0.037604 | 1.4 | 0.12 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1038 | | | 0.35 Nlocal: 5040 ave 5040 max 5040 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 6830.5 ave 6832 max 6829 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: 392808 ave 392816 max 392800 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 785616 Ave neighs/atom = 77.938095 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 = 21 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 : 208 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) = 6.24 | 6.24 | 6.24 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 208 10080 0 1872.2403 -58117.045 0 -58117.045 151490.31 3217.3013 1347.2523 1052.1673 1227.1377 218.40002 201.31424 209 10080 0 1367.1178 -58117.085 0 -58117.085 151516.75 2653.382 868.0826 579.88869 1223.78 124.14368 142.69219 210 10080 0 920.25126 -58117.115 0 -58117.115 151540.17 2138.5464 451.00816 171.19917 1219.7454 58.287146 95.181913 211 10080 0 547.15962 -58117.137 0 -58117.137 151559.73 1685.9746 112.50833 -157.00407 1214.6204 18.789358 58.629166 212 10080 0 265.64711 -58117.155 0 -58117.155 151574.49 1310.8269 -128.54316 -385.34244 1207.7676 1.2496058 32.424333 213 10080 0 89.451553 -58117.172 0 -58117.172 151583.69 1024.927 -257.71461 -498.85768 1198.2057 -1.9363801 15.251793 214 10080 0 12.890587 -58117.189 0 -58117.189 151587.65 823.82867 -281.46006 -503.69686 1184.5876 -0.25865241 5.140725 215 10080 0 -1.7843566 -58117.207 0 -58117.207 151588.34 676.08105 -240.57014 -440.86398 1165.4327 0.42255894 0.20085943 216 10080 0 -0.74984337 -58117.222 0 -58117.222 151588.22 559.40672 -191.44464 -370.21161 1142.3563 0.55826514 -0.96370729 217 10080 0 -0.6843319 -58117.235 0 -58117.235 151588.15 461.57163 -152.3379 -311.28673 1116.6662 0.48983329 -0.99905268 218 10080 0 -0.56270452 -58117.246 0 -58117.246 151588.09 380.34612 -120.57719 -261.45704 1088.7893 0.42055376 -0.79359945 219 10080 0 -0.49426698 -58117.255 0 -58117.255 151588.03 312.94519 -94.940635 -219.48736 1059.0695 0.33524083 -0.58083646 220 10080 0 -0.44575023 -58117.263 0 -58117.263 151587.99 257.17652 -74.308581 -184.20519 1027.793 0.27877699 -0.39048096 221 10080 0 -0.41205655 -58117.271 0 -58117.271 151587.94 211.17951 -57.782738 -154.63294 995.2009 0.21713002 -0.23941402 222 10080 0 -0.3866218 -58117.278 0 -58117.278 151587.9 173.38505 -44.618184 -129.92673 961.4972 0.18008835 -0.1130316 223 10080 0 -0.36593625 -58117.285 0 -58117.285 151587.86 142.46089 -34.198654 -109.36005 926.8561 0.13563441 -0.018092939 224 10080 0 -0.34763861 -58117.291 0 -58117.291 151587.82 117.27194 -26.01219 -92.302669 891.42642 0.11481233 0.06113523 225 10080 0 -0.3303524 -58117.297 0 -58117.297 151587.79 96.850633 -19.633224 -78.208467 855.33585 0.079982529 0.11492627 226 10080 0 -0.31332548 -58117.302 0 -58117.302 151587.75 80.370182 -14.708222 -66.601936 818.69375 0.074771114 0.16251356 227 10080 0 -0.29615684 -58117.307 0 -58117.307 151587.72 67.126866 -10.943915 -57.071421 781.59405 0.039747689 0.1852635 228 10080 0 -0.27875703 -58117.312 0 -58117.312 151587.69 56.52013 -8.0980789 -49.258322 744.11688 0.057605977 0.21572836 229 10080 0 -0.26108239 -58117.317 0 -58117.317 151587.66 48.043434 -5.9713176 -42.855364 706.33091 -0.0008505961 0.20914278 230 10080 0 -0.24331451 -58117.321 0 -58117.321 151587.63 41.265085 -4.4010681 -37.593961 668.29389 0.079359442 0.24545736 231 10080 0 -0.22541125 -58117.325 0 -58117.325 151587.6 35.830846 -3.2550629 -33.252017 630.0555 -0.095642615 0.18306256 232 10080 0 -0.20782864 -58117.329 0 -58117.329 151587.57 31.431329 -2.428366 -29.626449 591.65552 0.25877256 0.3085361 233 10080 0 -0.18998619 -58117.333 0 -58117.333 151587.54 27.84335 -1.8355737 -26.577735 553.1307 -0.57490404 -0.0017118073 234 10080 0 -0.17365958 -58117.336 0 -58117.336 151587.51 24.81166 -1.4155292 -23.91711 514.50246 1.5373854 0.75725972 235 10080 0 -0.15448793 -58117.339 0 -58117.339 151587.48 22.322665 -1.1073876 -21.678742 475.81037 -4.4077852 -1.4184321 236 10080 0 -0.14494511 -58117.342 0 -58117.342 151587.46 19.816379 -0.90473234 -19.346482 437.02317 14.129053 5.3180122 237 10080 0 -0.095778957 -58117.345 0 -58117.345 151587.43 18.632607 -0.66202171 -18.257923 398.32417 -50.438224 -18.213371 238 10080 0 -0.13099514 -58117.347 0 -58117.347 151587.41 15.181917 -0.6264085 -14.948494 359.33534 59.634998 21.876223 239 10080 0 -0.11944862 -58117.349 0 -58117.349 151587.38 13.609074 -0.48684702 -13.480573 320.51431 33.280721 12.255796 240 10080 0 -0.033264152 -58117.35 0 -58117.35 151587.37 14.192193 -0.31098368 -13.981001 301.22962 -70.346885 -25.522747 241 10080 0 -0.0042558804 -58117.351 0 -58117.351 151587.34 12.685577 -0.22884621 -12.469498 262.34347 -81.815751 -29.712257 242 10080 0 -0.080357431 -58117.352 0 -58117.352 151587.34 11.413983 -0.3616551 -11.2934 255.74601 -10.160577 -3.588278 243 10080 0 -0.014495659 -58117.353 0 -58117.353 151587.32 8.6972167 -0.26067341 -8.4800303 216.7375 69.09491 25.257761 244 10080 0 -0.020101205 -58117.355 0 -58117.355 151587.29 7.6141819 -0.181858 -7.4926275 177.86351 18.486027 6.7649715 245 10080 0 -0.057795774 -58117.355 0 -58117.355 151587.29 7.817363 -0.18206865 -7.8086816 168.20243 -33.308714 -12.075206 246 10080 0 -0.13766692 -58117.356 0 -58117.356 151587.27 5.970865 -0.23643398 -6.1474317 129.24767 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-2.1727914 -1.057338 0.94190716 0.43459236 -0.35893192 608 10080 0 -0.31227777 -58117.358 0 -58117.358 151587.22 0.37036148 -1.7393967 0.43220187 0.82837145 -0.10538987 -0.3345347 609 10080 0 0.65807184 -58117.358 0 -58117.358 151587.17 1.1401392 -0.33459017 1.1686665 0.73813983 0.22459913 0.29740508 610 10080 0 0.068777244 -58117.358 0 -58117.358 151587.2 0.22786825 -0.20913479 0.18759827 0.62127414 -0.27809062 0.21354345 611 10080 0 -0.28213397 -58117.358 0 -58117.358 151587.21 -0.30135655 -0.19418244 -0.35086293 0.54575663 0.20431141 0.049047206 612 10080 0 -0.13874321 -58117.358 0 -58117.358 151587.21 -0.26831899 0.18535487 -0.33326551 0.47101394 0.11779696 -0.19743964 613 10080 0 0.097781197 -58117.358 0 -58117.358 151587.19 -0.0095449516 0.37992131 -0.07703277 0.4336975 -0.12314943 -0.07957403 614 10080 0 0.028364129 -58117.358 0 -58117.358 151587.2 0.0057747603 0.10930246 -0.029984833 0.35508023 0.23432162 0.33029839 615 10080 0 -0.14064206 -58117.358 0 -58117.358 151587.21 0.0038280547 -0.44070397 0.014949728 0.20222689 0.25102646 0.56708489 616 10080 0 -0.054834559 -58117.358 0 -58117.358 151587.2 0.1415947 -0.46516124 0.15906286 0.13052641 -0.25281795 0.11370037 617 10080 0 0.10090784 -58117.358 0 -58117.358 151587.19 0.26683255 -0.26061864 0.29650963 0.074152996 0.006881689 -0.22482405 618 10080 0 -0.21207907 -58117.358 0 -58117.358 151587.21 -0.21662331 -0.21321919 -0.20639472 -0.0061311253 0.36590114 0.18337299 619 10080 0 -0.25937012 -58117.358 0 -58117.358 151587.21 -0.40388845 0.052475532 -0.42669745 -0.074013558 0.082231059 0.28437416 620 10080 0 -0.006281295 -58117.358 0 -58117.358 151587.2 -0.12437687 0.25081139 -0.14527841 -0.069103792 -0.071448005 0.059554762 621 10080 0 0.049957604 -58117.358 0 -58117.358 151587.2 -0.01035816 0.17098702 -0.010756043 -0.060474142 0.17336488 -0.037039824 622 10080 0 0.019728342 -58117.358 0 -58117.358 151587.2 0.097764721 -0.15827714 0.11969744 -0.041355179 -0.046404666 -0.27034702 623 10080 0 -0.078655195 -58117.358 0 -58117.358 151587.2 0.11314913 -0.50293025 0.15381553 -0.022222314 0.028231568 0.13516287 624 10080 0 1.0051392 -58117.358 0 -58117.358 151587.15 1.0256301 0.99590662 0.99388078 0.084822578 -0.7755415 -0.17711504 625 10080 0 2.4333468 -58117.358 0 -58117.358 151587.07 1.4787371 4.604639 1.2166642 0.62749167 -0.045127894 -0.32167895 626 10080 0 -2.7079327 -58117.358 0 -58117.358 151587.34 -3.8421087 -0.1490946 -4.1325947 0.91182257 0.67872184 0.19389972 627 10080 0 -7.1673158 -58117.358 0 -58117.358 151587.58 -8.0939943 -4.9796626 -8.4282905 1.5185718 -0.48212683 0.47369565 628 10080 0 7.486368 -58117.358 0 -58117.358 151586.81 8.295902 6.2106681 7.9525341 4.0222426 -2.4255715 0.78849202 629 10080 0 8.5816372 -58117.358 0 -58117.358 151586.75 10.956969 3.9421967 10.845746 6.5250454 2.4130792 1.3726007 630 10080 0 -0.81215403 -58117.358 0 -58117.358 151587.25 2.0802152 -6.475856 1.9591787 7.7728454 0.90631504 -0.29011721 631 10080 0 0.49293825 -58117.358 0 -58117.358 151587.18 2.4129594 -2.9692168 2.0350722 7.3104828 -2.0430315 -0.49310623 632 10080 0 1.1082119 -58117.358 0 -58117.358 151587.15 0.77545132 2.4007484 0.14843604 6.0722233 1.5962815 1.6498761 633 10080 0 -0.20038313 -58117.358 0 -58117.358 151587.21 -2.071504 4.3910131 -2.9206584 4.842028 0.28750785 0.63372547 634 10080 0 0.22654957 -58117.358 0 -58117.358 151587.19 -0.69583142 2.7057567 -1.3302766 4.2605937 -1.440074 -1.1671857 635 10080 0 0.15254179 -58117.358 0 -58117.358 151587.19 0.13549592 0.50600298 -0.18387354 3.6611791 0.97833043 -0.37907869 636 10080 0 -0.16856978 -58117.358 0 -58117.358 151587.21 0.51277218 -1.3797412 0.36125969 3.0522272 0.16417289 0.14595189 637 10080 0 0.39011935 -58117.358 0 -58117.358 151587.18 0.74333401 -0.1024986 0.52952262 2.7475532 -0.70544955 -0.36123913 638 10080 0 0.25090976 -58117.358 0 -58117.358 151587.19 0.018019099 0.95018818 -0.21547798 2.1306841 0.62590884 0.028231209 639 10080 0 -0.28768475 -58117.358 0 -58117.358 151587.22 -0.89071166 1.1817666 -1.1541092 1.5151978 0.16172532 0.0094057667 640 10080 0 0.53860006 -58117.358 0 -58117.358 151587.17 0.28447904 1.2502672 0.081053953 1.3717893 -0.55324536 -0.14353256 641 10080 0 0.40878904 -58117.358 0 -58117.358 151587.18 0.67429584 -0.076046746 0.62811802 1.1094132 0.33525324 0.22882051 642 10080 0 -0.10159358 -58117.358 0 -58117.358 151587.21 0.34939065 -1.0066522 0.3524808 0.95968529 0.13659654 0.095578323 643 10080 0 0.06934479 -58117.358 0 -58117.358 151587.2 0.39871528 -0.56196026 0.37127935 0.91151086 -0.22174503 -0.087618025 644 10080 0 0.067790652 -58117.358 0 -58117.358 151587.2 0.10818019 0.04493879 0.050252978 0.78154362 0.30864346 0.060766386 645 10080 0 -0.044383311 -58117.358 0 -58117.358 151587.2 -0.25992299 0.48984105 -0.36306799 0.62613399 0.031844476 -0.023527604 646 10080 0 0.15743409 -58117.358 0 -58117.358 151587.19 0.095381416 0.35093825 0.025982606 0.47497508 -0.29892302 -0.0052976262 647 10080 0 0.027535707 -58117.358 0 -58117.358 151587.2 0.10889377 -0.12664748 0.10036083 0.32398641 0.25877777 0.18026895 648 10080 0 -0.278161 -58117.358 0 -58117.358 151587.22 0.048914913 -1.0083819 0.12498397 0.024162512 0.32323864 0.030654853 649 10080 0 -0.09483126 -58117.358 0 -58117.358 151587.21 0.24396675 -0.84479907 0.31633854 -0.051155338 -0.10805309 -0.11447128 650 10080 0 0.51908211 -58117.358 0 -58117.358 151587.17 0.62847372 0.267494 0.66127862 -0.15100194 -0.0089061995 0.13519885 651 10080 0 -0.32682993 -58117.358 0 -58117.358 151587.22 -0.35305951 -0.28779071 -0.33963958 -0.18075309 0.021453714 0.030537306 652 10080 0 0.12026246 -58117.358 0 -58117.358 151587.19 -0.14560478 0.68778699 -0.18139482 -0.19975915 -0.14798354 -0.35563658 653 10080 0 0.50118755 -58117.358 0 -58117.358 151587.17 -0.014635403 1.6090018 -0.090803747 -0.21903002 0.199264 -0.23882141 654 10080 0 -0.76764747 -58117.358 0 -58117.358 151587.24 -1.4016272 0.61671896 -1.5180342 -0.2377669 -0.17125588 0.46588035 655 10080 0 3.7053899 -58117.358 0 -58117.358 151587.01 4.4420812 2.0876423 4.5864462 -0.12238769 0.41169388 1.396406 656 10080 0 -0.0021216559 -58117.358 0 -58117.358 151587.2 1.543733 -3.3912005 1.8411025 -0.018725918 -0.65925179 -0.096647746 657 10080 0 -1.9293367 -58117.358 0 -58117.358 151587.3 -0.73950539 -4.6078403 -0.4406645 0.027345845 1.4178068 -0.1821579 658 10080 0 -1.7994772 -58117.358 0 -58117.358 151587.3 -2.8074026 0.36800438 -2.9590332 0.1986767 1.3242484 -1.6614894 659 10080 0 0.23634865 -58117.358 0 -58117.358 151587.19 -0.86195251 2.6881681 -1.1171697 0.20709748 -0.64452633 -0.95257761 660 10080 0 0.71126996 -58117.358 0 -58117.358 151587.16 -0.11571121 2.5577943 -0.30827322 0.19296923 0.27712952 0.79316994 661 10080 0 -1.1861128 -58117.358 0 -58117.358 151587.26 -1.0579083 -1.4349068 -1.0655232 0.17610648 -0.22957136 0.94918839 662 10080 0 -0.20240771 -58117.358 0 -58117.358 151587.21 0.15922703 -0.97759539 0.21114525 0.17610371 -0.091601599 0.19935944 663 10080 0 0.14737214 -58117.358 0 -58117.358 151587.19 0.3955869 -0.38644344 0.43297296 0.1689844 0.097773303 -0.0049840606 664 10080 0 -0.15946845 -58117.358 0 -58117.358 151587.21 -0.071176358 -0.33352628 -0.073702707 0.14953133 -0.25436574 -0.14724748 665 10080 0 -0.24651651 -58117.358 0 -58117.358 151587.21 -0.30570347 -0.10053374 -0.33331233 0.12860767 -0.14356966 -0.0805347 666 10080 0 -0.24651651 -58117.358 0 -58117.358 151587.21 -0.30570347 -0.10053374 -0.33331233 0.12860767 -0.14356966 -0.0805347 Loop time of 93.8835 on 2 procs for 458 steps with 10080 atoms 99.2% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -58117.0454517954 -58117.3582447893 -58117.3582447893 Force two-norm initial, final = 369.94901 0.091161377 Force max component initial, final = 304.20491 0.062436519 Final line search alpha, max atom move = 7.8204432e-07 4.8828125e-08 Iterations, force evaluations = 458 3296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.049 | 89.353 | 89.658 | 3.2 | 95.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.3848 | 3.6763 | 3.9679 | 15.2 | 3.92 Output | 0.052386 | 0.057044 | 0.061701 | 2.0 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7969 | | | 0.85 Nlocal: 5040 ave 5040 max 5040 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 6833 ave 6834 max 6832 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: 392688 ave 392720 max 392656 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 785376 Ave neighs/atom = 77.914286 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:02:04