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 (67.183508 101.77668 22.155356) with tilt (0 -0.45765804 0) 1 by 2 by 1 MPI processor grid reading atoms ... 10080 atoms reading velocities ... 10080 velocities read_data CPU = 0.093 seconds Changing box ... triclinic box = (0 0 0) to (67.183508 101.77668 22.155356) with tilt (0 -0.45765804 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_500121566391_004#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 = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 26 39 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.783 | 5.783 | 5.783 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 10080 0 1762.8934 -58107.773 0 -58107.773 151491.99 3508.9193 1499.1485 280.61246 1220.4708 187.27485 249.11192 1 10080 0 1750.4082 -58109.23 0 -58109.23 151491.99 3442.2666 1470.8879 338.07011 1145.7766 168.1061 137.61974 2 10080 0 1720.4257 -58110.254 0 -58110.254 151491.99 3373.8372 1435.1461 352.29378 1098.9641 164.08909 76.698423 3 10080 0 1786.5894 -58110.928 0 -58110.928 151491.99 3446.1023 1478.2362 435.42956 1104.5166 192.63552 46.668461 4 10080 0 1780.6387 -58111.434 0 -58111.434 151491.99 3400.3142 1505.2656 436.33617 1115.3673 223.8146 22.591812 5 10080 0 1756.1313 -58111.895 0 -58111.895 151491.99 3329.4802 1467.1441 471.76949 1095.9267 216.60779 -28.099217 6 10080 0 1722.7622 -58112.146 0 -58112.146 151491.99 3275.92 1440.3825 451.98413 1089.93 221.77195 -58.055095 7 10080 0 1722.4069 -58112.391 0 -58112.391 151491.99 3278.3524 1448.7703 440.09814 1101.8187 230.72946 -55.752945 8 10080 0 1720.7404 -58112.51 0 -58112.51 151491.99 3282.0665 1431.4983 448.65651 1104.0227 221.99388 -52.762447 9 10080 0 1702.6056 -58112.636 0 -58112.636 151491.99 3273.1724 1412.0009 422.6436 1116.9759 246.00149 -38.800116 10 10080 0 1698.1761 -58112.723 0 -58112.723 151491.99 3279.9495 1390.8426 423.73634 1124.961 251.35662 -12.78094 11 10080 0 1685.8487 -58112.827 0 -58112.827 151491.99 3269.6911 1359.2391 428.61587 1113.525 243.40809 -19.438076 12 10080 0 1684.2218 -58112.919 0 -58112.919 151491.99 3263.8126 1360.0362 428.81657 1112.4266 248.99838 -20.363646 13 10080 0 1687.1392 -58112.967 0 -58112.967 151491.99 3261.2354 1370.1551 430.02701 1116.7081 251.86288 -16.143803 14 10080 0 1684.8434 -58113.004 0 -58113.004 151491.99 3256.288 1367.1695 431.07263 1117.9852 256.26605 -23.270728 15 10080 0 1683.14 -58113.046 0 -58113.046 151491.99 3248.8651 1363.6379 436.91705 1116.9843 255.76943 -29.507753 16 10080 0 1676.53 -58113.08 0 -58113.08 151491.99 3234.645 1363.8342 431.11096 1119.2678 262.34502 -28.92233 17 10080 0 1666.4893 -58113.13 0 -58113.13 151491.99 3218.824 1348.7064 431.93744 1120.1966 266.5226 -21.936667 18 10080 0 1666.0358 -58113.256 0 -58113.256 151491.99 3205.508 1346.9034 445.69607 1131.5653 291.18149 -6.8516493 19 10080 0 1677.7685 -58113.453 0 -58113.453 151491.99 3193.8022 1362.4506 477.05262 1162.0361 341.03503 35.538997 20 10080 0 1676.8414 -58113.532 0 -58113.532 151491.99 3190.2984 1354.521 485.70487 1168.1411 356.83368 45.177464 21 10080 0 1671.148 -58113.599 0 -58113.599 151491.99 3187.0948 1339.7599 486.58933 1163.7076 362.88233 37.393247 22 10080 0 1669.239 -58113.637 0 -58113.637 151491.99 3187.1375 1333.4122 487.1673 1162.7343 369.07239 32.946456 23 10080 0 1664.6614 -58113.679 0 -58113.679 151491.99 3186.9256 1324.5719 482.48657 1163.6159 384.99332 30.630931 24 10080 0 1662.2164 -58113.745 0 -58113.745 151491.99 3197.855 1306.5573 482.23698 1164.2506 408.59509 28.628544 25 10080 0 1652.9396 -58113.824 0 -58113.824 151491.99 3198.1826 1285.259 475.37724 1177.2194 437.35686 29.128808 26 10080 0 1632.6056 -58114.116 0 -58114.116 151491.99 3216.9554 1225.7456 455.11591 1228.6089 537.97213 68.315256 27 10080 0 1647.291 -58114.263 0 -58114.263 151491.99 3238.7222 1231.6463 471.50447 1229.4133 558.70085 103.21069 28 10080 0 1650.6197 -58114.469 0 -58114.469 151491.99 3256.6079 1210.8319 484.41944 1225.5422 560.54019 112.61239 29 10080 0 1641.9838 -58114.544 0 -58114.544 151491.99 3238.8867 1211.1914 475.87322 1223.0089 560.87109 103.94063 30 10080 0 1641.5343 -58114.6 0 -58114.6 151491.99 3251.1177 1193.0306 480.45465 1214.882 556.0057 104.03452 31 10080 0 1632.1869 -58114.641 0 -58114.641 151491.99 3227.6022 1194.2031 474.75547 1210.623 551.66648 91.202825 32 10080 0 1641.7277 -58114.675 0 -58114.675 151491.99 3231.5736 1212.3468 481.26265 1207.8465 547.4668 97.291814 33 10080 0 1641.7403 -58114.703 0 -58114.703 151491.99 3223.3624 1218.9778 482.8805 1206.5982 547.09017 93.170914 34 10080 0 1635.8349 -58114.726 0 -58114.726 151491.99 3211.3575 1216.3788 479.7684 1207.9639 548.41859 99.703417 35 10080 0 1631.2365 -58114.747 0 -58114.747 151491.99 3210.3875 1206.7105 476.61146 1207.2214 549.41313 104.92116 36 10080 0 1622.4536 -58114.771 0 -58114.771 151491.99 3205.8673 1190.8558 470.63759 1211.368 551.34391 110.47794 37 10080 0 1622.0177 -58114.796 0 -58114.796 151491.99 3214.3614 1180.3453 471.34636 1219.2058 550.28984 114.66161 38 10080 0 1622.6402 -58114.826 0 -58114.826 151491.99 3212.7945 1182.6813 472.44484 1220.4569 552.78567 115.24238 39 10080 0 1624.6282 -58114.846 0 -58114.846 151491.99 3210.5907 1187.2591 476.03485 1219.7841 552.00408 108.76586 40 10080 0 1626.6267 -58114.858 0 -58114.858 151491.99 3208.2728 1193.6179 477.98945 1217.0873 552.08862 107.621 41 10080 0 1627.2974 -58114.869 0 -58114.869 151491.99 3204.7467 1197.4994 479.64608 1214.6512 551.03801 103.34597 42 10080 0 1623.7804 -58114.877 0 -58114.877 151491.99 3202.7408 1191.1469 477.45345 1213.6037 550.78886 100.68392 43 10080 0 1622.8541 -58114.887 0 -58114.887 151491.99 3204.693 1187.6026 476.26654 1212.9826 550.72929 108.08872 44 10080 0 1619.211 -58114.893 0 -58114.893 151491.99 3203.4712 1180.3725 473.78943 1213.3117 552.25042 110.07664 45 10080 0 1616.8251 -58114.905 0 -58114.905 151491.99 3201.9466 1175.7062 472.82252 1214.1755 553.72119 104.71139 46 10080 0 1619.9549 -58114.915 0 -58114.915 151491.99 3203.2911 1181.133 475.44081 1214.689 553.95675 107.17801 47 10080 0 1620.0538 -58114.918 0 -58114.918 151491.99 3203.3452 1180.941 475.87506 1215.1088 554.70728 103.98889 48 10080 0 1619.4029 -58114.926 0 -58114.926 151491.99 3199.9382 1183.7661 474.50441 1215.3994 553.13525 104.49305 49 10080 0 1615.8436 -58114.943 0 -58114.943 151491.99 3197.4708 1179.0252 471.03492 1216.3703 550.07374 98.861612 50 10080 0 1613.2015 -58114.964 0 -58114.964 151491.99 3193.1162 1177.8731 468.61517 1219.3043 549.85719 95.648902 51 10080 0 1605.7016 -58115.004 0 -58115.004 151491.99 3183.3841 1170.043 463.67761 1218.4115 549.92014 104.30386 52 10080 0 1599.5073 -58115.036 0 -58115.036 151491.99 3183.2959 1155.0829 460.14316 1218.5513 551.54158 107.4539 53 10080 0 1600.233 -58115.051 0 -58115.051 151491.99 3184.1586 1156.0874 460.45285 1218.4653 552.13419 105.95753 54 10080 0 1599.9741 -58115.06 0 -58115.06 151491.99 3182.5028 1156.6475 460.77184 1216.0414 551.09776 105.97031 55 10080 0 1598.1029 -58115.067 0 -58115.067 151491.99 3178.0139 1156.1597 460.13526 1214.9059 551.99881 103.47224 56 10080 0 1597.9907 -58115.073 0 -58115.073 151491.99 3177.7496 1155.4102 460.81223 1215.7785 553.84475 100.991 57 10080 0 1597.553 -58115.08 0 -58115.08 151491.99 3177.0072 1154.2072 461.44454 1215.6602 553.50097 103.41891 58 10080 0 1595.0791 -58115.084 0 -58115.084 151491.99 3175.2724 1150.1088 459.85605 1215.6107 553.53938 103.11484 59 10080 0 1594.8682 -58115.09 0 -58115.09 151491.99 3177.4047 1147.4704 459.72951 1216.409 553.93178 102.80256 60 10080 0 1594.7485 -58115.102 0 -58115.102 151491.99 3180.987 1143.6071 459.65147 1219.0864 554.35343 110.33346 61 10080 0 1589.6313 -58115.123 0 -58115.123 151491.99 3182.0118 1129.3445 457.53767 1221.732 557.13912 114.59723 62 10080 0 1586.0594 -58115.147 0 -58115.147 151491.99 3174.3231 1127.7034 456.15158 1222.1839 559.40914 109.22708 63 10080 0 1587.1707 -58115.164 0 -58115.164 151491.99 3173.2546 1130.7015 457.55589 1222.6321 559.36669 105.37735 64 10080 0 1581.7607 -58115.177 0 -58115.177 151491.99 3164.2295 1128.0779 452.97457 1220.5957 557.48259 100.49088 65 10080 0 1579.6125 -58115.189 0 -58115.189 151491.99 3160.1052 1128.1156 450.61661 1218.6024 555.17219 100.18382 66 10080 0 1579.6966 -58115.195 0 -58115.195 151491.99 3160.6645 1127.3123 451.11299 1217.9418 554.28043 99.988687 67 10080 0 1577.4526 -58115.201 0 -58115.201 151491.99 3157.8231 1125.0287 449.50592 1217.2724 554.30721 102.20588 68 10080 0 1577.4512 -58115.204 0 -58115.204 151491.99 3158.6583 1124.8083 448.88691 1217.7817 554.01609 104.55218 69 10080 0 1577.5025 -58115.207 0 -58115.207 151491.99 3159.8656 1123.7289 448.91304 1218.1631 553.69736 105.66445 70 10080 0 1576.2224 -58115.211 0 -58115.211 151491.99 3157.8873 1122.3847 448.39516 1217.9153 554.10606 103.3772 71 10080 0 1574.5416 -58115.215 0 -58115.215 151491.99 3156.7479 1120.5556 446.32138 1217.9225 554.04698 101.48976 72 10080 0 1573.3244 -58115.22 0 -58115.22 151491.99 3156.751 1118.6538 444.5684 1217.9514 552.90586 101.67528 73 10080 0 1573.4359 -58115.224 0 -58115.224 151491.99 3155.3813 1119.7668 445.15971 1218.041 552.44159 102.17941 74 10080 0 1572.8112 -58115.232 0 -58115.232 151491.99 3154.5982 1118.4414 445.39407 1218.4769 553.18363 100.12746 75 10080 0 1569.9356 -58115.244 0 -58115.244 151491.99 3153.8276 1113.3369 442.64239 1218.412 552.38084 98.636146 76 10080 0 1560.9151 -58115.264 0 -58115.264 151491.99 3144.354 1105.0179 433.37333 1217.6369 549.61695 98.54982 77 10080 0 1556.4359 -58115.295 0 -58115.295 151491.99 3143.6947 1094.7738 430.8391 1216.3414 550.10072 100.64051 78 10080 0 1551.3923 -58115.315 0 -58115.315 151491.99 3141.9134 1084.5515 427.71221 1215.1299 550.92814 93.806434 79 10080 0 1547.7977 -58115.33 0 -58115.33 151491.99 3138.2883 1081.1728 423.93199 1216.2461 551.15768 93.228927 80 10080 0 1547.157 -58115.337 0 -58115.337 151491.99 3138.8227 1079.3056 423.34263 1217.0444 551.10039 92.064116 81 10080 0 1547.1152 -58115.342 0 -58115.342 151491.99 3138.3144 1079.2468 423.78448 1217.672 551.37011 92.413763 82 10080 0 1548.7067 -58115.344 0 -58115.344 151491.99 3139.8864 1080.7986 425.43509 1218.5118 551.15722 93.126857 83 10080 0 1547.6454 -58115.349 0 -58115.349 151491.99 3137.8958 1079.3394 425.70106 1219.4616 550.35426 95.561856 84 10080 0 1546.8449 -58115.352 0 -58115.352 151491.99 3136.5316 1078.5723 425.43067 1220.2015 550.75061 96.806768 85 10080 0 1546.0177 -58115.356 0 -58115.356 151491.99 3135.6655 1076.7682 425.61947 1220.0943 550.34881 95.811995 86 10080 0 1544.3064 -58115.359 0 -58115.359 151491.99 3132.9335 1075.9303 424.0555 1219.6768 549.87999 95.846036 87 10080 0 1544.9359 -58115.36 0 -58115.36 151491.99 3134.3535 1075.6108 424.84333 1219.4539 550.68239 93.671552 88 10080 0 1545.0006 -58115.361 0 -58115.361 151491.99 3134.2039 1075.6581 425.13973 1219.2164 550.28157 92.819437 89 10080 0 1544.0427 -58115.363 0 -58115.363 151491.99 3133.6678 1074.5077 423.95254 1219.335 550.87347 92.131171 90 10080 0 1544.8451 -58115.365 0 -58115.365 151491.99 3135.2545 1073.7146 425.56631 1219.766 550.37815 90.013618 91 10080 0 1545.4695 -58115.366 0 -58115.366 151491.99 3135.711 1074.0122 426.68538 1219.7993 549.8514 90.002573 92 10080 0 1544.7552 -58115.367 0 -58115.367 151491.99 3136.5231 1071.7856 425.95684 1219.9896 550.25253 89.425789 93 10080 0 1544.2817 -58115.369 0 -58115.369 151491.99 3136.3135 1070.2139 426.31761 1220.3727 548.61686 88.657584 94 10080 0 1543.5949 -58115.37 0 -58115.37 151491.99 3135.8231 1069.039 425.92246 1220.7366 548.58215 87.679858 95 10080 0 1543.2138 -58115.372 0 -58115.372 151491.99 3137.5786 1066.1381 425.92473 1220.5858 549.10812 83.949877 96 10080 0 1543.9515 -58115.374 0 -58115.374 151491.99 3137.7822 1066.6274 427.44492 1220.8225 547.26578 81.398747 97 10080 0 1542.9634 -58115.378 0 -58115.378 151491.99 3137.4293 1063.9133 427.54766 1220.764 545.44523 75.475862 98 10080 0 1547.0294 -58115.388 0 -58115.388 151491.99 3148.1362 1056.5488 436.40311 1220.3889 536.45895 47.237236 99 10080 0 1584.7393 -58115.469 0 -58115.469 151491.99 3205.7048 1058.3638 490.14929 1228.2388 514.83591 -56.916378 100 10080 0 1585.4462 -58115.476 0 -58115.476 151491.99 3205.0609 1059.6814 491.59637 1230.9914 514.76755 -65.448881 101 10080 0 1577.7622 -58115.589 0 -58115.589 151491.99 3199.4469 1050.6331 483.20665 1240.1612 518.20061 -79.800227 102 10080 0 1576.7593 -58115.649 0 -58115.649 151491.99 3195.9575 1050.6874 483.63304 1247.4496 521.38363 -79.500573 103 10080 0 1564.6979 -58115.703 0 -58115.703 151491.99 3188.5967 1032.4139 473.08314 1257.9025 531.13504 -96.971006 104 10080 0 1554.9079 -58115.778 0 -58115.778 151491.99 3176.7877 1022.4406 465.49548 1280.267 539.74787 -116.17303 105 10080 0 1545.2703 -58115.869 0 -58115.869 151491.99 3159.6065 1021.0559 455.14858 1300.9261 540.60344 -137.83008 106 10080 0 1557.7736 -58116.078 0 -58116.078 151491.99 3183.7741 1022.5705 466.97613 1338.0928 533.9367 -232.76743 107 10080 0 1562.0577 -58116.082 0 -58116.082 151491.99 3187.423 1027.3689 471.38106 1337.5737 530.68718 -235.54656 108 10080 0 1560.998 -58116.296 0 -58116.296 151491.99 3160.0863 1043.8566 479.05114 1348.0209 527.31075 -235.12057 109 10080 0 1554.9369 -58116.401 0 -58116.401 151491.99 3161.7932 1029.2149 473.80264 1342.5194 529.76483 -235.57393 110 10080 0 1554.629 -58116.438 0 -58116.438 151491.99 3159.5691 1032.4893 471.82864 1342.0161 527.31546 -234.58151 111 10080 0 1557.5759 -58116.467 0 -58116.467 151491.99 3156.0889 1039.8245 476.81442 1342.4113 524.30979 -236.51424 112 10080 0 1557.6995 -58116.489 0 -58116.489 151491.99 3158.1314 1037.6737 477.29334 1339.3004 521.1812 -241.01842 113 10080 0 1556.033 -58116.514 0 -58116.514 151491.99 3156.5007 1035.254 476.34448 1335.5973 520.90985 -241.28668 114 10080 0 1555.7473 -58116.557 0 -58116.557 151491.99 3157.3542 1032.5609 477.32665 1328.2708 516.84881 -242.06252 115 10080 0 1559.0118 -58116.57 0 -58116.57 151491.99 3156.7103 1037.5641 482.761 1328.1712 515.55901 -244.30027 116 10080 0 1562.0527 -58116.58 0 -58116.58 151491.99 3158.9946 1040.4467 486.71678 1328.2569 511.87469 -246.66461 117 10080 0 1559.8349 -58116.588 0 -58116.588 151491.99 3158.6673 1036.762 484.07552 1328.7435 512.58966 -246.24462 118 10080 0 1558.3397 -58116.591 0 -58116.591 151491.99 3157.3415 1034.9364 482.7413 1330.2903 515.22228 -245.71852 119 10080 0 1557.2104 -58116.598 0 -58116.598 151491.99 3158.4683 1031.8801 481.28271 1332.199 516.39628 -244.8021 120 10080 0 1560.914 -58116.606 0 -58116.606 151491.99 3161.3218 1034.7408 486.67945 1334.5127 514.74484 -246.96461 121 10080 0 1563.1364 -58116.612 0 -58116.612 151491.99 3164.7308 1035.0632 489.61535 1335.8609 512.35224 -248.59611 122 10080 0 1558.8465 -58116.619 0 -58116.619 151491.99 3162.1095 1029.6148 484.81514 1335.7282 514.38146 -247.08928 123 10080 0 1555.5749 -58116.624 0 -58116.624 151491.99 3158.2129 1025.9334 482.57835 1334.2275 515.84091 -247.02219 124 10080 0 1561.395 -58116.632 0 -58116.632 151491.99 3163.832 1031.1813 489.17178 1331.5483 511.40279 -247.41626 125 10080 0 1562.7714 -58116.637 0 -58116.637 151491.99 3164.2071 1031.6083 492.49868 1328.8775 509.98672 -248.2557 126 10080 0 1558.9101 -58116.643 0 -58116.643 151491.99 3161.8438 1025.8161 489.07032 1327.9669 511.0674 -249.99761 127 10080 0 1556.7138 -58116.647 0 -58116.647 151491.99 3159.9939 1023.7294 486.41817 1328.7823 511.59008 -250.35934 128 10080 0 1555.4591 -58116.651 0 -58116.651 151491.99 3159.7847 1020.8751 485.7174 1329.8036 511.85162 -251.6745 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-58116.706 0 -58116.706 151491.99 3148.5709 988.29264 468.44431 1334.8017 511.32692 -259.99206 267 10080 0 1535.0931 -58116.706 0 -58116.706 151491.99 3148.5483 988.29557 468.43532 1334.8076 511.34814 -259.99145 268 10080 0 1535.085 -58116.706 0 -58116.706 151491.99 3148.5332 988.28693 468.4348 1334.8068 511.36646 -259.98669 269 10080 0 1535.0814 -58116.706 0 -58116.706 151491.99 3148.5468 988.26891 468.42843 1334.8003 511.35654 -259.98802 270 10080 0 1535.0675 -58116.706 0 -58116.706 151491.99 3148.5312 988.25481 468.41653 1334.7962 511.35431 -259.98896 271 10080 0 1535.0623 -58116.706 0 -58116.706 151491.99 3148.547 988.23219 468.40756 1334.7873 511.33821 -259.99381 272 10080 0 1535.0485 -58116.706 0 -58116.706 151491.99 3148.5418 988.20879 468.39486 1334.7822 511.33108 -260.00028 273 10080 0 1535.047 -58116.706 0 -58116.706 151491.99 3148.5197 988.22436 468.39695 1334.7919 511.34352 -259.99751 274 10080 0 1535.063 -58116.706 0 -58116.706 151491.99 3148.5306 988.24776 468.41065 1334.8053 511.34844 -259.9947 275 10080 0 1535.0673 -58116.706 0 -58116.706 151491.99 3148.5588 988.22386 468.41916 1334.8093 511.35608 -260.00089 276 10080 0 1535.0194 -58116.706 0 -58116.706 151491.99 3148.509 988.17774 468.37145 1334.8163 511.36851 -259.99521 277 10080 0 1534.9169 -58116.706 0 -58116.706 151491.99 3148.5073 987.9986 468.24461 1334.8128 511.35106 -260.00827 278 10080 0 1534.8187 -58116.706 0 -58116.706 151491.99 3148.4514 987.83609 468.16861 1334.8346 511.396 -260.04706 279 10080 0 1534.7997 -58116.706 0 -58116.706 151491.99 3148.4006 987.84481 468.15373 1334.8573 511.37754 -260.06772 280 10080 0 1534.8007 -58116.706 0 -58116.706 151491.99 3148.397 987.85637 468.14862 1334.864 511.35917 -260.06426 281 10080 0 1534.8086 -58116.706 0 -58116.706 151491.99 3148.3892 987.88026 468.15645 1334.8668 511.34926 -260.05977 282 10080 0 1534.8151 -58116.706 0 -58116.706 151491.99 3148.3941 987.88804 468.16331 1334.8707 511.34595 -260.07006 283 10080 0 1534.8174 -58116.706 0 -58116.706 151491.99 3148.3841 987.9036 468.16462 1334.8722 511.33549 -260.07351 284 10080 0 1534.8023 -58116.706 0 -58116.706 151491.99 3148.3549 987.89957 468.15249 1334.873 511.33513 -260.06219 285 10080 0 1534.7874 -58116.706 0 -58116.706 151491.99 3148.3817 987.8485 468.13205 1334.8712 511.33219 -260.06136 286 10080 0 1534.7792 -58116.706 0 -58116.706 151491.99 3148.362 987.85059 468.12511 1334.8777 511.34773 -260.05295 287 10080 0 1534.7855 -58116.706 0 -58116.706 151491.99 3148.3675 987.85339 468.13554 1334.897 511.36724 -260.02668 288 10080 0 1534.7888 -58116.706 0 -58116.706 151491.99 3148.3792 987.85644 468.13063 1334.903 511.37281 -260.02034 289 10080 0 1534.7471 -58116.706 0 -58116.706 151491.99 3148.3233 987.82123 468.09684 1334.9048 511.38861 -260.02713 290 10080 0 1534.6855 -58116.706 0 -58116.706 151491.99 3148.2753 987.74582 468.0353 1334.8942 511.37985 -260.03441 291 10080 0 1534.6967 -58116.706 0 -58116.706 151491.99 3148.3064 987.7475 468.03622 1334.8889 511.35927 -260.02849 292 10080 0 1534.7173 -58116.706 0 -58116.706 151491.99 3148.3183 987.77411 468.05954 1334.8966 511.36222 -260.02197 293 10080 0 1534.728 -58116.706 0 -58116.706 151491.99 3148.3378 987.77678 468.06944 1334.8975 511.35772 -260.01846 294 10080 0 1534.7099 -58116.706 0 -58116.706 151491.99 3148.3268 987.7522 468.05067 1334.8944 511.35847 -260.02166 295 10080 0 1534.6906 -58116.706 0 -58116.706 151491.99 3148.2948 987.74199 468.03493 1334.8984 511.37029 -260.02706 296 10080 0 1534.689 -58116.706 0 -58116.706 151491.99 3148.2956 987.73996 468.03137 1334.9072 511.37431 -260.03013 297 10080 0 1534.7147 -58116.706 0 -58116.706 151491.99 3148.3356 987.75075 468.05788 1334.9105 511.36807 -260.01911 298 10080 0 1534.7172 -58116.706 0 -58116.706 151491.99 3148.327 987.76079 468.06377 1334.9153 511.37194 -260.02224 299 10080 0 1534.7065 -58116.706 0 -58116.706 151491.99 3148.3144 987.75442 468.05079 1334.914 511.36856 -260.03146 300 10080 0 1534.7019 -58116.706 0 -58116.706 151491.99 3148.3195 987.73973 468.04662 1334.9093 511.36453 -260.02759 301 10080 0 1534.6981 -58116.706 0 -58116.706 151491.99 3148.3082 987.74164 468.04455 1334.91 511.36467 -260.03608 302 10080 0 1534.7047 -58116.706 0 -58116.706 151491.99 3148.3328 987.73647 468.04468 1334.9046 511.35161 -260.03779 303 10080 0 1534.7003 -58116.706 0 -58116.706 151491.99 3148.329 987.73075 468.04123 1334.9032 511.34972 -260.04011 304 10080 0 1534.6919 -58116.706 0 -58116.706 151491.99 3148.3105 987.7278 468.03726 1334.9054 511.35616 -260.04277 305 10080 0 1534.6844 -58116.706 0 -58116.706 151491.99 3148.3112 987.71307 468.02905 1334.9036 511.35713 -260.04288 306 10080 0 1534.6793 -58116.706 0 -58116.706 151491.99 3148.2983 987.71425 468.02537 1334.907 511.36324 -260.04226 307 10080 0 1534.6894 -58116.706 0 -58116.706 151491.99 3148.3113 987.72215 468.03489 1334.9091 511.35989 -260.04064 308 10080 0 1534.7002 -58116.706 0 -58116.706 151491.99 3148.3223 987.7313 468.04701 1334.9128 511.36114 -260.03651 309 10080 0 1534.7102 -58116.706 0 -58116.706 151491.99 3148.3302 987.74262 468.05781 1334.9244 511.35625 -260.03987 310 10080 0 1534.6761 -58116.706 0 -58116.706 151491.99 3148.3006 987.70466 468.02298 1334.9306 511.34992 -260.05628 311 10080 0 1534.6316 -58116.706 0 -58116.706 151491.99 3148.2647 987.64716 467.98299 1334.9323 511.36278 -260.05824 312 10080 0 1534.6075 -58116.706 0 -58116.706 151491.99 3148.2523 987.61033 467.96 1334.933 511.36572 -260.06351 313 10080 0 1534.6172 -58116.706 0 -58116.706 151491.99 3148.2647 987.61922 467.96756 1334.9349 511.35807 -260.07033 314 10080 0 1534.6353 -58116.706 0 -58116.706 151491.99 3148.279 987.64059 467.98634 1334.9388 511.35877 -260.06694 315 10080 0 1534.6431 -58116.706 0 -58116.706 151491.99 3148.2983 987.64027 467.9909 1334.9353 511.35229 -260.0617 316 10080 0 1534.6208 -58116.706 0 -58116.706 151491.99 3148.274 987.61805 467.97034 1334.9312 511.35612 -260.06819 317 10080 0 1534.6166 -58116.706 0 -58116.706 151491.99 3148.2732 987.61129 467.96544 1334.9286 511.35585 -260.06727 318 10080 0 1534.6097 -58116.706 0 -58116.706 151491.99 3148.2638 987.60643 467.95885 1334.9266 511.35476 -260.06924 319 10080 0 1534.6102 -58116.706 0 -58116.706 151491.99 3148.2589 987.61096 467.96068 1334.9283 511.35499 -260.06954 320 10080 0 1534.6172 -58116.706 0 -58116.706 151491.99 3148.2723 987.61399 467.9652 1334.928 511.35319 -260.063 321 10080 0 1534.6176 -58116.706 0 -58116.706 151491.99 3148.2725 987.61786 467.96252 1334.9294 511.35199 -260.06066 322 10080 0 1534.6063 -58116.706 0 -58116.706 151491.99 3148.2561 987.61003 467.9527 1334.9342 511.36093 -260.06003 323 10080 0 1534.5951 -58116.706 0 -58116.706 151491.99 3148.2604 987.58292 467.942 1334.9351 511.36895 -260.04884 324 10080 0 1534.5912 -58116.706 0 -58116.706 151491.99 3148.2584 987.57963 467.93572 1334.935 511.36628 -260.04542 325 10080 0 1534.5896 -58116.706 0 -58116.706 151491.99 3148.2508 987.58367 467.93441 1334.9362 511.36612 -260.04757 326 10080 0 1534.5919 -58116.706 0 -58116.706 151491.99 3148.254 987.58456 467.93704 1334.9364 511.3655 -260.04776 327 10080 0 1534.5919 -58116.706 0 -58116.706 151491.99 3148.2471 987.59213 467.9364 1334.9377 511.36152 -260.04864 328 10080 0 1534.5903 -58116.706 0 -58116.706 151491.99 3148.2387 987.5974 467.93497 1334.9397 511.35587 -260.05105 329 10080 0 1534.5894 -58116.706 0 -58116.706 151491.99 3148.2457 987.58723 467.93523 1334.9392 511.35678 -260.05188 330 10080 0 1534.5858 -58116.706 0 -58116.706 151491.99 3148.2481 987.57711 467.93224 1334.9386 511.35923 -260.052 331 10080 0 1534.5808 -58116.706 0 -58116.706 151491.99 3148.2374 987.57749 467.92747 1334.9413 511.36357 -260.05246 332 10080 0 1534.5816 -58116.706 0 -58116.706 151491.99 3148.2481 987.56999 467.9267 1334.9417 511.3648 -260.05107 333 10080 0 1534.5824 -58116.706 0 -58116.706 151491.99 3148.2504 987.56764 467.92918 1334.9414 511.36592 -260.05084 334 10080 0 1534.5688 -58116.706 0 -58116.706 151491.99 3148.2264 987.56382 467.91621 1334.9414 511.36199 -260.06097 335 10080 0 1534.5631 -58116.706 0 -58116.706 151491.99 3148.23 987.55233 467.90691 1334.9368 511.34989 -260.06183 336 10080 0 1534.5643 -58116.706 0 -58116.706 151491.99 3148.2323 987.54636 467.91436 1334.9384 511.35464 -260.05489 337 10080 0 1534.557 -58116.706 0 -58116.706 151491.99 3148.2317 987.53453 467.90487 1334.9404 511.35443 -260.06097 338 10080 0 1534.5463 -58116.706 0 -58116.706 151491.99 3148.2261 987.52142 467.8913 1334.9421 511.35655 -260.05968 339 10080 0 1534.5373 -58116.706 0 -58116.706 151491.99 3148.2208 987.50671 467.88432 1334.947 511.36102 -260.06166 340 10080 0 1534.5396 -58116.706 0 -58116.706 151491.99 3148.2236 987.50809 467.88714 1334.9491 511.36281 -260.06162 341 10080 0 1534.5476 -58116.706 0 -58116.706 151491.99 3148.2301 987.5196 467.89312 1334.9514 511.35813 -260.0551 342 10080 0 1534.5481 -58116.706 0 -58116.706 151491.99 3148.2269 987.52269 467.89477 1334.9542 511.35888 -260.05434 343 10080 0 1534.5424 -58116.706 0 -58116.706 151491.99 3148.2218 987.51469 467.89067 1334.9545 511.36225 -260.05838 344 10080 0 1534.5385 -58116.706 0 -58116.706 151491.99 3148.2217 987.50865 467.88516 1334.9531 511.36075 -260.05778 345 10080 0 1534.531 -58116.706 0 -58116.706 151491.99 3148.2152 987.49988 467.87802 1334.9532 511.36347 -260.05936 346 10080 0 1534.5315 -58116.706 0 -58116.706 151491.99 3148.2179 987.49734 467.87918 1334.9544 511.36573 -260.0614 347 10080 0 1534.5337 -58116.706 0 -58116.706 151491.99 3148.2204 987.50068 467.88012 1334.9537 511.36396 -260.05768 348 10080 0 1534.5319 -58116.706 0 -58116.706 151491.99 3148.2154 987.50116 467.87901 1334.9529 511.36399 -260.057 349 10080 0 1534.5321 -58116.706 0 -58116.706 151491.99 3148.2181 987.49902 467.87907 1334.952 511.36028 -260.05993 350 10080 0 1534.5279 -58116.706 0 -58116.706 151491.99 3148.2026 987.50541 467.87578 1334.9547 511.35436 -260.05529 351 10080 0 1534.52 -58116.706 0 -58116.706 151491.99 3148.1985 987.496 467.86561 1334.9567 511.34981 -260.05585 352 10080 0 1534.504 -58116.706 0 -58116.706 151491.99 3148.1925 987.46816 467.85139 1334.9622 511.36736 -260.06002 353 10080 0 1534.5047 -58116.706 0 -58116.706 151491.99 3148.202 987.46193 467.85028 1334.9647 511.37145 -260.05012 354 10080 0 1534.5028 -58116.706 0 -58116.706 151491.99 3148.1974 987.46108 467.84986 1334.9676 511.37206 -260.05458 355 10080 0 1534.5044 -58116.706 0 -58116.706 151491.99 3148.2029 987.46079 467.84964 1334.9677 511.36897 -260.05054 356 10080 0 1534.501 -58116.706 0 -58116.706 151491.99 3148.2034 987.45506 467.84447 1334.9654 511.36761 -260.04714 357 10080 0 1534.4957 -58116.706 0 -58116.706 151491.99 3148.1954 987.45096 467.84084 1334.9653 511.36874 -260.05343 358 10080 0 1534.4975 -58116.706 0 -58116.706 151491.99 3148.1956 987.45387 467.84294 1334.9651 511.36694 -260.05428 359 10080 0 1534.4947 -58116.706 0 -58116.706 151491.99 3148.1869 987.4549 467.84233 1334.9654 511.36664 -260.05422 360 10080 0 1534.4948 -58116.706 0 -58116.706 151491.99 3148.1939 987.45021 467.84018 1334.9638 511.35932 -260.0592 361 10080 0 1534.4887 -58116.706 0 -58116.706 151491.99 3148.1881 987.44412 467.83378 1334.9645 511.35662 -260.0644 362 10080 0 1534.4795 -58116.706 0 -58116.706 151491.99 3148.1728 987.43729 467.82845 1334.9668 511.35935 -260.06124 363 10080 0 1534.4831 -58116.706 0 -58116.706 151491.99 3148.1919 987.42867 467.82873 1334.9673 511.35831 -260.06193 364 10080 0 1534.482 -58116.706 0 -58116.706 151491.99 3148.1961 987.42261 467.82734 1334.9696 511.36349 -260.06107 365 10080 0 1534.4792 -58116.706 0 -58116.706 151491.99 3148.1881 987.42342 467.8262 1334.9703 511.3659 -260.06013 366 10080 0 1534.4776 -58116.706 0 -58116.706 151491.99 3148.184 987.42345 467.82533 1334.9705 511.36675 -260.05974 367 10080 0 1534.4782 -58116.706 0 -58116.706 151491.99 3148.187 987.42264 467.82494 1334.9702 511.36537 -260.06053 368 10080 0 1534.4766 -58116.706 0 -58116.706 151491.99 3148.1823 987.42374 467.82377 1334.9706 511.36596 -260.06055 369 10080 0 1534.4766 -58116.706 0 -58116.706 151491.99 3148.1832 987.42361 467.82289 1334.9704 511.3628 -260.06106 370 10080 0 1534.4752 -58116.706 0 -58116.706 151491.99 3148.1799 987.42384 467.8218 1334.9712 511.36348 -260.06095 371 10080 0 1534.4697 -58116.706 0 -58116.706 151491.99 3148.1784 987.41536 467.81533 1334.9708 511.36287 -260.05945 372 10080 0 1534.4595 -58116.706 0 -58116.706 151491.99 3148.1754 987.39819 467.80509 1334.9734 511.36791 -260.05705 373 10080 0 1534.4471 -58116.706 0 -58116.706 151491.99 3148.1655 987.38441 467.79132 1334.9771 511.3694 -260.0537 374 10080 0 1534.4373 -58116.706 0 -58116.706 151491.99 3148.152 987.37956 467.78024 1334.9781 511.36583 -260.05334 375 10080 0 1534.4289 -58116.706 0 -58116.706 151491.99 3148.144 987.37077 467.77199 1334.9825 511.36941 -260.05165 376 10080 0 1534.4299 -58116.706 0 -58116.706 151491.99 3148.1485 987.36758 467.77359 1334.9841 511.373 -260.05056 377 10080 0 1534.4305 -58116.706 0 -58116.706 151491.99 3148.1521 987.36487 467.7746 1334.9846 511.37422 -260.04979 378 10080 0 1534.4282 -58116.706 0 -58116.706 151491.99 3148.149 987.36302 467.77268 1334.9837 511.37232 -260.04993 379 10080 0 1534.4275 -58116.706 0 -58116.706 151491.99 3148.1508 987.35927 467.77256 1334.9844 511.37356 -260.04952 380 10080 0 1534.4271 -58116.706 0 -58116.706 151491.99 3148.1539 987.35539 467.7719 1334.9847 511.37233 -260.04939 381 10080 0 1534.4256 -58116.706 0 -58116.706 151491.99 3148.1488 987.35754 467.77046 1334.9852 511.37168 -260.05084 382 10080 0 1534.4271 -58116.706 0 -58116.706 151491.99 3148.1506 987.35907 467.77166 1334.9876 511.37359 -260.05251 383 10080 0 1534.4312 -58116.706 0 -58116.706 151491.99 3148.1592 987.35928 467.77503 1334.9873 511.37103 -260.05231 384 10080 0 1534.4321 -58116.706 0 -58116.706 151491.99 3148.1578 987.36084 467.77776 1334.9873 511.36893 -260.05495 385 10080 0 1534.4263 -58116.706 0 -58116.706 151491.99 3148.1458 987.35922 467.7739 1334.9878 511.37096 -260.05847 386 10080 0 1534.4239 -58116.706 0 -58116.706 151491.99 3148.1514 987.35085 467.76944 1334.9866 511.36929 -260.0594 387 10080 0 1534.4239 -58116.706 0 -58116.706 151491.99 3148.1514 987.35085 467.76944 1334.9866 511.36929 -260.0594 Loop time of 146.577 on 2 procs for 387 steps with 10080 atoms 99.9% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -58107.7729898088 -58116.7059747779 -58116.7059747779 Force two-norm initial, final = 6.5930605 0.0006391219 Force max component initial, final = 0.74438452 6.084155e-05 Final line search alpha, max atom move = 0.03125 1.9012984e-06 Iterations, force evaluations = 387 1829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.15 | 145.25 | 146.35 | 9.1 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088802 | 1.1861 | 2.2834 | 100.8 | 0.81 Output | 0.026884 | 0.030215 | 0.033546 | 1.9 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.11 | | | 0.08 Nlocal: 5040 ave 5040 max 5040 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 5135 ave 5136 max 5134 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: 211776 ave 211792 max 211760 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 423552 Ave neighs/atom = 42.019048 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 = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 26 39 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 387 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) = 5.783 | 5.783 | 5.783 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 387 10080 0 1534.4239 -58116.706 0 -58116.706 151491.99 3148.1514 987.35085 467.76944 1334.9866 511.36929 -260.0594 388 10080 0 1117.7394 -58116.753 0 -58116.753 151514.14 2653.4012 604.05768 95.759301 1335.5633 301.23775 -264.46409 389 10080 0 757.69497 -58116.788 0 -58116.788 151533.28 2204.5353 280.94171 -212.39215 1336.2439 161.89161 -237.73862 390 10080 0 463.78537 -58116.814 0 -58116.814 151548.91 1809.7449 27.844791 -446.23359 1336.67 79.506511 -189.78369 391 10080 0 244.33053 -58116.837 0 -58116.837 151560.55 1476.2584 -146.58345 -596.68339 1336.4031 37.5007 -132.72597 392 10080 0 102.14862 -58116.858 0 -58116.858 151568.07 1206.8107 -239.60102 -660.7638 1334.7442 18.67761 -79.375428 393 10080 0 28.813749 -58116.879 0 -58116.879 151571.9 994.92233 -260.5837 -647.89738 1330.5528 9.6080284 -39.562897 394 10080 0 2.8441209 -58116.899 0 -58116.899 151573.2 823.34074 -232.90803 -581.90035 1322.1811 4.2979795 -16.068945 395 10080 0 -1.256998 -58116.918 0 -58116.918 151573.32 680.11285 -187.31832 -496.56553 1308.3662 1.9293719 -5.8976622 396 10080 0 -1.1641979 -58116.934 0 -58116.934 151573.23 565.50109 -147.75746 -421.23623 1290.1988 1.1527518 -2.7135534 397 10080 0 -1.0060653 -58116.947 0 -58116.947 151573.15 470.94131 -116.23095 -357.72855 1268.3723 0.83238583 -1.5418681 398 10080 0 -0.89222718 -58116.959 0 -58116.959 151573.07 392.7732 -91.192312 -304.25757 1243.4967 0.65806892 -0.97742599 399 10080 0 -0.81116086 -58116.969 0 -58116.969 151573 328.15173 -71.334933 -259.25028 1216.0776 0.53545028 -0.62316539 400 10080 0 -0.75194132 -58116.978 0 -58116.978 151572.94 274.76502 -55.623957 -221.39689 1186.5318 0.4406793 -0.36202792 401 10080 0 -0.70666579 -58116.987 0 -58116.987 151572.88 230.71362 -43.234486 -189.59913 1155.2052 0.36242428 -0.15876863 402 10080 0 -0.67001462 -58116.995 0 -58116.995 151572.82 194.42349 -33.504799 -162.92874 1122.3862 0.29875611 0.0021576056 403 10080 0 -0.63846945 -58117.003 0 -58117.003 151572.77 164.58193 -25.901325 -140.59601 1088.3171 0.24547387 0.12798755 404 10080 0 -0.60981568 -58117.01 0 -58117.01 151572.72 140.08873 -19.99252 -121.92566 1053.2021 0.20243644 0.22553994 405 10080 0 -0.58265998 -58117.017 0 -58117.017 151572.67 120.019 -15.428703 -106.33827 1017.2141 0.16640457 0.29878339 406 10080 0 -0.5562109 -58117.024 0 -58117.024 151572.62 103.59366 -11.926624 -93.335666 980.49987 0.1379252 0.35275703 407 10080 0 -0.53000575 -58117.03 0 -58117.03 151572.57 90.156328 -9.2570944 -82.489251 943.18373 0.11376 0.38984088 408 10080 0 -0.50386262 -58117.036 0 -58117.036 151572.52 79.154281 -7.235354 -73.430515 905.37124 0.095582621 0.41433455 409 10080 0 -0.47768193 -58117.042 0 -58117.042 151572.48 70.123263 -5.7129906 -65.843318 867.15175 0.079102754 0.42694362 410 10080 0 -0.45153079 -58117.047 0 -58117.047 151572.43 62.674331 -4.5717181 -59.457205 828.60059 0.068588181 0.43232389 411 10080 0 -0.4253951 -58117.052 0 -58117.052 151572.39 56.48356 -3.7177029 -54.042043 789.78112 0.055839408 0.42831598 412 10080 0 -0.39948104 -58117.057 0 -58117.057 151572.34 51.2821 -3.0776667 -49.402876 750.74616 0.052998086 0.42289531 413 10080 0 -0.37364753 -58117.062 0 -58117.062 151572.3 46.84958 -2.5942718 -45.37625 711.53968 0.036978148 0.40558806 414 10080 0 -0.34841376 -58117.066 0 -58117.066 151572.26 43.004875 -2.2246733 -41.825443 672.19748 0.051601538 0.40015125 415 10080 0 -0.3229193 -58117.07 0 -58117.07 151572.22 39.604907 -1.9345612 -38.639104 632.7494 0.0030503822 0.35915122 416 10080 0 -0.29937649 -58117.074 0 -58117.074 151572.18 36.52891 -1.7032618 -35.723777 593.21781 0.10727358 0.39474141 417 10080 0 -0.27238584 -58117.078 0 -58117.078 151572.14 33.698899 -1.5043761 -33.01168 553.62433 -0.18282639 0.22520689 418 10080 0 -0.25714237 -58117.081 0 -58117.081 151572.1 31.009269 -1.3504725 -30.430224 513.97525 0.65352281 0.6360171 419 10080 0 -0.20709892 -58117.084 0 -58117.084 151572.06 28.516673 -1.1568853 -27.981084 474.30673 -2.054292 -0.7842071 420 10080 0 -0.28097483 -58117.087 0 -58117.087 151572.02 25.808977 -1.178079 -25.473822 434.54175 7.618715 4.190611 421 10080 0 0.12958234 -58117.09 0 -58117.09 151571.97 24.282606 -0.41302499 -23.480834 395.01276 -31.019494 -15.79952 422 10080 0 -1.0964932 -58117.092 0 -58117.092 151571.97 18.880612 -2.3191129 -19.850979 354.60278 96.603352 50.150827 423 10080 0 -1.0263883 -58117.094 0 -58117.094 151571.93 16.620631 -2.1038395 -17.595957 314.86696 89.351886 46.38065 424 10080 0 -0.26774986 -58117.095 0 -58117.095 151571.9 18.171653 -0.8650986 -18.109804 310.22862 10.0915 5.3899205 425 10080 0 0.60077273 -58117.096 0 -58117.096 151571.84 17.61705 0.55312226 -16.367854 270.8207 -61.608756 -31.687828 426 10080 0 -0.34919788 -58117.098 0 -58117.098 151571.83 13.062217 -0.9012809 -13.20853 230.52267 29.222246 15.292078 427 10080 0 -0.10945487 -58117.099 0 -58117.099 151571.79 11.355526 -0.36652119 -11.317369 190.87042 -3.830903 -1.8852746 428 10080 0 -0.075408366 -58117.1 0 -58117.1 151571.75 8.4007124 -0.55911815 -8.0678193 150.80831 40.546118 21.145274 429 10080 0 0.25020035 -58117.101 0 -58117.101 151571.73 8.2954776 0.15002232 -7.6948989 131.17401 -15.787386 -8.0620849 430 10080 0 -0.72344305 -58117.102 0 -58117.102 151571.74 4.6831605 -0.86438206 -5.9891076 91.220594 2.2756406 1.1532223 431 10080 0 9.2546745 -58117.102 0 -58117.102 151571.19 13.058763 9.5255476 5.1797128 51.644481 -52.398554 -26.346992 432 10080 0 11.339122 -58117.102 0 -58117.102 151571.04 12.55265 11.561545 9.9031703 11.658963 -35.25699 -17.123539 433 10080 0 3.7113799 -58117.102 0 -58117.102 151571.44 4.3585445 3.6786542 3.0969408 11.207585 4.1482298 2.7313651 434 10080 0 -0.41504019 -58117.102 0 -58117.102 151571.66 0.19007212 -0.45127275 -0.98391995 10.891019 4.6933611 2.579558 435 10080 0 -0.46633796 -58117.102 0 -58117.102 151571.66 0.18863348 -0.47173214 -1.1159152 10.683949 -0.2753863 -0.094835601 436 10080 0 12.54623 -58117.102 0 -58117.102 151570.96 12.524539 12.50068 12.613472 0.77918493 1.1008304 -0.45538507 437 10080 0 5.6684527 -58117.102 0 -58117.102 151571.32 5.4938097 5.6273839 5.8841646 -1.7289836 0.098719552 -0.6639852 438 10080 0 -0.73880807 -58117.102 0 -58117.102 151571.67 -0.89946833 -0.77046432 -0.54649158 -1.6990186 0.071671883 -0.10382839 439 10080 0 -0.11335783 -58117.102 0 -58117.102 151571.63 0.11725591 0.030426288 -0.4877557 -0.57277672 -2.0044958 2.3774798 440 10080 0 1.3670816 -58117.102 0 -58117.102 151571.56 2.0835372 1.7459003 0.27180732 1.7964442 1.4916879 4.2561849 441 10080 0 -0.011662042 -58117.102 0 -58117.102 151571.63 1.0058528 0.49138897 -1.5322279 4.3527457 -1.7725042 -2.8737461 442 10080 0 -0.76222285 -58117.102 0 -58117.102 151571.67 0.27721198 -0.30251795 -2.2613626 5.6331063 -0.66488432 -4.0518322 443 10080 0 -0.05339123 -58117.102 0 -58117.102 151571.64 0.83472557 0.25056618 -1.2454654 5.7847138 1.9449574 0.10633755 444 10080 0 0.37107274 -58117.102 0 -58117.102 151571.61 1.1200608 0.54497281 -0.55181535 5.713852 0.036374933 1.2029165 445 10080 0 -0.73870469 -58117.102 0 -58117.102 151571.67 -0.33025703 -0.72413667 -1.1617204 5.2207073 -1.5762875 -1.8382422 446 10080 0 -1.1952419 -58117.102 0 -58117.102 151571.69 -1.4085343 -1.4668464 -0.71034504 4.1376856 0.94347082 -2.6412482 447 10080 0 2.9922566 -58117.102 0 -58117.102 151571.47 2.2378949 2.4977934 4.2410814 1.6834283 0.88116516 3.3678549 448 10080 0 2.3378325 -58117.102 0 -58117.102 151571.51 1.4551934 1.8452563 3.7130477 0.44993371 -1.0004922 3.3885304 449 10080 0 -1.1048298 -58117.102 0 -58117.102 151571.69 -1.871008 -1.4501515 0.006670018 -0.014751132 -0.37546426 0.13637664 450 10080 0 0.83270188 -58117.102 0 -58117.102 151571.58 0.30171776 0.61852745 1.5778604 -0.085244802 0.67167394 0.1909547 451 10080 0 2.6172702 -58117.102 0 -58117.102 151571.49 2.9695469 2.8690675 2.013196 -0.31542627 -0.50660548 -1.169991 452 10080 0 -3.8459681 -58117.102 0 -58117.102 151571.84 -0.95573976 -2.3575941 -8.2245704 -1.0361396 0.55306572 0.012013196 453 10080 0 -1.9665484 -58117.102 0 -58117.102 151571.74 4.7302227 1.0656895 -11.695557 -1.8737161 -0.88893254 1.6790099 454 10080 0 8.4918238 -58117.102 0 -58117.102 151571.18 15.084823 10.868534 -0.47788566 -1.2084739 1.8001748 -0.31649207 455 10080 0 -11.929366 -58117.102 0 -58117.102 151572.27 -11.412363 -13.434736 -10.941 1.9290014 -6.580786 -7.5166498 456 10080 0 -18.057711 -58117.102 0 -58117.102 151572.6 -21.391385 -21.821645 -10.960104 3.775426 -5.2207733 -6.9141239 457 10080 0 -9.0270291 -58117.102 0 -58117.102 151572.12 -12.503034 -12.644783 -1.9332709 3.7666392 0.1615358 -2.4305481 458 10080 0 0.48563297 -58117.102 0 -58117.102 151571.61 -2.3036014 -2.326283 6.0867833 3.3961571 0.36967521 -0.33001531 459 10080 0 -1.6297982 -58117.102 0 -58117.102 151571.72 -2.1699127 -1.8104907 -0.90899123 2.1244996 -1.9863618 0.18128027 460 10080 0 -1.0388753 -58117.102 0 -58117.102 151571.69 -0.90809006 -0.47997786 -1.728558 1.7055743 -0.34484006 0.86809449 461 10080 0 0.26767938 -58117.102 0 -58117.102 151571.62 0.38524959 0.67486298 -0.25707443 1.6716196 0.13959653 0.15147748 462 10080 0 -0.88217027 -58117.102 0 -58117.102 151571.68 -0.75795325 -1.0043914 -0.88416613 1.429695 -1.1557036 -1.1247903 463 10080 0 -1.8067073 -58117.102 0 -58117.102 151571.73 -1.7711634 -3.7345989 0.085640507 0.36920552 1.6593886 -0.40165706 464 10080 0 2.1601363 -58117.102 0 -58117.102 151571.52 2.0589724 -1.9815482 6.4029847 -1.8665632 -1.0175215 -0.27341039 465 10080 0 -1.0711222 -58117.102 0 -58117.102 151571.69 -1.9130055 -5.2044235 3.9040625 -6.8134645 2.3317094 3.6591837 466 10080 0 -2.0312115 -58117.102 0 -58117.102 151571.74 -3.2151823 -5.52913 2.6506777 -9.3160788 1.0154245 2.8986914 467 10080 0 1.0530262 -58117.102 0 -58117.102 151571.57 0.014592014 -1.2861116 4.4305981 -8.9561516 -2.3303903 -1.4633647 468 10080 0 3.750987 -58117.102 0 -58117.102 151571.43 2.9965078 4.2057126 4.0507407 -8.0234158 0.54340782 -3.7361071 469 10080 0 -1.3738651 -58117.102 0 -58117.102 151571.7 -1.7727009 0.67133379 -3.0202283 -7.0866616 2.1226736 0.068030017 470 10080 0 -1.2542613 -58117.102 0 -58117.102 151571.7 -1.444235 0.77089066 -3.0894395 -6.4940679 -1.4067219 0.0032424296 471 10080 0 4.1962403 -58117.102 0 -58117.102 151571.41 4.4593304 4.3462669 3.7831236 -3.8829938 -1.5408408 2.432089 472 10080 0 -0.84893012 -58117.102 0 -58117.102 151571.68 -0.50002943 -2.4467907 0.40002975 -1.1885551 3.025709 1.4123413 473 10080 0 -2.7441259 -58117.102 0 -58117.102 151571.78 -2.3752855 -4.9538609 -0.90323135 0.16607461 1.8589065 -0.77623069 474 10080 0 -0.59223066 -58117.102 0 -58117.102 151571.67 -0.26053254 -2.424994 0.90883452 0.14050548 -0.35023294 -0.91912301 475 10080 0 0.38238215 -58117.102 0 -58117.102 151571.62 0.61086939 -0.97144305 1.5077201 0.093934128 0.12196804 0.073074706 476 10080 0 -0.91804461 -58117.102 0 -58117.102 151571.69 -0.97082355 -0.89342062 -0.88988965 -0.0068655776 -0.62237038 -0.10890446 477 10080 0 -0.27985131 -58117.102 0 -58117.102 151571.65 -0.45422721 0.31261937 -0.69794608 -0.052094296 0.38788222 0.30075026 478 10080 0 3.017603 -58117.102 0 -58117.102 151571.48 2.8184693 4.3371377 1.897202 -0.096169518 -1.0495818 -1.1631711 479 10080 0 10.347119 -58117.102 0 -58117.102 151571.09 10.151231 15.780812 5.1093124 -0.49461182 -0.23955942 -3.7701668 480 10080 0 -6.8613486 -58117.102 0 -58117.102 151572.01 -6.6783805 5.1891397 -19.094805 -1.3938278 5.891843 0.79553879 481 10080 0 -22.06965 -58117.102 0 -58117.102 151572.83 -20.403083 -3.809832 -41.996036 -2.2484576 -8.0638437 0.83084467 482 10080 0 3.8320133 -58117.103 0 -58117.103 151571.5 13.586769 39.181535 -41.272263 -4.5280487 -25.027915 17.559218 483 10080 0 25.113211 -58117.103 0 -58117.103 151570.4 40.422415 66.913201 -31.995983 -4.7888389 12.797245 30.096381 484 10080 0 -7.508799 -58117.103 0 -58117.103 151572.19 10.073964 21.634924 -54.235285 -0.22658119 -0.50021519 -28.971519 485 10080 0 -20.15946 -58117.103 0 -58117.103 151572.92 -9.4013074 -28.821031 -22.256042 8.7210713 6.7882208 -13.703327 486 10080 0 5.6805008 -58117.103 0 -58117.103 151571.55 14.146604 -0.70006909 3.5949673 8.5804608 -3.6796764 -2.8940784 487 10080 0 4.8187925 -58117.103 0 -58117.103 151571.6 11.77342 -0.29704307 2.9800002 8.4719469 -0.26572971 1.4738069 488 10080 0 -5.9790995 -58117.103 0 -58117.103 151572.17 -1.9940934 -8.5992643 -7.343941 8.2698731 0.22708029 -0.84924873 489 10080 0 -2.7849186 -58117.103 0 -58117.103 151572 -3.5702198 -1.4314461 -3.3530897 7.6755382 0.26322929 -1.7873067 490 10080 0 0.63779988 -58117.103 0 -58117.103 151571.82 0.1634045 1.6303339 0.11966124 7.3346887 0.17521509 -0.07968357 491 10080 0 -4.9495254 -58117.103 0 -58117.103 151572.11 -3.4947048 -6.3230702 -5.0308012 4.6096134 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151571.93 4.0392332 2.8408675 3.7471179 0.74898724 -0.71115283 6.1869943 702 10080 0 -6.9911589 -58117.105 0 -58117.105 151572.49 -6.2886316 -8.2381202 -6.4467248 0.96357789 -2.0362372 -1.0713425 703 10080 0 -3.2407771 -58117.105 0 -58117.105 151572.29 -2.6571508 -4.4502441 -2.6149365 1.040529 1.9571513 -2.5287414 704 10080 0 7.3230512 -58117.105 0 -58117.105 151571.73 7.6745019 6.7045138 7.590138 1.0042901 0.46482702 -1.4139055 705 10080 0 4.7967216 -58117.105 0 -58117.105 151571.86 4.8165426 4.9908394 4.5827829 0.8493979 -1.8162346 1.3624674 706 10080 0 -1.273247 -58117.105 0 -58117.105 151572.19 -1.4040868 -0.89872546 -1.5169287 0.77889724 0.45032013 1.8068715 707 10080 0 -1.9236385 -58117.105 0 -58117.105 151572.22 -2.0597331 -1.5688716 -2.1423106 0.75928136 -0.01254179 -0.038497964 708 10080 0 -0.44807388 -58117.105 0 -58117.105 151572.14 -0.55280705 -0.15525818 -0.63615642 0.74234184 -0.026723124 -0.14451651 709 10080 0 -0.44807388 -58117.105 0 -58117.105 151572.14 -0.55280705 -0.15525818 -0.63615642 0.74234184 -0.026723124 -0.14451651 Loop time of 166.387 on 2 procs for 322 steps with 10080 atoms 99.6% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -58116.7059747783 -58117.1046374318 -58117.1046374318 Force two-norm initial, final = 401.39569 0.11749054 Force max component initial, final = 297.66989 0.060233277 Final line search alpha, max atom move = 8.1065031e-07 4.8828125e-08 Iterations, force evaluations = 322 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.94 | 163.87 | 165.79 | 15.1 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10973 | 2.0367 | 3.9636 | 135.0 | 1.22 Output | 0.022949 | 0.031212 | 0.039474 | 4.7 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4521 | | | 0.27 Nlocal: 5040 ave 5040 max 5040 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 5145.5 ave 5150 max 5141 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: 211712 ave 211712 max 211712 min Histogram: 2 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423424 Ave neighs/atom = 42.006349 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:05:13