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 (76.77703 115.34647 27.695476) with tilt (0 -0.50058665 0) 1 by 2 by 1 MPI processor grid reading atoms ... 16320 atoms reading velocities ... 16320 velocities read_data CPU = 0.085 seconds Changing box ... triclinic box = (0 0 0) to (76.77703 115.34647 27.695476) with tilt (0 -0.50058665 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 = 24 36 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 10.64 | 10.64 | 10.64 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 16320 0 1593.687 -94105.015 0 -94105.015 245270.02 2657.2232 1125.6534 998.18449 1046.043 -94.318639 -112.88986 1 16320 0 1587.4817 -94108.127 0 -94108.127 245270.02 2696.2904 1131.5389 934.61571 1098.7709 -125.13653 -162.69484 2 16320 0 1590.544 -94109.68 0 -94109.68 245270.02 2697.369 1151.9065 922.35643 1099.1145 -128.41792 -179.15488 3 16320 0 1596.228 -94110.356 0 -94110.356 245270.02 2700.8427 1164.0801 923.76138 1097.9403 -140.29469 -183.7338 4 16320 0 1599.1537 -94110.842 0 -94110.842 245270.02 2714.7804 1174.7825 907.89806 1105.9865 -146.47079 -184.4975 5 16320 0 1602.1876 -94111.079 0 -94111.079 245270.02 2727.3729 1182.4733 896.71656 1113.8622 -150.06193 -187.80903 6 16320 0 1596.3562 -94111.193 0 -94111.193 245270.02 2720.2317 1173.6555 895.1813 1111.3569 -152.2502 -195.55029 7 16320 0 1590.3007 -94111.295 0 -94111.295 245270.02 2714.8876 1166.6001 889.41448 1111.6671 -152.28322 -201.36812 8 16320 0 1588.4554 -94111.373 0 -94111.373 245270.02 2714.4641 1166.8294 884.07261 1113.3201 -156.1051 -200.64148 9 16320 0 1584.515 -94111.492 0 -94111.492 245270.02 2709.3512 1163.6974 880.49645 1110.9433 -164.17948 -202.19395 10 16320 0 1583.7821 -94111.555 0 -94111.555 245270.02 2709.2206 1162.4794 879.64632 1110.4 -163.80163 -204.54197 11 16320 0 1584.2654 -94111.586 0 -94111.586 245270.02 2712.4051 1163.3395 877.05165 1112.4445 -160.57623 -206.55133 12 16320 0 1582.835 -94111.614 0 -94111.614 245270.02 2710.936 1160.6052 876.96389 1111.4234 -159.885 -210.21406 13 16320 0 1578.3904 -94111.689 0 -94111.689 245270.02 2702.6075 1155.5921 876.97166 1108.1015 -165.18701 -208.75979 14 16320 0 1575.1438 -94111.742 0 -94111.742 245270.02 2699.3619 1151.6644 874.40526 1107.6976 -166.4626 -208.45295 15 16320 0 1571.1055 -94111.804 0 -94111.804 245270.02 2693.5885 1147.7369 871.99111 1105.9653 -167.40366 -209.3568 16 16320 0 1567.6604 -94111.859 0 -94111.859 245270.02 2687.6618 1143.5085 871.81104 1102.4396 -166.99219 -212.72048 17 16320 0 1564.0023 -94111.889 0 -94111.889 245270.02 2684.1402 1138.3598 869.50682 1100.2279 -167.53305 -215.88514 18 16320 0 1561.9228 -94111.905 0 -94111.905 245270.02 2682.283 1136.2999 867.18558 1100.0933 -167.98262 -217.51897 19 16320 0 1562.6569 -94111.926 0 -94111.926 245270.02 2684.2932 1138.1159 865.56167 1102.5098 -168.14462 -216.05107 20 16320 0 1562.8509 -94111.937 0 -94111.937 245270.02 2685.3105 1138.4461 864.796 1103.2061 -168.46038 -214.93342 21 16320 0 1561.9541 -94111.947 0 -94111.947 245270.02 2683.8381 1137.4093 864.61489 1102.2967 -168.50106 -215.23523 22 16320 0 1561.1425 -94111.953 0 -94111.953 245270.02 2682.8787 1136.3447 864.20417 1101.9065 -168.28022 -215.71863 23 16320 0 1558.9455 -94111.968 0 -94111.968 245270.02 2681.4653 1133.0143 862.35684 1101.3533 -167.52987 -216.54663 24 16320 0 1554.4032 -94112.015 0 -94112.015 245270.02 2679.1173 1127.7129 856.37948 1102.9994 -165.87578 -216.23682 25 16320 0 1552.7282 -94112.045 0 -94112.045 245270.02 2677.7238 1125.3624 855.09841 1103.141 -165.78668 -215.23606 26 16320 0 1552.5593 -94112.059 0 -94112.059 245270.02 2676.0394 1125.6536 855.98506 1102.9501 -166.74443 -213.32717 27 16320 0 1552.3912 -94112.066 0 -94112.066 245270.02 2675.4721 1125.4441 856.25734 1102.9306 -166.76643 -212.8597 28 16320 0 1551.522 -94112.076 0 -94112.076 245270.02 2674.8998 1124.1004 855.56575 1102.5951 -166.29446 -213.51393 29 16320 0 1550.5488 -94112.083 0 -94112.083 245270.02 2673.8908 1122.867 854.8886 1102.0729 -165.91983 -214.64911 30 16320 0 1548.6986 -94112.091 0 -94112.091 245270.02 2672.1196 1120.3884 853.58785 1101.105 -165.89171 -216.3353 31 16320 0 1547.4768 -94112.108 0 -94112.108 245270.02 2670.6928 1118.9508 852.78677 1100.7749 -166.40913 -216.55398 32 16320 0 1547.4396 -94112.119 0 -94112.119 245270.02 2669.8581 1119.5128 852.94785 1100.9411 -167.12637 -215.62219 33 16320 0 1547.4076 -94112.124 0 -94112.124 245270.02 2669.8085 1119.6481 852.7663 1101.1396 -167.59248 -214.98714 34 16320 0 1547.2261 -94112.127 0 -94112.127 245270.02 2669.9245 1119.368 852.38587 1101.179 -167.5578 -215.01339 35 16320 0 1546.7518 -94112.131 0 -94112.131 245270.02 2669.8468 1118.7456 851.66299 1101.0433 -167.1667 -215.72058 36 16320 0 1545.982 -94112.136 0 -94112.136 245270.02 2668.9368 1117.7975 851.21176 1100.5516 -167.43566 -216.16711 37 16320 0 1544.4004 -94112.147 0 -94112.147 245270.02 2668.3136 1116.0967 848.79085 1100.5986 -167.69164 -217.01406 38 16320 0 1543.9446 -94112.158 0 -94112.158 245270.02 2668.4792 1115.936 847.41861 1101.3241 -167.68921 -216.64871 39 16320 0 1543.5286 -94112.164 0 -94112.164 245270.02 2667.1026 1115.6697 847.81343 1100.9138 -167.96268 -216.12878 40 16320 0 1542.8992 -94112.172 0 -94112.172 245270.02 2666.0398 1114.7607 847.89714 1100.5414 -167.88413 -215.92974 41 16320 0 1541.7686 -94112.185 0 -94112.185 245270.02 2665.3596 1113.4307 846.51556 1100.7286 -167.56949 -215.50827 42 16320 0 1540.0761 -94112.197 0 -94112.197 245270.02 2663.9489 1111.0577 845.22187 1100.1921 -166.89817 -216.34446 43 16320 0 1538.0042 -94112.209 0 -94112.209 245270.02 2661.8722 1108.1453 843.99515 1099.2784 -166.86745 -217.02262 44 16320 0 1535.347 -94112.228 0 -94112.228 245270.02 2658.6333 1105.3122 842.09537 1098.4609 -166.89065 -217.60748 45 16320 0 1532.6735 -94112.255 0 -94112.255 245270.02 2656.2737 1102.509 839.23793 1098.3991 -166.71656 -216.96419 46 16320 0 1529.7457 -94112.276 0 -94112.276 245270.02 2654.6148 1099.407 835.2153 1099.0054 -167.36134 -215.11111 47 16320 0 1526.2735 -94112.293 0 -94112.293 245270.02 2651.3671 1096.0798 831.37379 1098.6623 -167.57661 -214.89017 48 16320 0 1523.0885 -94112.325 0 -94112.325 245270.02 2646.9862 1092.743 829.53621 1096.6836 -167.23642 -216.97318 49 16320 0 1521.0333 -94112.344 0 -94112.344 245270.02 2645.0126 1090.2835 827.80372 1095.5247 -167.65128 -218.06461 50 16320 0 1520.591 -94112.349 0 -94112.349 245270.02 2645.3832 1089.7953 826.5944 1096.0178 -167.57012 -218.42807 51 16320 0 1520.2723 -94112.352 0 -94112.352 245270.02 2645.3225 1089.535 825.95932 1096.1492 -167.67572 -218.68279 52 16320 0 1520.005 -94112.357 0 -94112.357 245270.02 2645.4789 1089.3467 825.18938 1096.3504 -168.0947 -218.834 53 16320 0 1519.8642 -94112.359 0 -94112.359 245270.02 2645.3024 1089.4039 824.88633 1096.3383 -168.16524 -219.00207 54 16320 0 1519.7587 -94112.359 0 -94112.359 245270.02 2645.2846 1089.2549 824.73664 1096.2543 -168.12005 -218.79761 55 16320 0 1519.5891 -94112.361 0 -94112.361 245270.02 2645.5321 1089.0252 824.20991 1096.3582 -167.88554 -218.64309 56 16320 0 1519.3745 -94112.363 0 -94112.363 245270.02 2645.3352 1088.8265 823.96188 1096.434 -168.05326 -218.72654 57 16320 0 1518.7313 -94112.366 0 -94112.366 245270.02 2644.7784 1087.932 823.48354 1096.3459 -168.25614 -219.01902 58 16320 0 1518.46 -94112.368 0 -94112.368 245270.02 2644.76 1087.594 823.02608 1096.4892 -168.12975 -218.9771 59 16320 0 1518.4397 -94112.369 0 -94112.369 245270.02 2644.742 1087.649 822.92813 1096.5321 -167.96236 -218.75346 60 16320 0 1518.2755 -94112.37 0 -94112.37 245270.02 2644.5113 1087.261 823.05414 1096.1751 -167.69801 -218.63076 61 16320 0 1517.6693 -94112.373 0 -94112.373 245270.02 2643.9654 1086.3603 822.68209 1095.7892 -167.54437 -218.07115 62 16320 0 1516.4923 -94112.377 0 -94112.377 245270.02 2643.2225 1084.9463 821.30812 1095.7779 -167.13096 -218.01234 63 16320 0 1514.6424 -94112.383 0 -94112.383 245270.02 2641.6815 1082.6348 819.61099 1095.5007 -167.26062 -218.16577 64 16320 0 1512.689 -94112.394 0 -94112.394 245270.02 2640.6593 1080.5816 816.82617 1095.6914 -167.39111 -218.9526 65 16320 0 1510.826 -94112.405 0 -94112.405 245270.02 2640.5194 1077.953 814.00549 1095.8545 -167.43949 -219.39275 66 16320 0 1510.7857 -94112.41 0 -94112.41 245270.02 2640.6562 1077.7104 813.99037 1095.8286 -167.31904 -218.87055 67 16320 0 1510.8829 -94112.412 0 -94112.412 245270.02 2640.5562 1078.1304 813.96212 1095.9254 -167.14637 -218.27265 68 16320 0 1510.8324 -94112.414 0 -94112.414 245270.02 2640.5016 1077.9216 814.07396 1095.7178 -167.17455 -218.08884 69 16320 0 1510.4838 -94112.415 0 -94112.415 245270.02 2640.1291 1077.2713 814.05106 1095.4189 -167.29519 -218.69545 70 16320 0 1510.2824 -94112.416 0 -94112.416 245270.02 2640.0112 1077.1006 813.73536 1095.5321 -167.37261 -218.98377 71 16320 0 1510.3031 -94112.417 0 -94112.417 245270.02 2640.3163 1077.2003 813.39269 1095.8158 -167.3486 -218.77564 72 16320 0 1510.2562 -94112.417 0 -94112.417 245270.02 2640.3282 1077.1516 813.28892 1095.7764 -167.41337 -218.55446 73 16320 0 1510.0785 -94112.418 0 -94112.418 245270.02 2640.2326 1076.8516 813.15118 1095.5877 -167.43369 -218.70775 74 16320 0 1509.8441 -94112.419 0 -94112.419 245270.02 2640.1511 1076.5539 812.82745 1095.625 -167.45032 -218.85133 75 16320 0 1509.4186 -94112.42 0 -94112.42 245270.02 2640.0446 1075.9679 812.24342 1095.7161 -167.34655 -219.26563 76 16320 0 1508.2966 -94112.422 0 -94112.422 245270.02 2639.5467 1074.386 810.95705 1095.6332 -167.61611 -219.56478 77 16320 0 1505.9065 -94112.427 0 -94112.427 245270.02 2638.3508 1071.0726 808.29622 1095.1925 -167.90073 -219.95203 78 16320 0 1505.2424 -94112.432 0 -94112.432 245270.02 2638.0724 1070.1728 807.48201 1095.0598 -167.57935 -219.86691 79 16320 0 1505.163 -94112.434 0 -94112.434 245270.02 2638.0537 1070.0935 807.34166 1095.0155 -167.52286 -219.53814 80 16320 0 1505.1702 -94112.436 0 -94112.436 245270.02 2638.1488 1070.0446 807.31728 1094.8524 -167.24177 -219.48587 81 16320 0 1505.105 -94112.438 0 -94112.438 245270.02 2638.2929 1069.868 807.15412 1094.6554 -167.18339 -219.00475 82 16320 0 1504.7863 -94112.44 0 -94112.44 245270.02 2638.186 1069.4669 806.70615 1094.6164 -167.06174 -219.03498 83 16320 0 1504.4548 -94112.441 0 -94112.441 245270.02 2637.7626 1069.0291 806.57256 1094.5882 -167.39776 -219.284 84 16320 0 1504.3125 -94112.441 0 -94112.441 245270.02 2637.6283 1068.864 806.44523 1094.6287 -167.42251 -219.45461 85 16320 0 1504.2444 -94112.442 0 -94112.442 245270.02 2637.6293 1068.7549 806.34895 1094.6221 -167.40796 -219.37326 86 16320 0 1504.1723 -94112.442 0 -94112.442 245270.02 2637.6182 1068.6246 806.27423 1094.5702 -167.29974 -219.41707 87 16320 0 1503.9964 -94112.443 0 -94112.443 245270.02 2637.5625 1068.3778 806.04886 1094.524 -167.36968 -219.27334 88 16320 0 1503.7074 -94112.444 0 -94112.444 245270.02 2637.5591 1068.0126 805.55033 1094.5989 -167.43615 -219.34106 89 16320 0 1503.3882 -94112.445 0 -94112.445 245270.02 2637.6185 1067.5833 804.96273 1094.7489 -167.56514 -219.54279 90 16320 0 1503.1483 -94112.446 0 -94112.446 245270.02 2637.6054 1067.3186 804.52091 1094.8808 -167.75145 -219.51224 91 16320 0 1502.5433 -94112.447 0 -94112.447 245270.02 2637.6872 1066.5569 803.38576 1095.1465 -167.80471 -219.68456 92 16320 0 1502.1965 -94112.448 0 -94112.448 245270.02 2637.7849 1066.0065 802.79825 1095.1769 -167.5935 -219.72315 93 16320 0 1501.883 -94112.45 0 -94112.45 245270.02 2637.6661 1065.5423 802.44063 1095.0286 -167.50729 -219.0988 94 16320 0 1501.4859 -94112.451 0 -94112.451 245270.02 2637.3213 1064.9686 802.1679 1094.7851 -167.24381 -218.65937 95 16320 0 1501.2276 -94112.453 0 -94112.453 245270.02 2636.9288 1064.5823 802.17185 1094.6699 -167.08595 -219.01705 96 16320 0 1500.9705 -94112.454 0 -94112.454 245270.02 2636.5512 1064.2293 802.13092 1094.6212 -167.23148 -219.16271 97 16320 0 1500.8002 -94112.455 0 -94112.455 245270.02 2636.4602 1064.0405 801.89983 1094.6824 -167.34065 -219.10226 98 16320 0 1500.753 -94112.455 0 -94112.455 245270.02 2636.4614 1063.9816 801.81589 1094.6972 -167.30023 -219.16713 99 16320 0 1500.7536 -94112.455 0 -94112.455 245270.02 2636.4649 1063.9738 801.82221 1094.6821 -167.27418 -219.20202 100 16320 0 1500.7403 -94112.455 0 -94112.455 245270.02 2636.4911 1063.9357 801.79396 1094.6125 -167.30367 -219.16133 101 16320 0 1500.5782 -94112.456 0 -94112.456 245270.02 2636.6888 1063.7189 801.32689 1094.5837 -167.28727 -219.1491 102 16320 0 1500.3331 -94112.457 0 -94112.457 245270.02 2636.799 1063.3559 800.84427 1094.5685 -167.40047 -219.16896 103 16320 0 1499.869 -94112.458 0 -94112.458 245270.02 2636.5444 1062.7378 800.32466 1094.4154 -167.43644 -219.61738 104 16320 0 1499.077 -94112.458 0 -94112.458 245270.02 2636.0753 1061.6409 799.51466 1094.1546 -167.66262 -220.00109 105 16320 0 1498.3538 -94112.46 0 -94112.46 245270.02 2635.9249 1060.5534 798.58308 1093.9937 -167.67886 -220.0083 106 16320 0 1497.8606 -94112.461 0 -94112.461 245270.02 2635.5864 1059.9188 798.07657 1093.7571 -167.44896 -219.98403 107 16320 0 1497.2164 -94112.462 0 -94112.462 245270.02 2635.2661 1058.9951 797.38815 1093.5077 -167.35553 -219.70151 108 16320 0 1496.9309 -94112.463 0 -94112.463 245270.02 2635.3511 1058.489 796.95273 1093.5876 -167.50911 -219.56341 109 16320 0 1496.5909 -94112.464 0 -94112.464 245270.02 2635.2818 1058.0257 796.46523 1093.6803 -167.48294 -219.78417 110 16320 0 1496.5175 -94112.465 0 -94112.465 245270.02 2635.1187 1058.0099 796.42402 1093.6632 -167.40852 -219.91141 111 16320 0 1496.4855 -94112.466 0 -94112.466 245270.02 2635.024 1058.0259 796.40676 1093.698 -167.43909 -219.87864 112 16320 0 1496.3609 -94112.466 0 -94112.466 245270.02 2635.2242 1057.8912 795.9674 1094.1007 -167.41604 -219.81523 113 16320 0 1496.3021 -94112.467 0 -94112.467 245270.02 2635.2497 1057.8626 795.79401 1094.2241 -167.40073 -219.66715 114 16320 0 1496.2844 -94112.467 0 -94112.467 245270.02 2635.133 1057.81 795.91022 1094.1462 -167.22821 -219.63841 115 16320 0 1496.2574 -94112.467 0 -94112.467 245270.02 2635.019 1057.7617 795.99153 1094.0936 -167.21528 -219.54323 116 16320 0 1496.1742 -94112.468 0 -94112.468 245270.02 2634.9024 1057.6641 795.95601 1094.0944 -167.21613 -219.53578 117 16320 0 1496.0939 -94112.468 0 -94112.468 245270.02 2634.8628 1057.5371 795.88191 1094.111 -167.23815 -219.52677 118 16320 0 1495.9696 -94112.468 0 -94112.468 245270.02 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1094.4306 -167.12651 -219.4567 264 16320 0 1486.646 -94112.48 0 -94112.48 245270.02 2632.2069 1044.8012 782.92991 1094.4413 -167.12437 -219.46174 265 16320 0 1486.6372 -94112.48 0 -94112.48 245270.02 2632.2087 1044.7898 782.91298 1094.4435 -167.12766 -219.45991 266 16320 0 1486.6367 -94112.48 0 -94112.48 245270.02 2632.2069 1044.7894 782.91384 1094.4439 -167.13035 -219.45852 267 16320 0 1486.6362 -94112.48 0 -94112.48 245270.02 2632.2051 1044.7887 782.91479 1094.4435 -167.13026 -219.45963 268 16320 0 1486.6353 -94112.48 0 -94112.48 245270.02 2632.2028 1044.7868 782.91644 1094.4428 -167.1319 -219.4589 269 16320 0 1486.6335 -94112.48 0 -94112.48 245270.02 2632.1975 1044.7833 782.91971 1094.4402 -167.13158 -219.4614 270 16320 0 1486.6324 -94112.48 0 -94112.48 245270.02 2632.1948 1044.781 782.92139 1094.4381 -167.13209 -219.46138 271 16320 0 1486.6326 -94112.48 0 -94112.48 245270.02 2632.1964 1044.7812 782.92031 1094.4376 -167.13252 -219.46012 272 16320 0 1486.6327 -94112.48 0 -94112.48 245270.02 2632.1969 1044.7817 782.91936 1094.4373 -167.13181 -219.46093 273 16320 0 1486.6321 -94112.48 0 -94112.48 245270.02 2632.1989 1044.7819 782.91556 1094.4381 -167.13326 -219.46047 274 16320 0 1486.6309 -94112.48 0 -94112.48 245270.02 2632.2002 1044.7803 782.91218 1094.4395 -167.13312 -219.46196 275 16320 0 1486.6272 -94112.48 0 -94112.48 245270.02 2632.1994 1044.7771 782.90516 1094.4413 -167.13483 -219.4632 276 16320 0 1486.6262 -94112.48 0 -94112.48 245270.02 2632.1981 1044.776 782.90449 1094.4403 -167.13557 -219.46278 277 16320 0 1486.625 -94112.48 0 -94112.48 245270.02 2632.1966 1044.7729 782.90538 1094.4378 -167.13449 -219.46333 278 16320 0 1486.6241 -94112.48 0 -94112.48 245270.02 2632.1948 1044.7714 782.90619 1094.4362 -167.13468 -219.46251 279 16320 0 1486.6224 -94112.48 0 -94112.48 245270.02 2632.1921 1044.7689 782.90616 1094.4354 -167.13408 -219.46318 280 16320 0 1486.6193 -94112.48 0 -94112.48 245270.02 2632.1889 1044.7631 782.90592 1094.4341 -167.13448 -219.46226 281 16320 0 1486.6168 -94112.48 0 -94112.48 245270.02 2632.1863 1044.7587 782.90536 1094.4325 -167.13401 -219.46256 282 16320 0 1486.616 -94112.48 0 -94112.48 245270.02 2632.1869 1044.7581 782.90305 1094.4319 -167.13313 -219.46369 283 16320 0 1486.615 -94112.48 0 -94112.48 245270.02 2632.1893 1044.7568 782.89887 1094.4323 -167.1334 -219.46298 284 16320 0 1486.6148 -94112.48 0 -94112.48 245270.02 2632.1896 1044.7566 782.89819 1094.433 -167.13373 -219.46238 285 16320 0 1486.614 -94112.48 0 -94112.48 245270.02 2632.1892 1044.7568 782.89619 1094.4346 -167.13368 -219.46259 286 16320 0 1486.6135 -94112.48 0 -94112.48 245270.02 2632.1897 1044.7567 782.89409 1094.4358 -167.13439 -219.46249 287 16320 0 1486.6124 -94112.48 0 -94112.48 245270.02 2632.1911 1044.7556 782.89057 1094.4374 -167.13441 -219.46307 288 16320 0 1486.6112 -94112.48 0 -94112.48 245270.02 2632.1904 1044.7547 782.88846 1094.4374 -167.1344 -219.46264 289 16320 0 1486.609 -94112.48 0 -94112.48 245270.02 2632.1904 1044.7523 782.88448 1094.4372 -167.13407 -219.46285 290 16320 0 1486.6078 -94112.48 0 -94112.48 245270.02 2632.1913 1044.7497 782.88246 1094.4374 -167.13479 -219.46232 291 16320 0 1486.6002 -94112.48 0 -94112.48 245270.02 2632.1877 1044.7385 782.8745 1094.4373 -167.13499 -219.4626 292 16320 0 1486.5857 -94112.48 0 -94112.48 245270.02 2632.1795 1044.7194 782.85822 1094.4377 -167.13426 -219.46396 293 16320 0 1486.5707 -94112.48 0 -94112.48 245270.02 2632.1753 1044.6986 782.83818 1094.4388 -167.13561 -219.46245 294 16320 0 1486.5629 -94112.48 0 -94112.48 245270.02 2632.1726 1044.6883 782.82789 1094.4383 -167.13435 -219.46322 295 16320 0 1486.5623 -94112.48 0 -94112.48 245270.02 2632.1725 1044.6875 782.82699 1094.4378 -167.13415 -219.4632 296 16320 0 1486.5624 -94112.48 0 -94112.48 245270.02 2632.1742 1044.6879 782.82518 1094.4382 -167.13389 -219.46328 297 16320 0 1486.5621 -94112.48 0 -94112.48 245270.02 2632.1748 1044.6881 782.8234 1094.439 -167.134 -219.46258 298 16320 0 1486.5617 -94112.48 0 -94112.48 245270.02 2632.1754 1044.6885 782.82116 1094.4404 -167.13316 -219.46335 299 16320 0 1486.5613 -94112.48 0 -94112.48 245270.02 2632.1764 1044.6888 782.81879 1094.4418 -167.13329 -219.46302 300 16320 0 1486.5613 -94112.48 0 -94112.48 245270.02 2632.1764 1044.6888 782.81879 1094.4418 -167.13329 -219.46302 Loop time of 57.9075 on 2 procs for 300 steps with 16320 atoms 99.0% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -94105.0151185175 -94112.479632408 -94112.479632408 Force two-norm initial, final = 8.7371998 0.00048656206 Force max component initial, final = 0.75188485 3.1808623e-05 Final line search alpha, max atom move = 0.03125 9.9401947e-07 Iterations, force evaluations = 300 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.853 | 55.384 | 55.915 | 7.1 | 95.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.7969 | 2.3271 | 2.8574 | 34.8 | 4.02 Output | 0.043335 | 0.04686 | 0.050385 | 1.6 | 0.08 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1494 | | | 0.26 Nlocal: 8160 ave 8160 max 8160 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 8881 ave 8882 max 8880 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: 635740 ave 635740 max 635740 min Histogram: 2 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1271480 Ave neighs/atom = 77.909314 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 = 24 36 9 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 : 300 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 10.89 | 10.89 | 10.89 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 300 16320 0 1486.5613 -94112.48 0 -94112.48 245270.02 2632.1764 1044.6888 782.81879 1094.4418 -167.13329 -219.46302 301 16320 0 996.64902 -94112.53 0 -94112.53 245311.58 2080.1046 581.35623 328.4862 1089.8349 -91.868326 -162.66188 302 16320 0 581.30897 -94112.566 0 -94112.566 245346.84 1591.4722 197.48232 -45.027562 1084.2052 -37.588657 -112.78035 303 16320 0 264.70266 -94112.594 0 -94112.594 245373.72 1186.7655 -81.289995 -311.3675 1076.831 -5.6676521 -71.148646 304 16320 0 71.103443 -94112.618 0 -94112.618 245390.13 886.61411 -229.33929 -443.96449 1066.4935 5.4622906 -39.250868 305 16320 0 0.93894836 -94112.643 0 -94112.643 245396.01 691.60567 -246.72771 -442.06111 1051.3934 3.7576431 -17.930099 306 16320 0 -1.0374859 -94112.668 0 -94112.668 245396.09 557.10057 -193.76575 -366.44728 1029.8881 1.2732534 -6.2963988 307 16320 0 -0.34432482 -94112.689 0 -94112.689 245395.95 449.94153 -149.57529 -301.39922 1005.2329 0.85939463 -2.4445388 308 16320 0 -0.39270925 -94112.705 0 -94112.705 245395.88 362.21189 -115.24322 -248.1468 977.94078 0.42964914 -1.2303895 309 16320 0 -0.29468885 -94112.719 0 -94112.719 245395.81 291.16577 -88.057366 -203.99247 948.45986 0.40282629 -0.67325366 310 16320 0 -0.2762968 -94112.732 0 -94112.732 245395.76 233.63732 -66.795969 -167.67024 917.16371 0.24449566 -0.42535837 311 16320 0 -0.250765 -94112.743 0 -94112.743 245395.7 187.295 -50.211382 -137.83591 884.36251 0.2373344 -0.22240684 312 16320 0 -0.23957045 -94112.753 0 -94112.753 245395.65 150.12384 -37.387717 -113.45483 850.31547 0.14331963 -0.10493021 313 16320 0 -0.2277086 -94112.763 0 -94112.763 245395.61 120.4765 -27.549201 -93.610429 815.23909 0.14457137 0.010910195 314 16320 0 -0.21840736 -94112.771 0 -94112.771 245395.56 96.965285 -20.080026 -77.540481 779.31578 0.075521335 0.071915394 315 16320 0 -0.20777144 -94112.779 0 -94112.779 245395.52 78.432007 -14.472223 -64.583099 742.69869 0.092262751 0.14137868 316 16320 0 -0.19708233 -94112.787 0 -94112.787 245395.48 63.906187 -10.317288 -54.180146 705.51734 0.027007394 0.16164059 317 16320 0 -0.18503601 -94112.794 0 -94112.794 245395.44 52.575299 -7.2819084 -45.848499 667.88014 0.072164838 0.20767036 318 16320 0 -0.17272626 -94112.801 0 -94112.801 245395.4 43.765429 -5.0998154 -39.183792 629.87865 -0.020847248 0.19052427 319 16320 0 -0.1594186 -94112.807 0 -94112.807 245395.36 36.913681 -3.5565943 -33.835343 591.58836 0.097750072 0.2424155 320 16320 0 -0.14636558 -94112.813 0 -94112.813 245395.33 31.56565 -2.4846908 -29.520056 553.07308 -0.12257155 0.1614559 321 16320 0 -0.13245833 -94112.819 0 -94112.819 245395.29 27.337376 -1.7511858 -25.983565 514.38293 0.27747114 0.30508905 322 16320 0 -0.11992801 -94112.824 0 -94112.824 245395.26 23.948794 -1.2575993 -23.050978 475.5625 -0.57373784 -0.019433404 323 16320 0 -0.1052438 -94112.829 0 -94112.829 245395.22 21.118322 -0.92409532 -20.509958 436.63899 1.4181404 0.70811232 324 16320 0 -0.096404725 -94112.833 0 -94112.833 245395.19 18.774463 -0.70462011 -18.359057 397.65318 -3.8624964 -1.2657798 325 16320 0 -0.07316341 -94112.837 0 -94112.837 245395.16 16.463525 -0.5356147 -16.1474 358.58423 11.99414 4.6073476 326 16320 0 -0.09059743 -94112.84 0 -94112.84 245395.13 15.108869 -0.45374578 -14.926916 319.58211 -42.528602 -15.661307 327 16320 0 -0.016724962 -94112.843 0 -94112.843 245395.1 12.003178 -0.26829304 -11.78506 280.33411 63.339167 23.660073 328 16320 0 -0.026952674 -94112.846 0 -94112.846 245395.07 10.292054 -0.20034223 -10.17257 241.22416 47.529124 17.76697 329 16320 0 -0.065464301 -94112.847 0 -94112.847 245395.07 10.685096 -0.25335374 -10.628135 233.3681 -17.542733 -6.4243392 330 16320 0 -0.002796576 -94112.849 0 -94112.849 245395.03 8.8216293 -0.16696048 -8.6630586 194.17502 0.29119657 0.20413626 331 16320 0 -0.22374507 -94112.851 0 -94112.851 245395.03 6.8414318 -0.33967312 -7.1729939 155.00686 -2.151907 -0.7664397 332 16320 0 1.4245853 -94112.852 0 -94112.852 245394.86 6.4365384 1.3523752 -3.5151576 115.79379 20.480524 7.7985404 333 16320 0 -0.63382759 -94112.852 0 -94112.852 245395.03 4.3732764 -0.70538613 -5.569373 106.04249 -16.820189 -6.184967 334 16320 0 -2.772015 -94112.853 0 -94112.853 245395.19 0.3554723 -2.8078639 -5.8636534 66.829556 -9.0186296 -3.6102729 335 16320 0 0.5794345 -94112.853 0 -94112.853 245394.9 3.4366002 0.54846479 -2.2467615 64.362522 4.7412993 1.7112452 336 16320 0 5.0899942 -94112.854 0 -94112.854 245394.5 6.5959855 5.0686291 3.6053678 25.182018 -29.851907 -9.6942639 337 16320 0 2.6967912 -94112.854 0 -94112.854 245394.69 3.1164543 2.6831318 2.2907874 5.5413498 -13.082609 -3.4654257 338 16320 0 1.3616317 -94112.854 0 -94112.854 245394.8 1.6794433 1.3484609 1.0569908 5.4503247 -5.0384428 -0.86760166 339 16320 0 0.4863006 -94112.854 0 -94112.854 245394.88 0.7492512 0.47411087 0.23553974 5.3421121 -1.0482107 0.24845572 340 16320 0 -0.26593769 -94112.854 0 -94112.854 245394.94 -0.041445651 -0.27574518 -0.48062224 5.095089 0.87673993 0.40353207 341 16320 0 -1.6443296 -94112.854 0 -94112.854 245395.06 -1.5571892 -1.6309472 -1.7448523 2.6725569 0.87156598 -2.6091075 342 16320 0 2.2185115 -94112.854 0 -94112.854 245394.73 2.2295907 2.2489405 2.1770033 0.20263314 -1.5535939 -1.015586 343 16320 0 1.4923278 -94112.854 0 -94112.854 245394.79 1.4682775 1.5217015 1.4870045 -0.420293 -0.64173004 0.13052594 344 16320 0 0.55105924 -94112.854 0 -94112.854 245394.87 0.52222232 0.57642347 0.55453193 -0.41246691 -0.15939941 0.17590334 345 16320 0 -0.14857987 -94112.854 0 -94112.854 245394.93 -0.17742526 -0.12951989 -0.13879447 -0.39588687 0.062328648 0.087057746 346 16320 0 0.11074861 -94112.854 0 -94112.854 245394.91 0.11421733 0.087274145 0.13075435 -0.24651081 -0.38478765 -0.71812198 347 16320 0 0.69973022 -94112.854 0 -94112.854 245394.86 0.80533987 0.52058199 0.77326879 0.37835883 0.1004239 -1.7527938 348 16320 0 -0.80612484 -94112.854 0 -94112.854 245394.98 -0.54611125 -1.1839282 -0.68833505 1.5869381 1.3559595 0.17114349 349 16320 0 -0.40607009 -94112.854 0 -94112.854 245394.95 -0.086797888 -0.78969873 -0.34171366 2.1925164 -0.50850198 0.588521 350 16320 0 1.9962623 -94112.854 0 -94112.854 245394.75 2.1871186 1.9127694 1.8888988 2.8157077 -0.79851878 0.15459066 351 16320 0 -0.044989434 -94112.854 0 -94112.854 245394.92 -0.0045319413 0.12893002 -0.25936638 3.1295078 0.83514074 0.0049982015 352 16320 0 -5.1927325 -94112.854 0 -94112.854 245395.36 -5.4088163 -4.5198804 -5.6495009 3.4116698 -0.68648358 -1.5570079 353 16320 0 -7.9717109 -94112.854 0 -94112.854 245395.6 -8.9056211 -5.9300774 -9.0794341 4.0675183 -3.0295771 -3.6879047 354 16320 0 8.0705844 -94112.854 0 -94112.854 245394.23 6.0111277 12.095529 6.1050965 5.113531 3.1530133 -0.042944747 355 16320 0 20.680872 -94112.854 0 -94112.854 245393.16 16.172815 29.429913 16.43989 10.156348 -0.47304186 15.879839 356 16320 0 -29.486424 -94112.854 0 -94112.854 245397.44 -36.287699 -16.205389 -35.966186 20.476414 -12.823332 15.161081 357 16320 0 -27.510559 -94112.854 0 -94112.854 245397.28 -34.563803 -13.82316 -34.144714 31.032891 0.96505995 2.242905 358 16320 0 -6.0171528 -94112.854 0 -94112.854 245395.45 -11.923493 5.7592112 -11.887177 30.296107 -0.13022436 1.0404998 359 16320 0 26.122814 -94112.854 0 -94112.854 245392.7 26.8369 26.561573 24.96997 25.248018 0.13876636 -2.0438088 360 16320 0 12.073925 -94112.854 0 -94112.854 245393.89 23.505379 -5.9757792 18.692177 15.096865 0.67720883 -4.031651 361 16320 0 -15.661961 -94112.854 0 -94112.854 245396.26 -8.6181728 -26.262198 -12.105511 14.079263 -0.23367546 1.1803273 362 16320 0 -10.643284 -94112.854 0 -94112.854 245395.83 -8.8106249 -12.424328 -10.694898 12.693276 -0.65081044 4.0495526 363 16320 0 0.91395201 -94112.854 0 -94112.854 245394.84 2.4853397 -0.51118033 0.76769666 12.324694 -0.25566478 1.5556281 364 16320 0 -5.1048897 -94112.854 0 -94112.854 245395.36 -4.8312477 -4.8540541 -5.6293674 9.9811826 0.70271328 -4.2808901 365 16320 0 2.8636269 -94112.854 0 -94112.854 245394.67 1.1941674 5.6175905 1.7791228 5.1761699 0.85880382 -5.0984565 366 16320 0 -0.64136839 -94112.854 0 -94112.854 245394.97 -2.095583 1.7202833 -1.5488055 3.8865283 0.0050164021 -0.14232636 367 16320 0 2.6922189 -94112.854 0 -94112.854 245394.69 2.692213 2.8380765 2.5463673 3.2076647 0.052393303 0.32664078 368 16320 0 -0.91573677 -94112.854 0 -94112.854 245394.99 0.084441826 -2.2914903 -0.54016184 2.5453201 -0.12977776 0.1727649 369 16320 0 -0.080895908 -94112.854 0 -94112.854 245394.92 1.2430822 -1.9172214 0.43145153 1.3009803 0.46155327 -0.45370169 370 16320 0 0.49956415 -94112.854 0 -94112.854 245394.87 1.31728 -0.54670938 0.72812184 0.70122257 -0.81128057 -0.2209146 371 16320 0 0.096330044 -94112.854 0 -94112.854 245394.91 0.16091657 0.14459819 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-0.52985601 -0.090299453 -0.8912909 -0.38913225 -0.16852767 0.65949819 380 16320 0 -0.095013374 -94112.854 0 -94112.854 245394.92 -0.27332211 0.53183118 -0.54354919 -0.36880222 -0.25846747 -0.79152145 381 16320 0 0.58605419 -94112.854 0 -94112.854 245394.87 0.31853737 1.1530944 0.28653078 -0.31949849 0.66297335 -0.95483327 382 16320 0 -0.19785599 -94112.854 0 -94112.854 245394.93 -0.56582041 -0.996269 0.96852143 0.057481278 0.43898393 1.858449 383 16320 0 -0.28992603 -94112.854 0 -94112.854 245394.94 -0.4958271 -2.3150213 1.9410703 0.54735973 -3.7842359 -0.62122362 384 16320 0 -0.1607518 -94112.854 0 -94112.854 245394.93 -0.12880309 -3.8527947 3.4993424 1.3040847 -6.2504969 -3.4648134 385 16320 0 0.35208395 -94112.854 0 -94112.854 245394.89 0.71973446 -5.8405351 6.1770524 2.7297924 0.39885566 -4.0553402 386 16320 0 -0.43787642 -94112.854 0 -94112.854 245394.95 -0.23186571 -4.2782865 3.196523 2.5556849 1.6144918 1.9151382 387 16320 0 0.12322384 -94112.854 0 -94112.854 245394.91 0.20294889 -1.3816229 1.5483455 2.2556687 -2.2331894 1.2067768 388 16320 0 0.76371186 -94112.854 0 -94112.854 245394.85 0.51226252 4.0175039 -2.2386309 1.5198399 -1.9699354 -0.55088928 389 16320 0 0.20240031 -94112.854 0 -94112.854 245394.9 -0.034422827 3.3707985 -2.7291748 1.4483521 0.015813897 -0.046057219 390 16320 0 -0.61488294 -94112.854 0 -94112.854 245394.97 -0.55414737 0.26250162 -1.5530031 1.4072299 -0.033715366 0.05243576 391 16320 0 0.71878327 -94112.854 0 -94112.854 245394.86 0.79252805 1.2528666 0.11095514 1.3420025 0.044952728 0.0031843608 392 16320 0 -0.71705094 -94112.854 0 -94112.854 245394.98 -0.62179504 -1.0810142 -0.44834361 1.1023766 -0.094608805 -0.12371226 393 16320 0 0.14898641 -94112.854 0 -94112.854 245394.9 0.22588082 -0.68102932 0.90210773 0.83412208 0.14333484 0.047865548 394 16320 0 0.49906732 -94112.854 0 -94112.854 245394.87 0.46809116 -0.081761452 1.1108722 0.21578839 -0.63207627 -0.096988935 395 16320 0 0.089115972 -94112.854 0 -94112.854 245394.91 -0.058928868 -0.088231753 0.41450854 -0.41715544 -0.21988771 0.078296297 396 16320 0 0.0071989224 -94112.854 0 -94112.854 245394.92 -0.12524754 -0.1405561 0.28740041 -0.41052568 0.017817959 0.082850262 397 16320 0 -0.052715198 -94112.854 0 -94112.854 245394.92 -0.082322257 -0.044669256 -0.03115408 -0.36538464 -0.092463374 -0.2188131 398 16320 0 0.028577195 -94112.854 0 -94112.854 245394.91 0.075546098 0.14384022 -0.13365473 -0.31084068 0.14693326 -0.067749175 399 16320 0 0.021742333 -94112.854 0 -94112.854 245394.91 0.15203157 0.20176371 -0.28856828 -0.17785722 -0.25500399 0.1786967 400 16320 0 -0.046075122 -94112.854 0 -94112.854 245394.92 0.18310844 0.17551383 -0.49684763 0.10801174 -0.29062418 0.52849588 401 16320 0 0.0013648282 -94112.854 0 -94112.854 245394.92 0.23430358 0.16335071 -0.39355981 0.4242046 0.42852917 0.24443229 402 16320 0 0.025661329 -94112.854 0 -94112.854 245394.91 0.22745545 0.12003362 -0.27050509 0.59363789 0.18039193 -0.20868943 403 16320 0 -0.0032154205 -94112.854 0 -94112.854 245394.92 0.16962188 0.071750356 -0.25101849 0.57876974 -0.040063474 -0.11460947 404 16320 0 0.0062297732 -94112.854 0 -94112.854 245394.92 0.07254849 0.02067113 -0.0745303 0.5210295 0.18804317 0.23343828 405 16320 0 0.0062297732 -94112.854 0 -94112.854 245394.92 0.07254849 0.02067113 -0.0745303 0.5210295 0.18804317 0.23343828 Loop time of 24.4416 on 2 procs for 105 steps with 16320 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 = -94112.479632408 -94112.8543094896 -94112.8543094896 Force two-norm initial, final = 484.53168 0.17594964 Force max component initial, final = 402.94808 0.12001476 Final line search alpha, max atom move = 2.3531001e-07 2.8240674e-08 Iterations, force evaluations = 105 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.491 | 23.506 | 23.521 | 0.3 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.67927 | 0.69581 | 0.71234 | 2.0 | 2.85 Output | 0.013728 | 0.014758 | 0.015788 | 0.8 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.225 | | | 0.92 Nlocal: 8160 ave 8170 max 8150 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 8887 ave 8898 max 8876 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: 635920 ave 636660 max 635180 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1271840 Ave neighs/atom = 77.931373 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:01:23