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 (76.777029 115.34647 22.156381) with tilt (0 -0.40046931 0) 1 by 2 by 1 MPI processor grid reading atoms ... 13056 atoms reading velocities ... 13056 velocities read_data CPU = 0.046 seconds Changing box ... triclinic box = (0 0 0) to (76.777029 115.34647 22.156381) with tilt (0 -0.40046931 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_793141037706_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 20 29 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 11.91 | 11.91 | 11.91 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 13056 0 1593.766 -75284.012 0 -75284.012 196216.01 2657.3146 1125.7381 998.24543 1046.056 -94.318286 -112.88907 1 13056 0 1587.5601 -75286.502 0 -75286.502 196216.01 2696.3808 1131.6228 934.67667 1098.7848 -125.13605 -162.6942 2 13056 0 1590.6222 -75287.744 0 -75287.744 196216.01 2697.4595 1151.9898 922.41739 1099.1287 -128.4175 -179.15459 3 13056 0 1596.3059 -75288.285 0 -75288.285 196216.01 2700.9331 1164.1627 923.82194 1097.9539 -140.29413 -183.73264 4 13056 0 1599.2324 -75288.673 0 -75288.673 196216.01 2714.8721 1174.866 907.959 1106.0001 -146.47018 -184.49716 5 13056 0 1602.2663 -75288.863 0 -75288.863 196216.01 2727.4645 1182.557 896.77735 1113.8753 -150.06114 -187.80867 6 13056 0 1596.4347 -75288.954 0 -75288.954 196216.01 2720.3232 1173.739 895.24188 1111.3697 -152.24951 -195.54987 7 13056 0 1590.3792 -75289.036 0 -75289.036 196216.01 2714.9792 1166.6836 889.47482 1111.68 -152.28248 -201.36731 8 13056 0 1588.5338 -75289.099 0 -75289.099 196216.01 2714.5555 1166.9131 884.13297 1113.3321 -156.10457 -200.64129 9 13056 0 1584.594 -75289.193 0 -75289.193 196216.01 2709.4431 1163.7822 880.55672 1110.9546 -164.17904 -202.19415 10 13056 0 1583.8614 -75289.244 0 -75289.244 196216.01 2709.3134 1162.5643 879.70635 1110.411 -163.80135 -204.54219 11 13056 0 1584.3449 -75289.269 0 -75289.269 196216.01 2712.4977 1163.4249 877.11208 1112.4557 -160.5759 -206.55096 12 13056 0 1582.9151 -75289.291 0 -75289.291 196216.01 2711.0295 1160.6913 877.02469 1111.4345 -159.88468 -210.21282 13 13056 0 1578.4715 -75289.351 0 -75289.351 196216.01 2702.702 1155.6802 877.03225 1108.1129 -165.18571 -208.75926 14 13056 0 1575.2252 -75289.393 0 -75289.393 196216.01 2699.4561 1151.7524 874.46711 1107.7081 -166.46174 -208.45136 15 13056 0 1571.1871 -75289.444 0 -75289.444 196216.01 2693.6824 1147.8252 872.05361 1105.974 -167.40247 -209.35554 16 13056 0 1567.7435 -75289.487 0 -75289.487 196216.01 2687.7572 1143.5997 871.87363 1102.4485 -166.99133 -212.71865 17 13056 0 1564.0859 -75289.512 0 -75289.512 196216.01 2684.2373 1138.4512 869.56924 1100.2367 -167.53173 -215.88344 18 13056 0 1562.0066 -75289.524 0 -75289.524 196216.01 2682.3803 1136.3919 867.24744 1100.1016 -167.98077 -217.51805 19 13056 0 1562.7417 -75289.541 0 -75289.541 196216.01 2684.3907 1138.2102 865.62408 1102.5179 -168.143 -216.04892 20 13056 0 1562.9366 -75289.55 0 -75289.55 196216.01 2685.4103 1138.5415 864.85806 1103.2147 -168.45922 -214.93027 21 13056 0 1562.039 -75289.558 0 -75289.558 196216.01 2683.937 1137.5035 864.6765 1102.3046 -168.49988 -215.23266 22 13056 0 1561.2266 -75289.562 0 -75289.562 196216.01 2682.9754 1136.4388 864.26554 1101.9138 -168.27852 -215.71729 23 13056 0 1559.024 -75289.574 0 -75289.574 196216.01 2681.5581 1133.0977 862.41617 1101.3565 -167.52714 -216.55033 24 13056 0 1554.4804 -75289.612 0 -75289.612 196216.01 2679.2105 1127.7979 856.43275 1103.0038 -165.86954 -216.24643 25 13056 0 1552.7947 -75289.636 0 -75289.636 196216.01 2677.8164 1125.434 855.13372 1103.1517 -165.7792 -215.23885 26 13056 0 1552.6275 -75289.647 0 -75289.647 196216.01 2676.1223 1125.726 856.03407 1102.9509 -166.73966 -213.32885 27 13056 0 1552.4633 -75289.653 0 -75289.653 196216.01 2675.5646 1125.5214 856.30397 1102.9342 -166.76106 -212.86324 28 13056 0 1551.6001 -75289.661 0 -75289.661 196216.01 2674.9945 1124.1907 855.61503 1102.6037 -166.29276 -213.50926 29 13056 0 1550.6331 -75289.666 0 -75289.666 196216.01 2673.9921 1122.9575 854.9497 1102.0783 -165.91874 -214.64591 30 13056 0 1548.7805 -75289.673 0 -75289.673 196216.01 2672.2063 1120.4773 853.65793 1101.1003 -165.89569 -216.33522 31 13056 0 1547.5533 -75289.686 0 -75289.686 196216.01 2670.7727 1119.0402 852.84696 1100.7729 -166.41732 -216.55391 32 13056 0 1547.5156 -75289.695 0 -75289.695 196216.01 2669.9597 1119.5887 852.99839 1100.9411 -167.11975 -215.64542 33 13056 0 1547.4818 -75289.699 0 -75289.699 196216.01 2669.896 1119.7305 852.81877 1101.1389 -167.59793 -214.99873 34 13056 0 1547.2932 -75289.702 0 -75289.702 196216.01 2670.0018 1119.4463 852.43146 1101.177 -167.57024 -215.01657 35 13056 0 1546.8116 -75289.705 0 -75289.705 196216.01 2669.9175 1118.8155 851.70171 1101.0364 -167.17307 -215.73617 36 13056 0 1546.0312 -75289.709 0 -75289.709 196216.01 2669.0107 1117.8437 851.23918 1100.5375 -167.43745 -216.1971 37 13056 0 1544.4255 -75289.718 0 -75289.718 196216.01 2668.3816 1116.1121 848.78287 1100.5647 -167.68707 -217.1008 38 13056 0 1543.8872 -75289.726 0 -75289.726 196216.01 2668.5369 1115.8795 847.2452 1101.3332 -167.69528 -216.75204 39 13056 0 1543.4669 -75289.731 0 -75289.731 196216.01 2667.096 1115.6329 847.67176 1100.9163 -168.02219 -216.14 40 13056 0 1542.8105 -75289.739 0 -75289.739 196216.01 2665.8603 1114.7236 847.8475 1100.5042 -167.94995 -215.86771 41 13056 0 1541.5671 -75289.75 0 -75289.75 196216.01 2665.1013 1113.2387 846.36109 1100.7041 -167.61659 -215.34812 42 13056 0 1539.6842 -75289.761 0 -75289.761 196216.01 2663.5291 1110.6428 844.88072 1100.1029 -166.86674 -216.29413 43 13056 0 1537.4473 -75289.77 0 -75289.77 196216.01 2661.5696 1107.3823 843.38987 1099.1663 -166.69903 -217.25299 44 13056 0 1534.6893 -75289.784 0 -75289.784 196216.01 2658.2603 1104.4143 841.39328 1098.2848 -166.74821 -218.00741 45 13056 0 1531.6927 -75289.808 0 -75289.808 196216.01 2655.068 1101.5135 838.49663 1098.0133 -166.73858 -217.20851 46 13056 0 1529.8299 -75289.824 0 -75289.824 196216.01 2653.9219 1099.4586 836.10921 1098.339 -167.09007 -216.12915 47 13056 0 1528.8802 -75289.832 0 -75289.832 196216.01 2652.8534 1098.5534 835.23393 1097.9787 -166.93876 -217.04157 48 13056 0 1527.4646 -75289.84 0 -75289.84 196216.01 2651.2741 1096.9631 834.15671 1096.9688 -167.02968 -218.00815 49 13056 0 1526.5661 -75289.849 0 -75289.849 196216.01 2650.8073 1095.8293 833.06182 1096.8354 -167.30832 -217.84285 50 13056 0 1526.4439 -75289.851 0 -75289.851 196216.01 2651.2361 1095.9886 832.10684 1097.4438 -167.45581 -217.79564 51 13056 0 1526.4674 -75289.853 0 -75289.853 196216.01 2651.179 1096.1634 832.05987 1097.6339 -167.60436 -217.83329 52 13056 0 1526.3148 -75289.854 0 -75289.854 196216.01 2650.7914 1095.9732 832.1797 1097.3672 -167.84656 -217.93868 53 13056 0 1526.0387 -75289.856 0 -75289.856 196216.01 2651.0115 1095.8129 831.29163 1097.5548 -167.89104 -218.03709 54 13056 0 1525.778 -75289.858 0 -75289.858 196216.01 2651.4952 1095.7284 830.11027 1098.0228 -167.9359 -218.02763 55 13056 0 1524.985 -75289.861 0 -75289.861 196216.01 2651.3723 1094.8091 828.77359 1098.0183 -167.94055 -218.37626 56 13056 0 1524.2153 -75289.865 0 -75289.865 196216.01 2650.6104 1093.8506 828.18499 1097.699 -168.05396 -218.56924 57 13056 0 1524.1754 -75289.866 0 -75289.866 196216.01 2650.4415 1093.9233 828.16152 1097.7696 -168.15109 -218.42459 58 13056 0 1523.8496 -75289.869 0 -75289.869 196216.01 2649.3953 1093.3828 828.77067 1097.3541 -168.01582 -218.36393 59 13056 0 1523.1676 -75289.872 0 -75289.872 196216.01 2647.9292 1092.3169 829.25679 1097.0993 -167.94455 -217.52704 60 13056 0 1522.746 -75289.873 0 -75289.873 196216.01 2647.7323 1091.6424 828.86329 1097.1786 -167.46981 -217.45452 61 13056 0 1522.3941 -75289.875 0 -75289.875 196216.01 2647.8607 1090.9965 828.32507 1096.7745 -167.16637 -217.9088 62 13056 0 1522.2734 -75289.877 0 -75289.877 196216.01 2648.0698 1090.9459 827.80455 1096.8408 -167.22458 -217.95441 63 13056 0 1522.233 -75289.878 0 -75289.878 196216.01 2648.2487 1091.3854 827.06497 1097.2862 -167.56238 -218.11704 64 13056 0 1522.0513 -75289.88 0 -75289.88 196216.01 2648.3071 1091.5282 826.31858 1097.5339 -168.15448 -218.05808 65 13056 0 1521.8197 -75289.881 0 -75289.881 196216.01 2648.2741 1091.0306 826.15451 1097.3163 -168.05852 -218.13002 66 13056 0 1521.685 -75289.882 0 -75289.882 196216.01 2648.2975 1090.7648 825.99265 1097.2531 -167.84528 -218.30677 67 13056 0 1521.4973 -75289.882 0 -75289.882 196216.01 2648.1013 1090.4577 825.93288 1097.1282 -167.792 -218.26648 68 13056 0 1520.8279 -75289.884 0 -75289.884 196216.01 2647.2431 1089.3745 825.86622 1096.6945 -167.31891 -218.56563 69 13056 0 1518.9944 -75289.889 0 -75289.889 196216.01 2645.0019 1086.492 825.4894 1095.7748 -166.70239 -218.47297 70 13056 0 1518.664 -75289.892 0 -75289.892 196216.01 2644.8734 1086.1185 825.00013 1095.9744 -167.01536 -217.94652 71 13056 0 1518.239 -75289.896 0 -75289.896 196216.01 2645.0657 1085.8932 823.75807 1096.5637 -167.32972 -217.66807 72 13056 0 1517.8773 -75289.899 0 -75289.899 196216.01 2644.801 1085.5779 823.25298 1096.4415 -167.36042 -217.9536 73 13056 0 1517.6805 -75289.901 0 -75289.901 196216.01 2644.7787 1085.4342 822.82865 1096.3624 -167.43867 -218.02516 74 13056 0 1517.4999 -75289.902 0 -75289.902 196216.01 2645.0495 1085.2809 822.16936 1096.3355 -167.2283 -218.46173 75 13056 0 1517.298 -75289.903 0 -75289.903 196216.01 2645.3072 1085.0954 821.49143 1096.2917 -167.25774 -218.68162 76 13056 0 1517.2525 -75289.904 0 -75289.904 196216.01 2645.2066 1085.0912 821.45975 1096.3366 -167.49839 -218.48039 77 13056 0 1517.2391 -75289.904 0 -75289.904 196216.01 2645.1445 1085.1663 821.40641 1096.462 -167.57278 -218.44494 78 13056 0 1517.1694 -75289.905 0 -75289.905 196216.01 2645.0967 1085.136 821.27562 1096.5293 -167.61562 -218.40057 79 13056 0 1515.04 -75289.911 0 -75289.911 196216.01 2642.8907 1082.5773 819.65185 1096.0055 -167.94479 -218.79471 80 13056 0 1513.6555 -75289.916 0 -75289.916 196216.01 2642.6902 1080.7154 817.56095 1096.0828 -167.95259 -218.74012 81 13056 0 1511.2429 -75289.923 0 -75289.923 196216.01 2642.4245 1077.4052 813.89886 1095.7926 -167.36584 -219.25218 82 13056 0 1508.0096 -75289.934 0 -75289.934 196216.01 2640.3614 1073.461 810.20628 1094.7496 -167.34091 -219.70387 83 13056 0 1503.424 -75289.948 0 -75289.948 196216.01 2637.1535 1068.5128 804.6058 1094.1003 -168.00232 -219.88692 84 13056 0 1500.8743 -75289.959 0 -75289.959 196216.01 2635.8678 1065.6136 801.14147 1094.3467 -167.84022 -220.14663 85 13056 0 1500.2196 -75289.963 0 -75289.963 196216.01 2635.8277 1064.617 800.21403 1094.5453 -167.7929 -219.88589 86 13056 0 1500.1021 -75289.964 0 -75289.964 196216.01 2635.7257 1064.4211 800.15959 1094.5799 -167.69561 -219.94364 87 13056 0 1499.7126 -75289.965 0 -75289.965 196216.01 2634.7186 1063.8695 800.54963 1094.2789 -167.64573 -219.80669 88 13056 0 1499.4233 -75289.965 0 -75289.965 196216.01 2634.0978 1063.4081 800.76408 1094.1643 -167.34827 -219.83112 89 13056 0 1499.4999 -75289.966 0 -75289.966 196216.01 2634.4206 1063.449 800.63022 1094.3149 -167.27721 -219.72724 90 13056 0 1499.566 -75289.966 0 -75289.966 196216.01 2634.6028 1063.48 800.61528 1094.3018 -167.29143 -219.5862 91 13056 0 1499.6231 -75289.966 0 -75289.966 196216.01 2634.8242 1063.5406 800.50446 1094.3632 -167.25149 -219.55994 92 13056 0 1499.5675 -75289.966 0 -75289.966 196216.01 2634.8099 1063.5269 800.3656 1094.4108 -167.28078 -219.60128 93 13056 0 1499.3784 -75289.966 0 -75289.966 196216.01 2634.6166 1063.3061 800.21261 1094.3369 -167.31193 -219.73839 94 13056 0 1499.2571 -75289.966 0 -75289.966 196216.01 2634.613 1063.009 800.14938 1094.2671 -167.30622 -219.72472 95 13056 0 1499.1834 -75289.967 0 -75289.967 196216.01 2634.9012 1062.7818 799.86708 1094.3948 -167.27454 -219.57521 96 13056 0 1499.0576 -75289.967 0 -75289.967 196216.01 2634.8265 1062.7042 799.64227 1094.3992 -167.26836 -219.52391 97 13056 0 1498.6896 -75289.968 0 -75289.968 196216.01 2634.4149 1062.2031 799.45089 1094.1133 -167.32424 -219.56658 98 13056 0 1498.1426 -75289.969 0 -75289.969 196216.01 2634.4892 1061.163 798.77566 1094.0703 -167.27485 -219.66697 99 13056 0 1497.5254 -75289.97 0 -75289.97 196216.01 2635.1318 1059.9426 797.50167 1094.4233 -167.16559 -219.64277 100 13056 0 1496.7389 -75289.972 0 -75289.972 196216.01 2634.9837 1058.6718 796.56127 1094.3706 -167.24846 -219.65679 101 13056 0 1496.2245 -75289.974 0 -75289.974 196216.01 2634.4438 1058.0236 796.20593 1094.1658 -167.33613 -219.73559 102 13056 0 1496.2458 -75289.974 0 -75289.974 196216.01 2634.5366 1058.0673 796.13349 1094.2038 -167.30745 -219.66781 103 13056 0 1496.2408 -75289.974 0 -75289.974 196216.01 2634.5642 1058.0219 796.13624 1094.1361 -167.25364 -219.61764 104 13056 0 1496.2579 -75289.974 0 -75289.974 196216.01 2634.6929 1058.0425 796.03839 1094.1466 -167.22846 -219.49746 105 13056 0 1496.1649 -75289.974 0 -75289.974 196216.01 2634.8436 1057.867 795.78405 1094.1313 -167.14673 -219.50384 106 13056 0 1495.7876 -75289.975 0 -75289.975 196216.01 2634.8744 1057.2553 795.23309 1093.9922 -167.19716 -219.41389 107 13056 0 1495.4809 -75289.975 0 -75289.975 196216.01 2634.708 1056.9183 794.81624 1094.0778 -167.30109 -219.45147 108 13056 0 1495.2023 -75289.975 0 -75289.975 196216.01 2634.6007 1056.5563 794.44975 1094.1584 -167.3221 -219.56639 109 13056 0 1495.1375 -75289.976 0 -75289.976 196216.01 2634.5775 1056.4405 794.39443 1094.1437 -167.318 -219.55298 110 13056 0 1495.1752 -75289.976 0 -75289.976 196216.01 2634.5794 1056.4979 794.44837 1094.1355 -167.29612 -219.49743 111 13056 0 1495.1871 -75289.976 0 -75289.976 196216.01 2634.6326 1056.4382 794.49053 1094.1288 -167.21803 -219.46876 112 13056 0 1495.0947 -75289.976 0 -75289.976 196216.01 2634.5595 1056.3487 794.37585 1094.2022 -167.20853 -219.43142 113 13056 0 1495.0354 -75289.976 0 -75289.976 196216.01 2634.532 1056.2883 794.28579 1094.2593 -167.20141 -219.48182 114 13056 0 1494.9625 -75289.976 0 -75289.976 196216.01 2634.4611 1056.1619 794.26444 1094.2319 -167.25377 -219.49956 115 13056 0 1494.8717 -75289.976 0 -75289.976 196216.01 2634.3263 1056.0854 794.20348 1094.2067 -167.25699 -219.57925 116 13056 0 1494.798 -75289.976 0 -75289.976 196216.01 2634.2578 1055.9908 794.14549 1094.1748 -167.27716 -219.58134 117 13056 0 1494.8082 -75289.977 0 -75289.977 196216.01 2634.3136 1055.9589 794.15226 1094.1515 -167.26814 -219.51817 118 13056 0 1494.8376 -75289.977 0 -75289.977 196216.01 2634.38 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782.9682 1094.4354 -167.13438 -219.46059 255 13056 0 1486.7139 -75289.984 0 -75289.984 196216.01 2632.2973 1044.8762 782.96817 1094.435 -167.13412 -219.46102 256 13056 0 1486.7125 -75289.984 0 -75289.984 196216.01 2632.2959 1044.8742 782.96733 1094.4339 -167.13528 -219.46003 257 13056 0 1486.7108 -75289.984 0 -75289.984 196216.01 2632.2952 1044.8723 782.96502 1094.4338 -167.13535 -219.45985 258 13056 0 1486.7101 -75289.984 0 -75289.984 196216.01 2632.295 1044.8715 782.96371 1094.4339 -167.13461 -219.45978 259 13056 0 1486.7093 -75289.984 0 -75289.984 196216.01 2632.295 1044.8707 782.9622 1094.4345 -167.13216 -219.46172 260 13056 0 1486.7068 -75289.984 0 -75289.984 196216.01 2632.2951 1044.8675 782.95788 1094.4356 -167.13027 -219.46247 261 13056 0 1486.7041 -75289.984 0 -75289.984 196216.01 2632.2947 1044.8638 782.95377 1094.436 -167.13188 -219.46061 262 13056 0 1486.7003 -75289.984 0 -75289.984 196216.01 2632.2937 1044.8585 782.94873 1094.4362 -167.13362 -219.46083 263 13056 0 1486.6984 -75289.984 0 -75289.984 196216.01 2632.2928 1044.8559 782.94664 1094.436 -167.13507 -219.46002 264 13056 0 1486.6984 -75289.984 0 -75289.984 196216.01 2632.2924 1044.8558 782.94687 1094.4357 -167.13511 -219.45962 265 13056 0 1486.698 -75289.984 0 -75289.984 196216.01 2632.2917 1044.8555 782.94683 1094.4353 -167.13326 -219.46097 266 13056 0 1486.6972 -75289.984 0 -75289.984 196216.01 2632.2914 1044.8547 782.94553 1094.4355 -167.13273 -219.46129 267 13056 0 1486.6952 -75289.984 0 -75289.984 196216.01 2632.2911 1044.8517 782.94275 1094.4352 -167.13386 -219.46132 268 13056 0 1486.6932 -75289.984 0 -75289.984 196216.01 2632.2906 1044.8488 782.9403 1094.4349 -167.13603 -219.45983 269 13056 0 1486.6931 -75289.984 0 -75289.984 196216.01 2632.2905 1044.8488 782.93989 1094.4352 -167.13465 -219.46071 270 13056 0 1486.693 -75289.984 0 -75289.984 196216.01 2632.2909 1044.8489 782.93935 1094.4355 -167.13355 -219.46171 271 13056 0 1486.6926 -75289.984 0 -75289.984 196216.01 2632.2912 1044.8484 782.9383 1094.4361 -167.13438 -219.46075 272 13056 0 1486.6903 -75289.984 0 -75289.984 196216.01 2632.2907 1044.8447 782.93544 1094.4363 -167.1353 -219.45971 273 13056 0 1486.6859 -75289.984 0 -75289.984 196216.01 2632.2892 1044.8383 782.93027 1094.4364 -167.13643 -219.45742 274 13056 0 1486.6733 -75289.984 0 -75289.984 196216.01 2632.2848 1044.823 782.91219 1094.4394 -167.12934 -219.46065 275 13056 0 1486.6681 -75289.984 0 -75289.984 196216.01 2632.2819 1044.8163 782.90618 1094.439 -167.12762 -219.46213 276 13056 0 1486.6633 -75289.984 0 -75289.984 196216.01 2632.2795 1044.8096 782.90073 1094.4377 -167.13119 -219.45964 277 13056 0 1486.6619 -75289.984 0 -75289.984 196216.01 2632.2797 1044.8079 782.89821 1094.4376 -167.13153 -219.46027 278 13056 0 1486.6605 -75289.984 0 -75289.984 196216.01 2632.2812 1044.8061 782.89407 1094.4377 -167.13297 -219.46 279 13056 0 1486.6597 -75289.984 0 -75289.984 196216.01 2632.2818 1044.8051 782.89213 1094.4376 -167.13329 -219.46074 280 13056 0 1486.6594 -75289.984 0 -75289.984 196216.01 2632.2814 1044.8045 782.89222 1094.4373 -167.13303 -219.46188 281 13056 0 1486.6587 -75289.984 0 -75289.984 196216.01 2632.2809 1044.8036 782.89159 1094.4374 -167.134 -219.46119 282 13056 0 1486.6585 -75289.984 0 -75289.984 196216.01 2632.2812 1044.8034 782.89093 1094.4378 -167.13402 -219.46102 283 13056 0 1486.6585 -75289.984 0 -75289.984 196216.01 2632.2812 1044.8034 782.89093 1094.4378 -167.13402 -219.46102 Loop time of 107.433 on 2 procs for 283 steps with 13056 atoms 99.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -75284.0121013082 -75289.9837120537 -75289.9837120537 Force two-norm initial, final = 7.8147899 0.00039366554 Force max component initial, final = 0.75188567 3.2392312e-05 Final line search alpha, max atom move = 0.0625 2.0245195e-06 Iterations, force evaluations = 283 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.07 | 105.36 | 105.65 | 2.9 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6376 | 1.9311 | 2.2246 | 21.1 | 1.80 Output | 0.026342 | 0.029872 | 0.033402 | 2.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1118 | | | 0.10 Nlocal: 6528 ave 6528 max 6528 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 11001 ave 11002 max 11000 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: 913624 ave 913632 max 913616 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1827248 Ave neighs/atom = 139.95466 Neighbor list builds = 0 Dangerous builds = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 20 29 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 283 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) = 12.16 | 12.16 | 12.16 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 283 13056 0 1486.6585 -75289.984 0 -75289.984 196216.01 2632.2812 1044.8034 782.89093 1094.4378 -167.13402 -219.46102 284 13056 0 996.66413 -75290.025 0 -75290.025 196249.26 2079.7362 581.38619 328.86996 1089.5665 -49.776679 -130.26987 285 13056 0 581.2727 -75290.054 0 -75290.054 196277.47 1591.1242 197.4796 -44.785712 1083.8519 -0.89011442 -71.359605 286 13056 0 264.64198 -75290.075 0 -75290.075 196298.98 1186.655 -81.316379 -311.4127 1076.4927 6.8934067 -34.894835 287 13056 0 71.080011 -75290.095 0 -75290.095 196312.1 886.69862 -229.3368 -444.12178 1066.2369 2.1010217 -13.337979 288 13056 0 0.94929988 -75290.115 0 -75290.115 196316.81 691.69429 -246.70379 -442.14261 1051.2534 1.0990813 -2.5607908 289 13056 0 -1.0384897 -75290.135 0 -75290.135 196316.87 557.10996 -193.74888 -366.47655 1029.852 -0.12495513 -0.89013326 290 13056 0 -0.34326499 -75290.151 0 -75290.151 196316.76 449.92155 -149.55889 -301.39245 1005.2331 1.069315 -0.38957497 291 13056 0 -0.39251964 -75290.164 0 -75290.164 196316.71 362.20821 -115.23184 -248.15394 977.95455 -0.89323056 -0.8801958 292 13056 0 -0.29410589 -75290.176 0 -75290.176 196316.65 291.13243 -88.048894 -203.96585 948.47169 2.0627176 0.37574837 293 13056 0 -0.27633199 -75290.185 0 -75290.185 196316.6 233.6611 -66.791287 -167.69881 917.18552 -2.9972147 -1.3589278 294 13056 0 -0.24968245 -75290.194 0 -75290.194 196316.56 187.22481 -50.206799 -137.76706 884.36942 5.7748553 1.9892711 295 13056 0 -0.24057525 -75290.203 0 -75290.203 196316.52 150.23522 -37.38804 -113.56891 850.35162 -10.596901 -3.98151 296 13056 0 -0.22285761 -75290.21 0 -75290.21 196316.49 120.23587 -27.540437 -93.364005 815.22086 21.541789 7.9690456 297 13056 0 -0.2195011 -75290.217 0 -75290.217 196316.45 97.437352 -20.069986 -78.025869 779.42226 -45.38606 -16.747325 298 13056 0 -0.18835907 -75290.223 0 -75290.223 196316.42 76.782603 -14.08169 -63.26599 742.75122 63.809561 23.705936 299 13056 0 -0.21590032 -75290.23 0 -75290.23 196316.38 61.321162 -9.3168939 -52.651969 705.95498 -20.975553 -7.6580912 300 13056 0 -0.17084713 -75290.235 0 -75290.235 196316.35 49.394656 -6.2503285 -43.656869 668.2438 30.222143 11.325364 301 13056 0 -0.17580148 -75290.241 0 -75290.241 196316.32 42.00045 -4.2672966 -38.260558 630.34897 -61.186796 -22.537264 302 13056 0 -0.16762738 -75290.246 0 -75290.246 196316.29 33.844368 -2.6881057 -31.659145 591.92752 34.719324 13.012217 303 13056 0 -0.15106531 -75290.251 0 -75290.251 196316.26 29.156278 -1.6505763 -27.958898 553.51289 -25.466276 -9.305969 304 13056 0 -0.11037753 -75290.255 0 -75290.255 196316.23 24.633562 -1.0718295 -23.892865 514.63519 50.84393 18.993473 305 13056 0 -0.13034234 -75290.259 0 -75290.259 196316.21 22.591298 -0.75245615 -22.229869 475.91777 -43.80758 -16.127899 306 13056 0 -0.11259101 -75290.263 0 -75290.263 196316.18 19.397203 -0.50529156 -19.229685 436.87274 11.651872 4.4473169 307 13056 0 -0.083153937 -75290.266 0 -75290.266 196316.15 18.217273 -0.45539045 -18.011344 397.87054 -38.646361 -14.244354 308 13056 0 -0.041987846 -75290.269 0 -75290.269 196316.13 15.152292 -0.36207412 -14.916182 358.5895 85.873464 31.989871 309 13056 0 -0.051542672 -75290.272 0 -75290.272 196316.1 13.42171 -0.3435205 -13.232817 319.46286 88.107805 32.813784 310 13056 0 -0.10217392 -75290.273 0 -75290.273 196316.1 14.107091 -0.42742234 -13.986191 315.01441 6.7111422 2.5735126 311 13056 0 0.050111605 -75290.275 0 -75290.275 196316.07 13.123201 -0.21995203 -12.752915 275.96686 -47.526755 -17.572751 312 13056 0 6.5588033e-05 -75290.277 0 -75290.277 196316.05 9.8905338 -0.17936197 -9.710975 236.64632 78.452529 29.235713 313 13056 0 -0.06141694 -75290.278 0 -75290.278 196316.04 7.7199854 -0.15060777 -7.7536285 197.46396 107.61412 40.056842 314 13056 0 -0.14409657 -75290.28 0 -75290.28 196316.03 7.9090611 -0.25580058 -8.0855502 177.98248 7.2693431 2.7335233 315 13056 0 0.26494253 -75290.28 0 -75290.28 196315.99 7.9789513 0.15288302 -7.3370067 158.4835 -44.66861 -16.532146 316 13056 0 0.51477197 -75290.282 0 -75290.282 196315.95 5.9403181 0.41308657 -4.8090887 119.24439 -4.0404564 -1.379177 317 13056 0 -2.38485 -75290.282 0 -75290.282 196316.14 1.6851477 -2.442778 -6.3969197 99.587143 38.959587 14.169964 318 13056 0 -4.2604325 -75290.283 0 -75290.283 196316.25 -1.5861179 -4.2553651 -6.9398143 60.410843 8.6572113 2.528976 319 13056 0 -1.7177724 -75290.283 0 -75290.283 196316.08 1.0199447 -1.7160107 -4.4572512 59.331727 -1.423785 -0.84226287 320 13056 0 40.663291 -75290.283 0 -75290.283 196313.17 41.292461 40.586741 40.110671 20.087607 21.35558 14.756043 321 13056 0 30.124547 -75290.283 0 -75290.283 196313.88 30.049842 29.99265 30.331149 0.51474372 -0.51751188 5.3869298 322 13056 0 3.3323885 -75290.283 0 -75290.283 196315.71 3.2436914 3.2006001 3.552874 0.51365335 -0.44778876 0.95420801 323 13056 0 0.16975602 -75290.283 0 -75290.283 196315.92 0.085576284 0.058172084 0.36551968 0.49956955 0.20679072 0.24605903 324 13056 0 0.036736825 -75290.283 0 -75290.283 196315.93 -0.032082327 -0.059176259 0.20146906 0.4858866 -0.13247332 0.0018426877 325 13056 0 -0.35724593 -75290.283 0 -75290.283 196315.96 -0.35793974 -0.35925031 -0.35454775 0.39229023 0.11711228 -0.30062908 326 13056 0 0.69888215 -75290.283 0 -75290.283 196315.88 0.93714893 0.98497141 0.1745261 0.016246475 -0.21107325 0.31528956 327 13056 0 -0.51971077 -75290.283 0 -75290.283 196315.97 0.0007790057 0.091026329 -1.6509376 -0.67619722 0.79090452 0.48319353 328 13056 0 -2.0466469 -75290.283 0 -75290.283 196316.07 -1.0704514 -0.9763635 -4.0931259 -2.0138108 -0.14295186 -0.60933208 329 13056 0 0.27137548 -75290.283 0 -75290.283 196315.91 1.4316922 1.4701517 -2.0877175 -3.2850899 -0.43605941 -0.5690756 330 13056 0 0.39919702 -75290.283 0 -75290.283 196315.9 1.3109266 1.3197541 -1.4330897 -3.3597501 0.80013642 0.42852717 331 13056 0 -0.41068024 -75290.283 0 -75290.283 196315.96 -0.60314342 -0.74699987 0.11810258 -3.1414159 -0.41196386 1.1099161 332 13056 0 -0.073681378 -75290.283 0 -75290.283 196315.94 -0.83487713 -0.94605799 1.559891 -2.8456795 0.058049646 -0.19695153 333 13056 0 2.6970157 -75290.283 0 -75290.283 196315.75 2.5341503 3.8953355 1.6615612 -0.63562018 -0.3523165 -0.30011397 334 13056 0 -0.90026109 -75290.283 0 -75290.283 196315.99 -0.88236956 0.4457074 -2.2641211 -0.068895759 0.6828117 0.32842123 335 13056 0 -3.1714976 -75290.283 0 -75290.283 196316.15 -2.94089 -2.0315504 -4.5420525 0.53014221 -0.24814831 0.12837187 336 13056 0 -0.69812601 -75290.283 0 -75290.283 196315.98 -0.092120825 -0.44155046 -1.5607068 1.7840338 -1.1472597 -0.33973381 337 13056 0 -0.010596632 -75290.283 0 -75290.283 196315.93 0.5994643 0.095692194 -0.72694639 1.9486695 -0.23106156 -0.054316259 338 13056 0 0.00304137 -75290.283 0 -75290.283 196315.93 0.49515944 0.083601926 -0.56963726 1.8916652 0.35157883 0.125129 339 13056 0 0.047286767 -75290.283 0 -75290.283 196315.93 -0.27108127 -0.058648423 0.47158999 1.427827 -0.38606942 -0.29238899 340 13056 0 0.0034740827 -75290.283 0 -75290.283 196315.93 -0.57893252 -0.15319668 0.74255144 1.1636855 0.32968831 0.089951567 341 13056 0 -0.16657867 -75290.283 0 -75290.283 196315.94 -1.1952442 -0.37192871 1.0674369 0.0030195598 -0.035089293 0.49542009 342 13056 0 0.24243024 -75290.283 0 -75290.283 196315.92 -0.523584 0.12618835 1.1246864 -0.65386723 -0.26809152 -0.65998254 343 13056 0 0.23498815 -75290.283 0 -75290.283 196315.92 -0.28678325 0.18602907 0.80571863 -1.0089648 0.17887647 -0.59716831 344 13056 0 -0.15383219 -75290.283 0 -75290.283 196315.94 -0.47024052 -0.16812784 0.17687178 -1.093074 -0.088070443 0.24750562 345 13056 0 0.2891851 -75290.283 0 -75290.283 196315.91 0.93978251 0.39774386 -0.46997108 -1.0474525 0.40937468 0.56291776 346 13056 0 0.14691843 -75290.283 0 -75290.283 196315.92 1.1679735 0.29276682 -1.0199851 -0.9508677 -0.45231059 -0.16461592 347 13056 0 -0.35380229 -75290.283 0 -75290.283 196315.96 0.96012148 -0.19534479 -1.8261836 -0.68586973 -0.28220784 -0.78750677 348 13056 0 -0.13385498 -75290.283 0 -75290.283 196315.94 1.0360357 -0.0058001753 -1.4318005 -0.51158505 0.59771026 -0.013111281 349 13056 0 0.56605556 -75290.283 0 -75290.283 196315.89 1.0670518 0.58401181 0.047103055 -0.089892122 -0.47238271 0.85900179 350 13056 0 0.42328169 -75290.283 0 -75290.283 196315.9 -0.64501224 0.21247387 1.7023834 0.80784488 -0.55432327 0.84784433 351 13056 0 -0.083895027 -75290.283 0 -75290.283 196315.94 -1.171361 -0.28023185 1.1999077 0.86947972 0.48246631 0.15609076 352 13056 0 -0.21410594 -75290.283 0 -75290.283 196315.95 -1.1673117 -0.37766034 0.9026542 0.84953071 0.17035283 -0.35187461 353 13056 0 0.073898386 -75290.283 0 -75290.283 196315.93 -0.64267213 -0.044186188 0.90855347 0.76748586 -0.22694882 -0.011198553 354 13056 0 0.074760581 -75290.283 0 -75290.283 196315.93 -0.40629088 0.0018974306 0.6286752 0.67871349 0.2118412 0.23685772 355 13056 0 -0.07634274 -75290.283 0 -75290.283 196315.94 -0.091529286 -0.065637068 -0.071861866 0.50084415 -0.1377852 -0.071181272 356 13056 0 0.0087452416 -75290.283 0 -75290.283 196315.93 0.22064309 0.055370063 -0.24977743 0.38238822 0.25782078 0.028724136 357 13056 0 0.27561943 -75290.283 0 -75290.283 196315.91 1.1903524 0.41793592 -0.78143 -0.0495351 -0.037493228 -0.044376098 358 13056 0 -3.5487011 -75290.283 0 -75290.283 196316.17 -2.3973044 -3.4936827 -4.7551163 -1.3253591 0.17709432 0.62903886 359 13056 0 -3.4648397 -75290.283 0 -75290.283 196316.17 -2.2477943 -3.6097206 -4.5370041 -3.7848923 -0.36644645 0.52898555 360 13056 0 1.3889126 -75290.283 0 -75290.283 196315.84 2.2964099 1.2621727 0.60815523 -3.819023 0.42935473 0.0086724828 361 13056 0 2.2478044 -75290.283 0 -75290.283 196315.78 2.686694 2.1673759 1.8893432 -3.6077841 -0.3992345 -0.61572517 362 13056 0 -0.64606663 -75290.283 0 -75290.283 196315.97 -0.83128626 -0.66060884 -0.44630479 -3.2091696 0.22186088 -0.0089596842 363 13056 0 -0.075483779 -75290.283 0 -75290.283 196315.94 -0.64134672 -0.029515868 0.44441125 -2.5337866 -1.042107 0.12034483 364 13056 0 1.0730789 -75290.283 0 -75290.283 196315.86 -0.08643526 1.2157098 2.0899623 -1.2119674 -0.12798164 0.80188328 365 13056 0 -0.28779828 -75290.283 0 -75290.283 196315.95 -1.3050408 -0.16323241 0.60487835 -0.91793247 0.22055213 -0.12378794 366 13056 0 -0.22668076 -75290.283 0 -75290.283 196315.95 -0.89875073 -0.14665903 0.36536747 -0.81488619 -0.38220232 -0.36838975 367 13056 0 0.3386202 -75290.283 0 -75290.283 196315.91 0.44155022 0.31664628 0.2576641 -0.63102189 0.21504863 0.23495888 368 13056 0 0.060423548 -75290.283 0 -75290.283 196315.93 0.79229892 -0.041218033 -0.56981024 -0.41872802 -0.28013453 0.064412985 369 13056 0 -0.29126734 -75290.283 0 -75290.283 196315.95 0.83726193 -0.44082391 -1.27024 -0.17101228 0.045556067 -0.03153952 370 13056 0 2.6041831 -75290.283 0 -75290.283 196315.76 2.5712664 2.6524955 2.5887873 1.2474035 0.11584427 -0.224191 371 13056 0 1.4521285 -75290.283 0 -75290.283 196315.83 0.81635767 1.5945459 1.9454819 1.9561346 -0.036207514 -0.15421836 372 13056 0 0.1932524 -75290.283 0 -75290.283 196315.92 -0.34358713 0.31289684 0.61044749 1.8872105 0.044508252 -0.015579875 373 13056 0 -0.8476046 -75290.283 0 -75290.283 196315.99 -0.848482 -0.84242288 -0.85190892 1.4976192 -0.3984757 -0.019186692 374 13056 0 -0.25085024 -75290.283 0 -75290.283 196315.95 0.15698768 -0.33284167 -0.57669672 1.1265778 0.50732248 0.25499608 375 13056 0 1.2821459 -75290.283 0 -75290.283 196315.85 2.3326466 1.0702104 0.44358066 0.41774189 0.28504847 -0.049847154 376 13056 0 0.04653873 -75290.283 0 -75290.283 196315.93 1.1484982 -0.17111125 -0.83777071 0.10160368 -0.62942479 -0.2882465 377 13056 0 -1.219244 -75290.283 0 -75290.283 196316.02 -0.23900176 -1.4080226 -2.0107078 -0.19263157 -0.41750437 -0.066804613 378 13056 0 -0.44046242 -75290.283 0 -75290.283 196315.96 0.39965703 -0.60041113 -1.1206332 -0.20152019 0.20971191 0.12271306 379 13056 0 0.28740407 -75290.283 0 -75290.283 196315.91 0.93790285 0.16736653 -0.24305718 -0.17394644 -0.035274317 -0.026888877 380 13056 0 -0.80112923 -75290.283 0 -75290.283 196315.99 -1.0830891 -0.73743166 -0.58286691 -0.0038493007 0.16727854 0.052699414 381 13056 0 -0.053724979 -75290.283 0 -75290.283 196315.94 -0.85610434 0.11100604 0.58392337 0.097851495 -0.29477145 -0.098082456 382 13056 0 0.494491 -75290.283 0 -75290.283 196315.9 -0.53417883 0.69888808 1.3187638 0.14339462 -0.053894109 -0.0025099368 383 13056 0 -0.83415128 -75290.283 0 -75290.283 196315.99 -1.4439277 -0.7276225 -0.33090364 0.072274529 0.48202087 0.15139125 384 13056 0 -1.2730316 -75290.283 0 -75290.283 196316.02 -1.2726815 -1.2994694 -1.2469441 -0.026946887 -0.10433387 -0.08372361 385 13056 0 0.49641171 -75290.283 0 -75290.283 196315.9 0.75991775 0.42093015 0.30838724 -0.06855212 -0.033254113 -0.00024924469 386 13056 0 0.86655029 -75290.283 0 -75290.283 196315.87 1.6024149 0.77004083 0.22719517 -0.1326623 1.167531 0.51536604 387 13056 0 0.10368134 -75290.283 0 -75290.283 196315.93 5.1931343 -0.12662036 -4.7554699 -0.65577024 1.395813 0.91104731 388 13056 0 -0.1651578 -75290.283 0 -75290.283 196315.95 5.1510158 -0.39145442 -5.2550348 -0.6206232 -1.1933082 -0.32295792 389 13056 0 -0.94136959 -75290.283 0 -75290.283 196316 -4.4297768 -0.6664007 2.2720688 1.7490095 0.32959132 -4.1648947 390 13056 0 -0.0047259895 -75290.283 0 -75290.283 196315.93 -5.1679172 0.35112963 4.8026095 2.1703112 0.81898666 -0.50615461 391 13056 0 0.021590389 -75290.283 0 -75290.283 196315.93 -4.0113666 0.29910128 3.7770365 1.9006341 -1.1630985 -0.1663359 392 13056 0 0.0052475954 -75290.283 0 -75290.283 196315.93 -1.8202424 0.12699539 1.7089898 1.351475 0.92222721 1.2226262 393 13056 0 -0.017557913 -75290.283 0 -75290.283 196315.93 0.40188821 -0.051031115 -0.40353084 0.79416473 -0.3917621 0.034732042 394 13056 0 -0.017557913 -75290.283 0 -75290.283 196315.93 0.40188821 -0.051031115 -0.40353084 0.79416473 -0.3917621 0.034732042 Loop time of 56.4827 on 2 procs for 111 steps with 13056 atoms 99.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -75289.9837120538 -75290.2831087724 -75290.2831087724 Force two-norm initial, final = 396.8342 0.28515731 Force max component initial, final = 322.37129 0.250034 Final line search alpha, max atom move = 1.7067634e-07 4.2674887e-08 Iterations, force evaluations = 111 635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.11 | 55.301 | 55.491 | 2.6 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76781 | 0.9584 | 1.149 | 19.5 | 1.70 Output | 0.0092367 | 0.010353 | 0.011468 | 1.1 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2134 | | | 0.38 Nlocal: 6528 ave 6536 max 6520 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 10917.5 ave 10927 max 10908 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: 913776 ave 914880 max 912672 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1827552 Ave neighs/atom = 139.97794 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:02:44