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 22.156381) with tilt (0 -0.40046932 0) 1 by 2 by 1 MPI processor grid reading atoms ... 13056 atoms reading velocities ... 13056 velocities read_data CPU = 0.063 seconds Changing box ... triclinic box = (0 0 0) to (76.77703 115.34647 22.156381) with tilt (0 -0.40046932 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_912978207512_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 24 36 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.729 | 6.729 | 6.729 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 13056 0 1593.687 -75284.012 0 -75284.012 196216.02 2657.2232 1125.6534 998.18449 1046.043 -94.318639 -112.88986 1 13056 0 1587.4817 -75286.502 0 -75286.502 196216.02 2696.2904 1131.539 934.61571 1098.7709 -125.13653 -162.69484 2 13056 0 1590.544 -75287.744 0 -75287.744 196216.02 2697.369 1151.9065 922.35643 1099.1145 -128.41792 -179.15488 3 13056 0 1596.228 -75288.285 0 -75288.285 196216.02 2700.8427 1164.0801 923.76138 1097.9403 -140.29469 -183.7338 4 13056 0 1599.1537 -75288.673 0 -75288.673 196216.02 2714.7804 1174.7825 907.89807 1105.9866 -146.47079 -184.4975 5 13056 0 1602.1876 -75288.863 0 -75288.863 196216.02 2727.3729 1182.4733 896.71656 1113.8622 -150.06193 -187.80903 6 13056 0 1596.3562 -75288.954 0 -75288.954 196216.02 2720.2317 1173.6555 895.1813 1111.3569 -152.2502 -195.55029 7 13056 0 1590.3007 -75289.036 0 -75289.036 196216.02 2714.8876 1166.6001 889.41448 1111.6671 -152.28322 -201.36812 8 13056 0 1588.4554 -75289.099 0 -75289.099 196216.02 2714.4641 1166.8294 884.07261 1113.3201 -156.1051 -200.64148 9 13056 0 1584.515 -75289.193 0 -75289.193 196216.02 2709.3512 1163.6974 880.49645 1110.9433 -164.17948 -202.19395 10 13056 0 1583.7821 -75289.244 0 -75289.244 196216.02 2709.2206 1162.4794 879.64632 1110.4 -163.80163 -204.54198 11 13056 0 1584.2654 -75289.269 0 -75289.269 196216.02 2712.4051 1163.3395 877.05166 1112.4445 -160.57623 -206.55133 12 13056 0 1582.835 -75289.291 0 -75289.291 196216.02 2710.936 1160.6052 876.96389 1111.4234 -159.885 -210.21406 13 13056 0 1578.3904 -75289.351 0 -75289.351 196216.02 2702.6075 1155.5922 876.97166 1108.1015 -165.18701 -208.75979 14 13056 0 1575.1439 -75289.393 0 -75289.393 196216.02 2699.3619 1151.6644 874.40527 1107.6976 -166.4626 -208.45295 15 13056 0 1571.1055 -75289.443 0 -75289.443 196216.02 2693.5885 1147.7369 871.99111 1105.9653 -167.40366 -209.3568 16 13056 0 1567.6605 -75289.487 0 -75289.487 196216.02 2687.6618 1143.5085 871.81104 1102.4396 -166.99219 -212.72048 17 13056 0 1564.0023 -75289.512 0 -75289.512 196216.02 2684.1402 1138.3598 869.50682 1100.2279 -167.53305 -215.88514 18 13056 0 1561.9228 -75289.524 0 -75289.524 196216.02 2682.283 1136.2999 867.18558 1100.0933 -167.98262 -217.51897 19 13056 0 1562.6569 -75289.541 0 -75289.541 196216.02 2684.2932 1138.1159 865.56167 1102.5098 -168.14462 -216.05107 20 13056 0 1562.8509 -75289.55 0 -75289.55 196216.02 2685.3105 1138.4461 864.796 1103.2061 -168.46038 -214.93341 21 13056 0 1561.9541 -75289.558 0 -75289.558 196216.02 2683.8381 1137.4093 864.61489 1102.2967 -168.50107 -215.23523 22 13056 0 1561.1425 -75289.562 0 -75289.562 196216.02 2682.8787 1136.3447 864.20417 1101.9065 -168.28022 -215.71863 23 13056 0 1558.9455 -75289.574 0 -75289.574 196216.02 2681.4653 1133.0143 862.35684 1101.3533 -167.52987 -216.54664 24 13056 0 1554.4032 -75289.612 0 -75289.612 196216.02 2679.1173 1127.7128 856.37947 1102.9994 -165.87577 -216.23684 25 13056 0 1552.7282 -75289.636 0 -75289.636 196216.02 2677.7238 1125.3623 855.09837 1103.1411 -165.78667 -215.23607 26 13056 0 1552.5593 -75289.647 0 -75289.647 196216.02 2676.0394 1125.6536 855.98504 1102.9501 -166.74442 -213.32717 27 13056 0 1552.3912 -75289.653 0 -75289.653 196216.02 2675.4721 1125.4441 856.25732 1102.9306 -166.76642 -212.8597 28 13056 0 1551.522 -75289.661 0 -75289.661 196216.02 2674.8998 1124.1004 855.56573 1102.5951 -166.29446 -213.51392 29 13056 0 1550.5488 -75289.666 0 -75289.666 196216.02 2673.8908 1122.867 854.8886 1102.0729 -165.91983 -214.6491 30 13056 0 1548.6986 -75289.673 0 -75289.673 196216.02 2672.1195 1120.3884 853.58786 1101.105 -165.89171 -216.3353 31 13056 0 1547.4768 -75289.686 0 -75289.686 196216.02 2670.6928 1118.9507 852.78677 1100.7749 -166.40914 -216.55398 32 13056 0 1547.4396 -75289.695 0 -75289.695 196216.02 2669.8581 1119.5127 852.94784 1100.9411 -167.12636 -215.62223 33 13056 0 1547.4076 -75289.699 0 -75289.699 196216.02 2669.8085 1119.6481 852.76629 1101.1396 -167.59249 -214.98716 34 13056 0 1547.2261 -75289.702 0 -75289.702 196216.02 2669.9245 1119.368 852.38585 1101.179 -167.55782 -215.01339 35 13056 0 1546.7518 -75289.705 0 -75289.705 196216.02 2669.8467 1118.7456 851.66296 1101.0433 -167.16671 -215.72061 36 13056 0 1545.982 -75289.709 0 -75289.709 196216.02 2668.9368 1117.7974 851.21171 1100.5516 -167.43567 -216.16716 37 13056 0 1544.4003 -75289.718 0 -75289.718 196216.02 2668.3135 1116.0966 848.79075 1100.5985 -167.69164 -217.01419 38 13056 0 1543.9444 -75289.726 0 -75289.726 196216.02 2668.4792 1115.9357 847.41826 1101.3242 -167.68923 -216.64886 39 13056 0 1543.5283 -75289.731 0 -75289.731 196216.02 2667.1024 1115.6695 847.81312 1100.9138 -167.96277 -216.1288 40 13056 0 1542.899 -75289.738 0 -75289.738 196216.02 2666.0394 1114.7605 847.89696 1100.5413 -167.88423 -215.92967 41 13056 0 1541.7682 -75289.748 0 -75289.748 196216.02 2665.3591 1113.4302 846.5152 1100.7286 -167.56956 -215.50805 42 13056 0 1540.0754 -75289.758 0 -75289.758 196216.02 2663.9481 1111.0569 845.22121 1100.192 -166.8981 -216.34441 43 13056 0 1538.0031 -75289.767 0 -75289.767 196216.02 2661.8715 1108.1438 843.99408 1099.2782 -166.86719 -217.02296 44 13056 0 1535.3456 -75289.783 0 -75289.783 196216.02 2658.6323 1105.3104 842.09407 1098.4605 -166.89044 -217.60805 45 13056 0 1532.6716 -75289.804 0 -75289.804 196216.02 2656.2715 1102.507 839.2365 1098.3984 -166.71651 -216.96457 46 13056 0 1529.7434 -75289.821 0 -75289.821 196216.02 2654.6126 1099.4044 835.21316 1099.005 -167.36149 -215.11081 47 13056 0 1526.2711 -75289.834 0 -75289.834 196216.02 2651.365 1096.0772 831.37099 1098.662 -167.57682 -214.88944 48 13056 0 1523.0843 -75289.86 0 -75289.86 196216.02 2646.9819 1092.7391 829.53194 1096.6829 -167.23654 -216.97284 49 13056 0 1521.028 -75289.875 0 -75289.875 196216.02 2645.0073 1090.2781 827.79851 1095.5234 -167.65142 -218.06477 50 13056 0 1520.5855 -75289.879 0 -75289.879 196216.02 2645.378 1089.7896 826.5889 1096.0165 -167.57014 -218.42856 51 13056 0 1520.2666 -75289.882 0 -75289.882 196216.02 2645.317 1089.5292 825.95362 1096.1478 -167.67598 -218.6834 52 13056 0 1519.9992 -75289.885 0 -75289.885 196216.02 2645.4736 1089.3406 825.1835 1096.349 -168.09467 -218.83535 53 13056 0 1519.8586 -75289.887 0 -75289.887 196216.02 2645.297 1089.398 824.88067 1096.3368 -168.16538 -219.00298 54 13056 0 1519.7534 -75289.888 0 -75289.888 196216.02 2645.2798 1089.2492 824.73127 1096.2531 -168.12009 -218.79817 55 13056 0 1519.5846 -75289.889 0 -75289.889 196216.02 2645.5271 1089.0207 824.20589 1096.3573 -167.88555 -218.64373 56 13056 0 1519.3697 -75289.89 0 -75289.89 196216.02 2645.3295 1088.8212 823.95838 1096.432 -168.05357 -218.72596 57 13056 0 1518.7274 -75289.893 0 -75289.893 196216.02 2644.7744 1087.9275 823.48025 1096.3437 -168.25409 -219.01904 58 13056 0 1518.4593 -75289.894 0 -75289.894 196216.02 2644.7582 1087.5946 823.02503 1096.4882 -168.12875 -218.9761 59 13056 0 1518.4391 -75289.895 0 -75289.895 196216.02 2644.7375 1087.6481 822.93172 1096.5277 -167.96297 -218.75515 60 13056 0 1518.276 -75289.896 0 -75289.896 196216.02 2644.5105 1087.2619 823.05578 1096.1752 -167.70501 -218.63683 61 13056 0 1517.6725 -75289.898 0 -75289.898 196216.02 2643.9659 1086.3673 822.68419 1095.7905 -167.54195 -218.0752 62 13056 0 1516.5202 -75289.901 0 -75289.901 196216.02 2643.2399 1084.9895 821.33111 1095.7888 -167.13104 -218.02018 63 13056 0 1514.6535 -75289.906 0 -75289.906 196216.02 2641.6901 1082.6508 819.61971 1095.5027 -167.25932 -218.16581 64 13056 0 1512.7044 -75289.915 0 -75289.915 196216.02 2640.6601 1080.5837 816.86943 1095.6633 -167.3948 -218.94066 65 13056 0 1510.8629 -75289.924 0 -75289.924 196216.02 2640.5289 1077.9837 814.07615 1095.8325 -167.43981 -219.37222 66 13056 0 1510.8261 -75289.928 0 -75289.928 196216.02 2640.6673 1077.7678 814.04325 1095.8309 -167.31806 -218.86119 67 13056 0 1510.9146 -75289.93 0 -75289.93 196216.02 2640.5584 1078.1717 814.01377 1095.9197 -167.15104 -218.2897 68 13056 0 1510.8633 -75289.931 0 -75289.931 196216.02 2640.5105 1077.958 814.1213 1095.7144 -167.17979 -218.11041 69 13056 0 1510.5279 -75289.932 0 -75289.932 196216.02 2640.1619 1077.3344 814.08749 1095.4368 -167.29609 -218.69387 70 13056 0 1510.3368 -75289.933 0 -75289.933 196216.02 2640.0561 1077.1725 813.78168 1095.5482 -167.37158 -218.95637 71 13056 0 1510.3501 -75289.933 0 -75289.933 196216.02 2640.3264 1077.2525 813.47133 1095.7983 -167.34856 -218.76922 72 13056 0 1510.2942 -75289.934 0 -75289.934 196216.02 2640.306 1077.2044 813.37216 1095.7546 -167.41791 -218.57676 73 13056 0 1510.1235 -75289.935 0 -75289.935 196216.02 2640.2653 1076.8961 813.20927 1095.5941 -167.42111 -218.72867 74 13056 0 1509.868 -75289.935 0 -75289.935 196216.02 2640.1549 1076.585 812.86401 1095.6108 -167.46909 -218.848 75 13056 0 1509.3367 -75289.936 0 -75289.936 196216.02 2640.0242 1075.8651 812.12065 1095.7019 -167.37956 -219.29714 76 13056 0 1508.3893 -75289.938 0 -75289.938 196216.02 2639.7394 1074.4522 810.97616 1095.5862 -167.63041 -219.42476 77 13056 0 1507.2043 -75289.94 0 -75289.94 196216.02 2639.195 1072.8214 809.59655 1095.3579 -167.84019 -219.4324 78 13056 0 1506.717 -75289.943 0 -75289.943 196216.02 2638.8163 1072.2829 809.05189 1095.2636 -167.60003 -219.38572 79 13056 0 1506.3496 -75289.945 0 -75289.945 196216.02 2638.8397 1071.684 808.52518 1095.2049 -167.33881 -219.22082 80 13056 0 1505.6082 -75289.947 0 -75289.947 196216.02 2638.4996 1070.5855 807.73965 1094.8205 -166.93297 -219.23248 81 13056 0 1505.0594 -75289.95 0 -75289.95 196216.02 2638.0688 1069.8252 807.28413 1094.5414 -166.95546 -219.27291 82 13056 0 1504.8627 -75289.951 0 -75289.951 196216.02 2638.0436 1069.5351 807.00927 1094.6662 -167.17051 -219.25166 83 13056 0 1504.7661 -75289.952 0 -75289.952 196216.02 2637.8637 1069.5011 806.93342 1094.7269 -167.26514 -219.34177 84 13056 0 1504.667 -75289.952 0 -75289.952 196216.02 2637.7797 1069.3497 806.87159 1094.7422 -167.42639 -219.36732 85 13056 0 1504.5155 -75289.953 0 -75289.953 196216.02 2637.6333 1069.1883 806.72505 1094.7556 -167.47149 -219.53693 86 13056 0 1504.2055 -75289.954 0 -75289.954 196216.02 2637.6262 1068.7175 806.27289 1094.674 -167.55196 -219.42556 87 13056 0 1503.8905 -75289.954 0 -75289.954 196216.02 2637.6986 1068.1997 805.77318 1094.5677 -167.46697 -219.47131 88 13056 0 1503.8702 -75289.955 0 -75289.955 196216.02 2637.6414 1068.2119 805.75724 1094.582 -167.45976 -219.52234 89 13056 0 1503.8199 -75289.955 0 -75289.955 196216.02 2637.6069 1068.1914 805.66128 1094.6284 -167.64226 -219.32891 90 13056 0 1503.7031 -75289.955 0 -75289.955 196216.02 2637.7047 1068.0706 805.33413 1094.7544 -167.66739 -219.24145 91 13056 0 1503.5951 -75289.956 0 -75289.956 196216.02 2637.7982 1067.8869 805.10021 1094.8143 -167.41679 -219.38814 92 13056 0 1503.5239 -75289.956 0 -75289.956 196216.02 2637.7342 1067.7579 805.07955 1094.7855 -167.41691 -219.34468 93 13056 0 1503.3696 -75289.957 0 -75289.957 196216.02 2637.4822 1067.5389 805.08761 1094.7132 -167.3486 -219.3946 94 13056 0 1503.2703 -75289.957 0 -75289.957 196216.02 2637.386 1067.4472 804.97776 1094.7292 -167.33367 -219.35191 95 13056 0 1503.1041 -75289.957 0 -75289.957 196216.02 2637.2588 1067.1872 804.86641 1094.6625 -167.48705 -219.15873 96 13056 0 1502.6485 -75289.958 0 -75289.958 196216.02 2636.8926 1066.5099 804.54311 1094.5134 -167.59292 -219.074 97 13056 0 1501.9783 -75289.96 0 -75289.96 196216.02 2636.4533 1065.7274 803.75417 1094.5413 -167.2515 -219.36363 98 13056 0 1500.3448 -75289.962 0 -75289.962 196216.02 2635.795 1063.5393 801.7002 1094.4223 -166.81937 -219.50095 99 13056 0 1499.1995 -75289.965 0 -75289.965 196216.02 2635.5169 1061.7039 800.3777 1094.1401 -166.84704 -219.40373 100 13056 0 1498.6634 -75289.968 0 -75289.968 196216.02 2635.3838 1060.9602 799.64602 1094.1165 -166.87069 -219.46344 101 13056 0 1498.5606 -75289.969 0 -75289.969 196216.02 2635.408 1060.953 799.32072 1094.2929 -167.09292 -219.21137 102 13056 0 1498.5415 -75289.969 0 -75289.969 196216.02 2635.5451 1060.9076 799.17195 1094.3595 -167.19226 -219.18836 103 13056 0 1498.4349 -75289.97 0 -75289.97 196216.02 2635.6298 1060.8559 798.81902 1094.5024 -167.38967 -219.11741 104 13056 0 1498.2167 -75289.97 0 -75289.97 196216.02 2635.7733 1060.5709 798.30599 1094.5007 -167.37392 -219.25631 105 13056 0 1498.1537 -75289.971 0 -75289.971 196216.02 2635.9095 1060.3466 798.20514 1094.4363 -167.29753 -219.35716 106 13056 0 1498.0128 -75289.971 0 -75289.971 196216.02 2635.7704 1060.1795 798.08868 1094.4557 -167.25677 -219.36016 107 13056 0 1497.8035 -75289.971 0 -75289.971 196216.02 2635.5169 1059.9058 797.98784 1094.3673 -167.19018 -219.42934 108 13056 0 1497.5785 -75289.971 0 -75289.971 196216.02 2635.2557 1059.535 797.94501 1094.1901 -167.30354 -219.38903 109 13056 0 1497.4026 -75289.972 0 -75289.972 196216.02 2635.083 1059.3736 797.75125 1094.2114 -167.36338 -219.40451 110 13056 0 1497.0309 -75289.972 0 -75289.972 196216.02 2635.3183 1058.8799 796.89445 1094.3127 -167.41607 -219.39019 111 13056 0 1496.2814 -75289.973 0 -75289.973 196216.02 2635.6891 1057.9742 795.18108 1094.6027 -167.42146 -219.4493 112 13056 0 1495.3273 -75289.974 0 -75289.974 196216.02 2635.1867 1056.7079 794.08744 1094.3176 -167.30678 -219.6267 113 13056 0 1494.6256 -75289.975 0 -75289.975 196216.02 2634.8887 1055.5948 793.39338 1094.021 -167.27148 -219.60401 114 13056 0 1494.4717 -75289.976 0 -75289.976 196216.02 2634.8126 1055.3814 793.22091 1094.1589 -167.27077 -219.54583 115 13056 0 1494.2782 -75289.977 0 -75289.977 196216.02 2634.3755 1055.2043 793.25474 1094.1597 -167.31479 -219.54808 116 13056 0 1494.1443 -75289.977 0 -75289.977 196216.02 2634.1553 1054.902 793.37557 1094.0247 -167.33272 -219.53424 117 13056 0 1494.0348 -75289.977 0 -75289.977 196216.02 2633.946 1054.7537 793.40473 1093.9756 -167.30486 -219.56432 118 13056 0 1494.0343 -75289.977 0 -75289.977 196216.02 2633.9804 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-75289.984 196216.02 2632.3375 1045.4341 783.60725 1094.4025 -167.14299 -219.45804 264 13056 0 1487.1157 -75289.984 0 -75289.984 196216.02 2632.3257 1045.4225 783.59886 1094.4008 -167.14112 -219.46108 265 13056 0 1487.1065 -75289.984 0 -75289.984 196216.02 2632.3169 1045.4102 783.59244 1094.3974 -167.1439 -219.45915 266 13056 0 1487.0534 -75289.984 0 -75289.984 196216.02 2632.3017 1045.3169 783.54163 1094.3751 -167.14075 -219.46972 267 13056 0 1486.7931 -75289.984 0 -75289.984 196216.02 2632.2164 1044.9472 783.21574 1094.356 -167.13152 -219.481 268 13056 0 1486.5762 -75289.984 0 -75289.984 196216.02 2632.1485 1044.7083 782.87166 1094.4226 -167.13254 -219.45026 269 13056 0 1486.4718 -75289.984 0 -75289.984 196216.02 2632.1295 1044.5809 782.70493 1094.4491 -167.12346 -219.45165 270 13056 0 1486.4566 -75289.984 0 -75289.984 196216.02 2632.1259 1044.5516 782.69227 1094.439 -167.1298 -219.4511 271 13056 0 1486.4572 -75289.984 0 -75289.984 196216.02 2632.1278 1044.5535 782.69037 1094.4405 -167.12835 -219.4544 272 13056 0 1486.4622 -75289.984 0 -75289.984 196216.02 2632.1422 1044.5533 782.69124 1094.4406 -167.12972 -219.45448 273 13056 0 1486.4648 -75289.984 0 -75289.984 196216.02 2632.1489 1044.5604 782.68507 1094.4473 -167.12617 -219.46143 274 13056 0 1486.4673 -75289.984 0 -75289.984 196216.02 2632.1563 1044.5657 782.67992 1094.4527 -167.1281 -219.46237 275 13056 0 1486.4669 -75289.984 0 -75289.984 196216.02 2632.1563 1044.563 782.68146 1094.4507 -167.12982 -219.46085 276 13056 0 1486.4638 -75289.984 0 -75289.984 196216.02 2632.151 1044.5581 782.68245 1094.4473 -167.13077 -219.46171 277 13056 0 1486.4619 -75289.984 0 -75289.984 196216.02 2632.1474 1044.5571 782.68105 1094.4474 -167.13127 -219.46173 278 13056 0 1486.4619 -75289.984 0 -75289.984 196216.02 2632.1474 1044.5571 782.68105 1094.4474 -167.13127 -219.46173 Loop time of 41.2752 on 2 procs for 278 steps with 13056 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 = -75284.0120946973 -75289.9837070823 -75289.9837070823 Force two-norm initial, final = 7.814789 0.00044721558 Force max component initial, final = 0.75188485 2.9083964e-05 Final line search alpha, max atom move = 0.0625 1.8177477e-06 Iterations, force evaluations = 278 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.301 | 40.351 | 40.401 | 0.8 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.75204 | 0.79988 | 0.84773 | 5.4 | 1.94 Output | 0.029718 | 0.032651 | 0.035583 | 1.6 | 0.08 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09173 | | | 0.22 Nlocal: 6528 ave 6528 max 6528 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 8177 ave 8178 max 8176 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: 508592 ave 508592 max 508592 min Histogram: 2 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1017184 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 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 278 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 6.729 | 6.729 | 6.729 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 278 13056 0 1486.4619 -75289.984 0 -75289.984 196216.02 2632.1474 1044.5571 782.68105 1094.4474 -167.13127 -219.46173 279 13056 0 996.50736 -75290.025 0 -75290.025 196249.26 2079.6356 581.18407 328.70236 1089.5763 -49.769721 -130.2662 280 13056 0 581.1611 -75290.054 0 -75290.054 196277.47 1591.0614 197.32766 -44.905758 1083.8619 -0.88661744 -71.355674 281 13056 0 264.57849 -75290.075 0 -75290.075 196298.97 1186.6324 -81.414658 -311.48232 1076.5029 6.8932265 -34.892252 282 13056 0 71.05898 -75290.095 0 -75290.095 196312.1 886.71153 -229.3871 -444.1475 1066.2473 2.1007122 -13.336771 283 13056 0 0.94956476 -75290.115 0 -75290.115 196316.8 691.72496 -246.72825 -442.14802 1051.2643 1.0991943 -2.5608241 284 13056 0 -1.0389454 -75290.135 0 -75290.135 196316.86 557.13546 -193.76878 -366.48352 1029.8634 -0.12505792 -0.89028814 285 13056 0 -0.3436279 -75290.151 0 -75290.151 196316.75 449.94347 -149.57431 -301.40004 1005.2448 1.0695067 -0.38957464 286 13056 0 -0.39289774 -75290.164 0 -75290.164 196316.7 362.22702 -115.24367 -248.16204 977.96663 -0.89346342 -0.88033852 287 13056 0 -0.29444701 -75290.176 0 -75290.176 196316.64 291.1486 -88.057782 -203.97416 948.4841 2.063091 0.37584606 288 13056 0 -0.2766429 -75290.185 0 -75290.185 196316.6 233.675 -66.79782 -167.70711 917.19824 -2.9977525 -1.3591552 289 13056 0 -0.24994072 -75290.194 0 -75290.194 196316.55 187.23671 -50.211444 -137.77509 884.38241 5.7757169 1.9895634 290 13056 0 -0.24080899 -75290.203 0 -75290.203 196316.52 150.24538 -37.391236 -113.57657 850.36485 -10.598264 -3.9820233 291 13056 0 -0.22301619 -75290.21 0 -75290.21 196316.48 120.24449 -27.542461 -93.371074 815.23431 21.544026 7.9698486 292 13056 0 -0.21969268 -75290.217 0 -75290.217 196316.44 97.444561 -20.071202 -78.032437 779.43589 -45.388666 -16.748265 293 13056 0 -0.18841103 -75290.223 0 -75290.223 196316.41 76.788615 -14.082076 -63.271772 742.76504 63.807253 23.705034 294 13056 0 -0.21601532 -75290.23 0 -75290.23 196316.38 61.326092 -9.3168666 -52.657272 705.96888 -20.976448 -7.6584074 295 13056 0 -0.17087818 -75290.235 0 -75290.235 196316.34 49.398766 -6.2499279 -43.661473 668.25779 30.223191 11.32573 296 13056 0 -0.17590009 -75290.241 0 -75290.241 196316.31 42.003744 -4.2667833 -38.264661 630.363 -61.185928 -22.536895 297 13056 0 -0.16763874 -75290.246 0 -75290.246 196316.28 33.84711 -2.6873937 -31.662633 591.9416 34.719941 13.012422 298 13056 0 -0.1511103 -75290.251 0 -75290.251 196316.25 29.158502 -1.6498451 -27.961988 553.52696 -25.466982 -9.3062078 299 13056 0 -0.11035151 -75290.255 0 -75290.255 196316.22 24.635445 -1.0710305 -23.895469 514.64925 50.843211 18.993172 300 13056 0 -0.13038538 -75290.259 0 -75290.259 196316.2 22.592813 -0.75174055 -22.232228 475.93178 -43.808823 -16.128322 301 13056 0 -0.11259957 -75290.263 0 -75290.263 196316.17 19.398476 -0.50458601 -19.231689 436.8867 11.652348 4.4474905 302 13056 0 -0.083176666 -75290.266 0 -75290.266 196316.14 18.21838 -0.45474765 -18.013163 397.88442 -38.645769 -14.244099 303 13056 0 -0.041945651 -75290.269 0 -75290.269 196316.12 15.153355 -0.36144382 -14.917748 358.60332 85.873208 31.989717 304 13056 0 -0.051517985 -75290.272 0 -75290.272 196316.1 13.422717 -0.34297265 -13.234298 319.4766 88.102551 32.811773 305 13056 0 -0.10219519 -75290.273 0 -75290.273 196316.1 14.108106 -0.4269229 -13.987769 315.02918 6.7060058 2.5716053 306 13056 0 0.050112151 -75290.275 0 -75290.275 196316.06 13.123737 -0.21948472 -12.753916 275.98145 -47.487746 -17.558213 307 13056 0 -3.2972927e-05 -75290.277 0 -75290.277 196316.05 9.889804 -0.1789837 -9.7109192 236.66079 78.585641 29.285103 308 13056 0 -0.061446382 -75290.278 0 -75290.278 196316.03 7.7174665 -0.15006173 -7.7517439 197.47828 107.90028 40.163114 309 13056 0 -0.14450044 -75290.28 0 -75290.28 196316.02 7.9009428 -0.25571966 -8.0787245 177.99586 8.0343787 3.0179656 310 13056 0 0.26721774 -75290.28 0 -75290.28 196315.98 8.0337978 0.15624671 -7.3883913 158.50629 -49.366719 -18.279656 311 13056 0 0.59599107 -75290.282 0 -75290.282 196315.94 6.2791528 0.49306717 -4.9842468 119.29424 -27.081611 -9.9410387 312 13056 0 0.12635572 -75290.282 0 -75290.282 196315.97 5.2321452 0.031481367 -4.8845594 116.47574 13.535413 5.1024115 313 13056 0 -3.3631487 -75290.282 0 -75290.282 196316.19 -0.29610465 -3.3821613 -6.4111801 77.235641 40.091806 14.388639 314 13056 0 -2.1566068 -75290.283 0 -75290.283 196316.1 0.9335025 -2.1706466 -5.2326764 67.482187 -0.31519404 -0.48912301 315 13056 0 38.305269 -75290.283 0 -75290.283 196313.33 39.46698 38.266243 37.182584 28.252135 8.9913028 9.5740562 316 13056 0 3.4215231 -75290.283 0 -75290.283 196315.7 4.3074888 3.3466018 2.6104788 18.488058 -10.33471 -2.5631082 317 13056 0 -15.146044 -75290.283 0 -75290.283 196316.96 -14.578675 -15.228019 -15.631438 13.586145 -3.3888755 -3.1245586 318 13056 0 -5.5453811 -75290.283 0 -75290.283 196316.31 -5.0455914 -5.6089413 -5.9816106 13.017148 1.8732341 -0.15711578 319 13056 0 -1.094608 -75290.283 0 -75290.283 196316.01 -0.57509866 -1.1470676 -1.5616578 12.71015 -0.067039811 -0.28536386 320 13056 0 12.847674 -75290.283 0 -75290.283 196315.05 13.247239 12.916026 12.379758 7.7609374 2.1704013 3.5677122 321 13056 0 11.336944 -75290.283 0 -75290.283 196315.15 11.643385 11.492365 10.87508 2.8374408 -1.1017171 2.3737387 322 13056 0 -1.7675615 -75290.283 0 -75290.283 196316.05 -1.5325817 -1.654544 -2.115559 2.720175 0.82775624 0.20988301 323 13056 0 -2.1580633 -75290.283 0 -75290.283 196316.07 -1.9321679 -2.0601993 -2.4818228 2.6671451 0.14722393 -0.29327574 324 13056 0 0.74228933 -75290.283 0 -75290.283 196315.88 0.94606272 0.81616841 0.46463685 2.5558936 -0.24437254 -0.039832665 325 13056 0 1.2987925 -75290.283 0 -75290.283 196315.84 1.4238991 1.3143348 1.1581437 2.2606268 0.66042909 0.52219665 326 13056 0 -0.57618047 -75290.283 0 -75290.283 196315.96 -0.69815949 -0.76867392 -0.26170801 1.0838764 -0.16099037 0.25864857 327 13056 0 0.3587876 -75290.283 0 -75290.283 196315.9 0.23769004 0.20592508 0.63274769 0.77736323 0.27083717 -0.20560186 328 13056 0 0.9597917 -75290.283 0 -75290.283 196315.86 0.92385122 0.95792665 0.99759724 0.13924066 -0.37732696 -0.75106396 329 13056 0 0.47789332 -75290.283 0 -75290.283 196315.89 0.60926948 0.77584386 0.048566615 -1.1519122 -0.19828865 -0.34032398 330 13056 0 0.13642629 -75290.283 0 -75290.283 196315.92 0.24666474 0.3956247 -0.23301057 -1.1231087 0.1110768 -0.056358898 331 13056 0 -0.25093916 -75290.283 0 -75290.283 196315.94 -0.18792554 -0.099257725 -0.4656342 -1.0308621 -0.19157665 0.060267464 332 13056 0 0.026268812 -75290.283 0 -75290.283 196315.92 -0.097792559 -0.1781907 0.35478969 -0.6641499 0.72867183 0.37846318 333 13056 0 0.53320579 -75290.283 0 -75290.283 196315.89 0.079089477 -0.31925419 1.8397821 0.062783436 0.96103571 0.31568279 334 13056 0 0.37569282 -75290.283 0 -75290.283 196315.9 -0.11571928 -0.55763353 1.8004313 0.23312306 0.016232132 -0.053452543 335 13056 0 -1.0306444 -75290.283 0 -75290.283 196316 -1.2490587 -1.3317937 -0.51108077 0.10652867 -0.071093703 0.11587954 336 13056 0 0.20932934 -75290.283 0 -75290.283 196315.91 0.17360519 0.29576615 0.15861669 0.028867907 0.099558311 0.043526458 337 13056 0 0.16953972 -75290.283 0 -75290.283 196315.91 0.19740553 0.33096838 -0.019754755 0.0073075778 -0.20030108 -0.11473629 338 13056 0 -0.72524935 -75290.283 0 -75290.283 196315.97 -0.46750204 -0.38255765 -1.3256883 -0.074368458 0.29175461 0.030435533 339 13056 0 -0.07491569 -75290.283 0 -75290.283 196315.93 1.0192218 0.69306496 -1.9370338 -0.35129844 -1.104099 -0.20597775 340 13056 0 1.7101873 -75290.283 0 -75290.283 196315.81 4.5615012 3.2967555 -2.727695 -0.96100628 -0.69897314 0.31989675 341 13056 0 -0.33195474 -75290.283 0 -75290.283 196315.95 2.600901 1.1676665 -4.7644318 -1.0458386 1.7036334 0.4985509 342 13056 0 -6.9022747 -75290.283 0 -75290.283 196316.4 -4.9877585 -6.5631126 -9.155953 -0.9453487 0.51086813 -2.2555073 343 13056 0 0.22311599 -75290.283 0 -75290.283 196315.91 0.35501933 -0.87698067 1.1913093 -0.6788414 -2.0899139 -1.2310167 344 13056 0 1.7646049 -75290.283 0 -75290.283 196315.8 1.4053513 0.47594788 3.4125154 -0.61475356 0.60179129 0.57323613 345 13056 0 -3.3184203 -75290.283 0 -75290.283 196316.15 -5.0943345 -3.8908844 -0.97004207 -0.41291864 2.7406309 2.3430887 346 13056 0 -11.088725 -75290.283 0 -75290.283 196316.68 -16.037039 -9.5842468 -7.6448898 0.088226836 -1.1612407 1.4619936 347 13056 0 12.599652 -75290.283 0 -75290.283 196315.06 1.0777105 19.545821 17.175424 1.2750456 -4.9740485 -5.387471 348 13056 0 21.104121 -75290.283 0 -75290.283 196314.48 5.8332232 31.367451 26.11169 1.9621665 0.53086795 -5.0662029 349 13056 0 -1.416446 -75290.283 0 -75290.283 196316.02 -15.717683 8.545143 2.9232019 1.8751123 3.8808775 1.2872716 350 13056 0 -3.556734 -75290.283 0 -75290.283 196316.17 -15.953165 5.0917995 0.19116317 1.6495642 -1.0504823 0.28269188 351 13056 0 5.6518084 -75290.283 0 -75290.283 196315.54 0.77026029 8.7509939 7.4341711 0.70188995 1.4085042 0.044415668 352 13056 0 1.7984838 -75290.283 0 -75290.283 196315.8 -0.64764812 3.1648752 2.8782243 0.38318887 -0.82034865 -0.58869773 353 13056 0 0.21435397 -75290.283 0 -75290.283 196315.91 -1.7472782 1.25897 1.1313701 0.30926917 0.12869287 -0.041602679 354 13056 0 -0.72490067 -75290.283 0 -75290.283 196315.97 -1.392948 -0.41639536 -0.36535869 0.11629807 -0.71002246 -0.022727791 355 13056 0 -0.65037259 -75290.283 0 -75290.283 196315.97 -0.77214655 -0.65218713 -0.52678409 0.033473569 -0.22695236 0.15611751 356 13056 0 -0.18638606 -75290.283 0 -75290.283 196315.94 -0.29712864 -0.18749719 -0.074532359 0.031900662 0.061680455 0.11147128 357 13056 0 0.25680962 -75290.283 0 -75290.283 196315.91 0.18725158 0.25665717 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-0.31881684 -75290.284 0 -75290.284 196315.95 -0.20746036 -0.76161318 0.012623025 0.13796809 -0.025207971 -0.013612372 605 13056 0 0.19756715 -75290.284 0 -75290.284 196315.92 0.28843153 -0.18590978 0.4901797 0.10951017 0.090506458 0.036226367 606 13056 0 0.25203333 -75290.284 0 -75290.284 196315.91 0.2670854 0.16298364 0.32603094 0.053477809 -0.31739719 -0.11488714 607 13056 0 0.021356411 -75290.284 0 -75290.284 196315.93 -0.13829438 0.58230708 -0.37994347 -0.071020915 -0.33257004 -0.12328869 608 13056 0 -0.0073123979 -75290.284 0 -75290.284 196315.93 -0.1692297 0.55532978 -0.40803727 -0.078655432 -0.015572048 -0.0056302091 609 13056 0 0.035307894 -75290.284 0 -75290.284 196315.93 0.057048879 -0.018432304 0.067307106 -0.044824811 0.1707562 0.063592657 610 13056 0 0.035307894 -75290.284 0 -75290.284 196315.93 0.057048879 -0.018432304 0.067307106 -0.044824811 0.1707562 0.063592657 Loop time of 85.9478 on 2 procs for 332 steps with 13056 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 = -75289.9837070823 -75290.2835055309 -75290.2835055309 Force two-norm initial, final = 396.80475 0.12318219 Force max component initial, final = 322.35492 0.10898172 Final line search alpha, max atom move = 5.1089322e-07 5.5678023e-08 Iterations, force evaluations = 332 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.977 | 83.221 | 83.464 | 2.7 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.8152 | 2.0577 | 2.3002 | 16.9 | 2.39 Output | 0.028744 | 0.031191 | 0.033638 | 1.4 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6384 | | | 0.74 Nlocal: 6528 ave 6536 max 6520 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 8183 ave 8192 max 8174 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: 508736 ave 509328 max 508144 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1017472 Ave neighs/atom = 77.931373 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:02:08