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 (94.889942 140.28228 29.877419) with tilt (0 -0.39274512 0) 1 by 2 by 1 MPI processor grid reading atoms ... 36432 atoms reading velocities ... 36432 velocities read_data CPU = 0.193 seconds Changing box ... triclinic box = (0 0 0) to (94.889942 140.28228 29.877419) with tilt (0 -0.39274512 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_020840179467_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 = 30 44 10 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) = 18.93 | 18.93 | 18.93 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 36432 0 1083.4407 -162068.82 0 -162068.82 397709.6 1765.6662 871.04098 613.61484 652.32614 60.843857 95.636962 1 36432 0 1067.5577 -162069.42 0 -162069.42 397709.6 1758.0074 857.29211 587.37368 660.9315 60.799006 95.49458 2 36432 0 1062.2942 -162069.74 0 -162069.74 397709.6 1756.8138 852.91523 577.15365 665.1468 60.749786 95.153203 3 36432 0 1059.9698 -162069.94 0 -162069.94 397709.6 1757.4258 850.88101 571.6027 668.85196 60.436669 94.400773 4 36432 0 1057.647 -162070.16 0 -162070.16 397709.6 1758.4637 848.36886 566.10847 673.7789 59.78084 92.757008 5 36432 0 1056.0163 -162070.24 0 -162070.24 397709.6 1759.3016 846.09824 562.64914 677.89059 58.95598 91.364478 6 36432 0 1052.6751 -162070.31 0 -162070.31 397709.6 1756.9259 841.36541 559.73408 681.027 58.42947 90.421369 7 36432 0 1050.0102 -162070.39 0 -162070.39 397709.6 1753.1597 836.34625 560.52457 682.20809 57.737757 89.494443 8 36432 0 1045.1846 -162070.48 0 -162070.48 397709.6 1749.4821 829.42532 556.64625 685.99731 57.457359 89.230312 9 36432 0 1039.9219 -162070.56 0 -162070.56 397709.6 1745.5557 820.49609 553.7139 691.8269 57.397607 89.783495 10 36432 0 1034.944 -162070.61 0 -162070.61 397709.6 1742.1642 810.72203 551.94585 699.27425 57.263576 90.242909 11 36432 0 1031.6202 -162070.72 0 -162070.72 397709.6 1738.691 804.8012 551.36839 702.19447 57.223291 90.466037 12 36432 0 1029.8942 -162070.82 0 -162070.82 397709.6 1736.7054 800.88551 552.0916 704.97315 58.17637 92.11231 13 36432 0 1027.9992 -162070.9 0 -162070.9 397709.6 1736.4434 798.09329 549.4609 708.58521 59.407719 94.16576 14 36432 0 1027.3024 -162070.94 0 -162070.94 397709.6 1736.8114 796.90151 548.19431 710.84261 60.177691 95.472346 15 36432 0 1026.9932 -162070.95 0 -162070.95 397709.6 1736.4674 795.96971 548.54257 711.67769 60.697865 96.385947 16 36432 0 1026.2354 -162070.97 0 -162070.97 397709.6 1736.0479 794.29009 548.36828 713.46535 61.679446 98.140469 17 36432 0 1024.8449 -162071 0 -162071 397709.6 1735.7846 792.19474 546.55538 716.11275 62.642469 99.799931 18 36432 0 1023.0119 -162071.03 0 -162071.03 397709.6 1735.0787 788.78513 545.17185 719.92235 64.138573 102.33887 19 36432 0 1022.026 -162071.06 0 -162071.06 397709.6 1733.5273 786.7378 545.81299 720.66207 64.885356 103.55466 20 36432 0 1021.8327 -162071.07 0 -162071.07 397709.6 1732.9705 786.20609 546.32155 720.61849 65.239073 104.06433 21 36432 0 1020.4126 -162071.09 0 -162071.09 397709.6 1732.6517 783.82457 544.7615 723.21962 66.273491 105.5471 22 36432 0 1018.1206 -162071.11 0 -162071.11 397709.6 1731.9918 779.58725 542.78284 728.05261 68.674284 108.94712 23 36432 0 1015.989 -162071.16 0 -162071.16 397709.6 1729.7101 775.31367 542.94314 730.95871 70.761274 111.86864 24 36432 0 1013.794 -162071.2 0 -162071.2 397709.6 1727.9925 770.87394 542.51549 734.75541 72.622951 114.40114 25 36432 0 1012.0034 -162071.23 0 -162071.23 397709.6 1727.007 767.27922 541.72393 738.45225 74.546357 116.95225 26 36432 0 1009.4901 -162071.28 0 -162071.28 397709.6 1725.8109 762.66833 539.99104 742.94732 76.642053 119.66882 27 36432 0 1007.4968 -162071.31 0 -162071.31 397709.6 1725.5349 758.82536 538.13005 747.55371 78.827443 122.41164 28 36432 0 1005.0862 -162071.33 0 -162071.33 397709.6 1725.3102 753.89853 536.05001 753.32585 81.544096 125.56302 29 36432 0 1002.7294 -162071.36 0 -162071.36 397709.6 1724.6279 748.40367 535.15677 759.01964 84.578902 129.03994 30 36432 0 1001.895 -162071.39 0 -162071.39 397709.6 1723.4432 746.81336 535.42831 759.46937 85.040734 129.50837 31 36432 0 1001.2451 -162071.4 0 -162071.4 397709.6 1722.743 745.75085 535.24151 759.86592 84.935273 129.20628 32 36432 0 1000.8866 -162071.41 0 -162071.41 397709.6 1722.2006 745.10839 535.35085 759.84171 84.942135 129.1012 33 36432 0 1000.6886 -162071.42 0 -162071.42 397709.6 1721.7954 744.7318 535.53856 759.63466 84.904496 128.90453 34 36432 0 1000.2492 -162071.42 0 -162071.42 397709.6 1721.53 744.17387 535.04359 759.76428 84.86482 128.64472 35 36432 0 999.56661 -162071.43 0 -162071.43 397709.6 1720.6427 742.86372 535.19339 759.49655 84.678183 127.64161 36 36432 0 998.7448 -162071.44 0 -162071.44 397709.6 1719.8414 741.48927 534.90376 759.41476 84.672124 126.78919 37 36432 0 997.63373 -162071.45 0 -162071.45 397709.6 1719.1683 739.4918 534.24108 759.80902 84.617316 125.23444 38 36432 0 997.17754 -162071.46 0 -162071.46 397709.6 1719.2196 738.55308 533.75991 760.42558 84.768993 124.4921 39 36432 0 995.59102 -162071.48 0 -162071.48 397709.6 1719.5747 736.02848 531.16993 762.21426 85.699274 122.862 40 36432 0 993.97352 -162071.51 0 -162071.51 397709.6 1720.3061 732.62747 528.98702 764.46676 86.945504 119.58572 41 36432 0 993.29917 -162071.53 0 -162071.53 397709.6 1720.1564 731.08305 528.65802 765.15788 87.556663 118.71611 42 36432 0 992.48355 -162071.54 0 -162071.54 397709.6 1719.505 729.84792 528.09777 765.34338 87.916885 118.9497 43 36432 0 992.14763 -162071.55 0 -162071.55 397709.6 1718.9142 729.10794 528.42073 765.22019 88.072834 118.94905 44 36432 0 991.91233 -162071.56 0 -162071.56 397709.6 1718.1214 728.38584 529.22975 764.89751 88.589225 119.33994 45 36432 0 991.64309 -162071.56 0 -162071.56 397709.6 1717.8425 727.83786 529.24893 765.03673 88.884402 119.48388 46 36432 0 991.35287 -162071.57 0 -162071.57 397709.6 1717.8891 727.43294 528.73654 765.43133 89.117199 119.57685 47 36432 0 991.32939 -162071.57 0 -162071.57 397709.6 1717.7828 727.1876 529.0178 765.39916 89.39229 119.66633 48 36432 0 990.9309 -162071.58 0 -162071.58 397709.6 1717.6622 726.28544 528.84505 766.03447 90.43524 120.07224 49 36432 0 990.4733 -162071.58 0 -162071.58 397709.6 1717.7211 725.37525 528.32351 766.93609 91.31191 120.28035 50 36432 0 989.75809 -162071.59 0 -162071.59 397709.6 1717.5832 723.64067 528.05045 768.18953 93.296491 120.76805 51 36432 0 988.78544 -162071.6 0 -162071.6 397709.6 1717.5626 721.21103 527.58271 769.96537 95.948987 121.22944 52 36432 0 987.71841 -162071.61 0 -162071.61 397709.6 1717.3762 719.1068 526.67221 771.37468 97.583031 121.26206 53 36432 0 987.37283 -162071.62 0 -162071.62 397709.6 1717.2942 718.47904 526.34527 771.76349 97.972715 121.22138 54 36432 0 987.21981 -162071.62 0 -162071.62 397709.6 1717.2605 718.2064 526.19253 771.7129 97.843961 120.75158 55 36432 0 986.98096 -162071.63 0 -162071.63 397709.6 1717.2647 717.83992 525.83827 771.75161 97.667827 120.07162 56 36432 0 986.42849 -162071.63 0 -162071.63 397709.6 1717.068 716.91261 525.30491 771.52038 96.869867 117.45296 57 36432 0 985.67327 -162071.64 0 -162071.64 397709.6 1716.5684 715.72482 524.72656 770.93852 95.831682 113.75022 58 36432 0 985.31302 -162071.65 0 -162071.65 397709.6 1716.7219 715.24009 523.97709 771.21112 95.543787 112.41381 59 36432 0 984.864 -162071.65 0 -162071.65 397709.6 1717.2371 714.29267 523.06218 771.92654 95.304829 109.86134 60 36432 0 984.47453 -162071.66 0 -162071.66 397709.6 1717.3681 713.25013 522.80533 772.27414 95.06151 106.73913 61 36432 0 984.0964 -162071.67 0 -162071.67 397709.6 1716.983 712.374 522.93225 772.28014 95.174396 104.81729 62 36432 0 983.8636 -162071.67 0 -162071.67 397709.6 1716.8715 711.69978 523.01949 772.44326 95.369067 103.84296 63 36432 0 983.30762 -162071.68 0 -162071.68 397709.6 1716.6489 710.44279 522.83113 772.7343 96.056805 102.7041 64 36432 0 982.9113 -162071.69 0 -162071.69 397709.6 1716.5223 709.61166 522.59993 772.82706 96.595461 102.24158 65 36432 0 982.4843 -162071.69 0 -162071.69 397709.6 1716.8802 708.48056 522.09213 773.51403 97.38049 101.62082 66 36432 0 982.16169 -162071.69 0 -162071.69 397709.6 1717.0068 707.8759 521.6024 774.03323 97.778772 101.39651 67 36432 0 982.06892 -162071.7 0 -162071.7 397709.6 1716.6985 707.77367 521.7346 773.97338 97.880727 101.29695 68 36432 0 982.08286 -162071.7 0 -162071.7 397709.6 1716.4785 707.70059 522.06951 773.99096 98.092474 101.2389 69 36432 0 981.93219 -162071.7 0 -162071.7 397709.6 1716.5148 707.46189 521.81989 774.29849 98.373231 101.11354 70 36432 0 981.73873 -162071.7 0 -162071.7 397709.6 1716.6567 707.20004 521.35949 774.62488 98.619786 101.02485 71 36432 0 981.56118 -162071.7 0 -162071.7 397709.6 1716.8526 706.84189 520.98899 774.97022 98.909678 100.82614 72 36432 0 981.07683 -162071.71 0 -162071.71 397709.6 1717.0064 705.86543 520.35863 775.73992 99.883225 100.30158 73 36432 0 979.58133 -162071.72 0 -162071.72 397709.6 1716.7953 702.77597 519.17273 777.35367 102.78523 98.211638 74 36432 0 977.91363 -162071.73 0 -162071.73 397709.6 1716.7088 699.18598 517.84613 779.44239 106.03788 95.72674 75 36432 0 977.14659 -162071.74 0 -162071.74 397709.6 1716.8319 697.78442 516.82349 780.64694 107.02408 94.433471 76 36432 0 976.37907 -162071.74 0 -162071.74 397709.6 1716.6581 696.16903 516.31008 781.42303 108.00529 92.434995 77 36432 0 976.10517 -162071.75 0 -162071.75 397709.6 1716.2716 695.52494 516.51893 781.48008 108.3067 91.013728 78 36432 0 975.55456 -162071.76 0 -162071.76 397709.6 1716.1812 694.52162 515.96085 782.06657 108.48067 88.615607 79 36432 0 975.26455 -162071.76 0 -162071.76 397709.6 1716.3846 694.02697 515.38209 782.449 108.39085 87.469805 80 36432 0 975.04075 -162071.77 0 -162071.77 397709.6 1716.3025 693.55677 515.26302 782.23066 108.09243 85.785497 81 36432 0 974.88871 -162071.77 0 -162071.77 397709.6 1716.0873 693.35156 515.22728 781.90354 107.84757 84.877499 82 36432 0 974.76756 -162071.78 0 -162071.78 397709.6 1715.8617 693.16885 515.27212 781.61737 107.39693 83.498889 83 36432 0 974.58014 -162071.78 0 -162071.78 397709.6 1715.7647 692.85164 515.1241 781.43097 107.02653 82.314652 84 36432 0 974.35891 -162071.78 0 -162071.78 397709.6 1715.6932 692.54322 514.84032 781.26174 106.59238 81.031924 85 36432 0 974.25344 -162071.78 0 -162071.78 397709.6 1715.6986 692.42318 514.63856 781.25335 106.318 80.239939 86 36432 0 974.10449 -162071.79 0 -162071.79 397709.6 1715.5132 692.33463 514.46566 781.05884 105.77929 78.701319 87 36432 0 973.96357 -162071.79 0 -162071.79 397709.6 1715.2768 692.21054 514.40333 780.78851 105.34055 77.288687 88 36432 0 973.73833 -162071.79 0 -162071.79 397709.6 1715.2838 691.95518 513.97604 780.73948 105.01077 76.169162 89 36432 0 973.56926 -162071.79 0 -162071.79 397709.6 1715.2236 691.81084 513.67335 780.71356 104.83057 75.309086 90 36432 0 973.17172 -162071.8 0 -162071.8 397709.6 1714.9064 691.28623 513.32251 780.33441 104.48954 73.372844 91 36432 0 972.49301 -162071.8 0 -162071.8 397709.6 1714.4659 690.39074 512.62238 779.97285 104.0806 70.356398 92 36432 0 972.09121 -162071.8 0 -162071.8 397709.6 1714.4266 689.85834 511.98873 780.21236 104.00189 69.068105 93 36432 0 971.76145 -162071.81 0 -162071.81 397709.6 1714.201 689.38067 511.70271 780.24711 103.98058 67.879395 94 36432 0 971.47605 -162071.81 0 -162071.81 397709.6 1713.6859 689.11726 511.62501 780.23706 104.09154 66.861155 95 36432 0 971.09669 -162071.82 0 -162071.82 397709.6 1713.5529 688.69421 511.04299 780.60659 104.22287 66.125899 96 36432 0 970.79729 -162071.82 0 -162071.82 397709.6 1713.4345 688.28731 510.67007 780.90065 104.46459 65.729691 97 36432 0 970.54504 -162071.82 0 -162071.82 397709.6 1713.201 687.96465 510.46948 780.95952 104.70909 65.525884 98 36432 0 970.37715 -162071.82 0 -162071.82 397709.6 1713.072 687.75387 510.30552 781.092 104.9485 65.524795 99 36432 0 970.19614 -162071.83 0 -162071.83 397709.6 1712.978 687.51072 510.09972 781.26801 105.20015 65.505822 100 36432 0 969.95218 -162071.83 0 -162071.83 397709.6 1712.8448 687.16764 509.84408 781.43318 105.54633 65.580956 101 36432 0 969.52026 -162071.83 0 -162071.83 397709.6 1712.6944 686.47415 509.39229 781.90172 106.2101 65.627386 102 36432 0 968.89931 -162071.83 0 -162071.83 397709.6 1712.4705 685.59898 508.62842 782.66282 107.06181 65.667154 103 36432 0 968.5769 -162071.84 0 -162071.84 397709.6 1712.1198 685.29458 508.31629 782.95308 107.35868 65.600172 104 36432 0 968.42032 -162071.84 0 -162071.84 397709.6 1711.8215 685.13513 508.30429 783.13897 107.47852 65.408179 105 36432 0 968.24333 -162071.84 0 -162071.84 397709.6 1711.665 684.93318 508.13177 783.33101 107.54776 65.194784 106 36432 0 968.04732 -162071.84 0 -162071.84 397709.6 1711.6531 684.72342 507.76539 783.54897 107.49746 64.790201 107 36432 0 967.85942 -162071.84 0 -162071.84 397709.6 1711.6704 684.51195 507.39588 783.74041 107.4027 64.360428 108 36432 0 967.71453 -162071.84 0 -162071.84 397709.6 1711.5275 684.30849 507.30758 783.72595 107.27006 63.927839 109 36432 0 967.63678 -162071.84 0 -162071.84 397709.6 1711.3422 684.16346 507.40471 783.57361 107.15654 63.611952 110 36432 0 967.50457 -162071.84 0 -162071.84 397709.6 1711.3276 683.97329 507.21283 783.59298 107.02801 63.315265 111 36432 0 967.40776 -162071.85 0 -162071.85 397709.6 1711.282 683.85721 507.08411 783.60285 106.84644 62.96295 112 36432 0 967.19102 -162071.85 0 -162071.85 397709.6 1711.1289 683.50491 506.93925 783.37863 106.31789 61.977419 113 36432 0 966.85784 -162071.85 0 -162071.85 397709.6 1710.9698 682.98252 506.62121 783.13404 105.33417 60.199607 114 36432 0 966.58021 -162071.85 0 -162071.85 397709.6 1710.9079 682.67934 506.15342 783.19701 104.5427 58.842696 115 36432 0 966.43862 -162071.85 0 -162071.85 397709.6 1710.7881 682.54051 505.98727 783.12946 104.15706 58.214723 116 36432 0 966.45099 -162071.85 0 -162071.85 397709.6 1710.5847 682.60015 506.16818 783.00513 104.11365 58.220378 117 36432 0 966.41428 -162071.85 0 -162071.85 397709.6 1710.5487 682.62596 506.06818 783.16673 104.06514 58.273685 118 36432 0 966.36688 -162071.85 0 -162071.85 397709.6 1710.6032 682.57751 505.91995 783.28081 104.072 58.302892 119 36432 0 966.34606 -162071.85 0 -162071.85 397709.6 1710.5754 682.54991 505.9129 783.28251 104.09773 58.348266 120 36432 0 966.26199 -162071.85 0 -162071.85 397709.6 1710.5768 682.43095 505.77822 783.4062 104.17007 58.528134 121 36432 0 966.01906 -162071.86 0 -162071.86 397709.6 1710.3812 682.11263 505.56339 783.73813 104.42369 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397709.6 1697.3563 669.38701 491.01005 803.17067 13.784097 32.519478 516 36432 0 952.58424 -162071.91 0 -162071.91 397709.6 1697.3564 669.38648 491.00987 803.1705 13.782064 32.518535 517 36432 0 952.58394 -162071.91 0 -162071.91 397709.6 1697.3568 669.38589 491.00918 803.17099 13.780467 32.517901 518 36432 0 952.5836 -162071.91 0 -162071.91 397709.6 1697.3567 669.38525 491.00885 803.17085 13.779128 32.51738 519 36432 0 952.58294 -162071.91 0 -162071.91 397709.6 1697.3566 669.38409 491.00814 803.171 13.775791 32.515797 520 36432 0 952.582 -162071.91 0 -162071.91 397709.6 1697.3564 669.38296 491.00662 803.17185 13.771725 32.514094 521 36432 0 952.58112 -162071.91 0 -162071.91 397709.6 1697.3562 669.3816 491.00555 803.1721 13.767389 32.511652 522 36432 0 952.58049 -162071.91 0 -162071.91 397709.6 1697.3562 669.3801 491.00514 803.17183 13.763273 32.509846 523 36432 0 952.57888 -162071.91 0 -162071.91 397709.6 1697.3569 669.37734 491.00244 803.17288 13.754406 32.505541 524 36432 0 952.57716 -162071.91 0 -162071.91 397709.6 1697.3572 669.37445 490.99988 803.17363 13.743886 32.499936 525 36432 0 952.57592 -162071.91 0 -162071.91 397709.6 1697.3566 669.37256 490.99857 803.17363 13.734889 32.496267 526 36432 0 952.57449 -162071.91 0 -162071.91 397709.6 1697.356 669.3711 490.99633 803.17434 13.725247 32.491565 527 36432 0 952.57201 -162071.91 0 -162071.91 397709.6 1697.3554 669.36844 490.99224 803.17538 13.710766 32.485803 528 36432 0 952.57021 -162071.91 0 -162071.91 397709.6 1697.354 669.36614 490.99048 803.17418 13.699953 32.481868 529 36432 0 952.56618 -162071.91 0 -162071.91 397709.6 1697.3509 669.36215 490.98545 803.17267 13.675775 32.473247 530 36432 0 952.56375 -162071.91 0 -162071.91 397709.6 1697.3496 669.35994 490.98172 803.17282 13.661353 32.468381 531 36432 0 952.56361 -162071.91 0 -162071.91 397709.6 1697.3498 669.36004 490.98099 803.1737 13.661191 32.468562 532 36432 0 952.56352 -162071.91 0 -162071.91 397709.6 1697.3499 669.36007 490.98063 803.17398 13.66106 32.468651 533 36432 0 952.56356 -162071.91 0 -162071.91 397709.6 1697.35 669.35992 490.98072 803.17391 13.660837 32.468611 534 36432 0 952.56352 -162071.91 0 -162071.91 397709.6 1697.3503 669.35972 490.98057 803.17402 13.660504 32.468608 535 36432 0 952.5634 -162071.91 0 -162071.91 397709.6 1697.3507 669.35928 490.98017 803.17424 13.659773 32.46841 536 36432 0 952.56332 -162071.91 0 -162071.91 397709.6 1697.3508 669.35913 490.98005 803.17427 13.659236 32.468355 537 36432 0 952.56314 -162071.91 0 -162071.91 397709.6 1697.3508 669.35887 490.97972 803.17447 13.658364 32.46813 538 36432 0 952.56314 -162071.91 0 -162071.91 397709.6 1697.3508 669.35887 490.97972 803.17447 13.658364 32.46813 Loop time of 890.445 on 2 procs for 538 steps with 36432 atoms 84.1% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -162068.819184747 -162071.914399734 -162071.914399734 Force two-norm initial, final = 4.5088717 0.000408142 Force max component initial, final = 0.50774047 3.5733527e-05 Final line search alpha, max atom move = 0.0625 2.2333454e-06 Iterations, force evaluations = 538 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 755.21 | 802.39 | 849.57 | 166.6 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 39.841 | 87.001 | 134.16 | 505.6 | 9.77 Output | 0.10801 | 0.13111 | 0.1542 | 6.4 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9249 | | | 0.10 Nlocal: 18216 ave 18216 max 18216 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 17637 ave 17640 max 17634 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: 1.57738e+06 ave 1.57745e+06 max 1.5773e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 3154752 Ave neighs/atom = 86.592885 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 = 30 44 10 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 : 538 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) = 19.18 | 19.18 | 19.18 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 538 36432 0 952.56314 -162071.91 0 -162071.91 397709.6 1697.3508 669.35887 490.97972 803.17447 13.658364 32.46813 539 36432 0 436.47168 -162071.96 0 -162071.96 397776.56 1117.023 181.12566 11.266357 797.36887 -0.058791756 15.170286 540 36432 0 77.281598 -162071.99 0 -162071.99 397823.19 669.52682 -140.1663 -297.51572 788.13116 -1.3698327 4.3067979 541 36432 0 -29.122344 -162072.02 0 -162072.02 397836.95 436.36947 -193.00413 -330.73237 771.21329 1.2809198 -0.60129283 542 36432 0 21.750002 -162072.04 0 -162072.04 397830.26 361.41131 -90.499365 -205.66194 745.92032 -1.4920958 -0.91537103 543 36432 0 -18.03683 -162072.06 0 -162072.06 397835.38 228.83272 -93.856255 -189.08695 716.14252 3.3858669 0.86539538 544 36432 0 15.94831 -162072.08 0 -162072.08 397830.92 194.85685 -34.347808 -112.66411 683.23847 -6.4548457 -2.5168555 545 36432 0 -15.884798 -162072.09 0 -162072.09 397835.01 113.30713 -48.542221 -112.4193 647.72536 14.393026 5.2640166 546 36432 0 17.214255 -162072.1 0 -162072.1 397830.67 111.08276 -3.4379017 -56.002096 610.52643 -33.712092 -12.58267 547 36432 0 -13.890953 -162072.11 0 -162072.11 397834.68 52.679946 -26.166663 -68.186142 571.79878 69.367037 26.033723 548 36432 0 -10.906414 -162072.13 0 -162072.13 397834.26 34.782504 -16.63969 -50.862056 532.64968 -23.468083 -8.7787975 549 36432 0 11.060705 -162072.13 0 -162072.13 397831.37 43.398182 8.6673833 -18.883449 492.16446 29.270732 11.141033 550 36432 0 -8.7585755 -162072.14 0 -162072.14 397833.91 16.826351 -9.7016166 -33.400461 451.03068 -62.494242 -23.418587 551 36432 0 -8.6289306 -162072.15 0 -162072.15 397833.86 10.460715 -8.6295941 -27.717912 409.4621 16.370924 6.2231596 552 36432 0 13.190911 -162072.16 0 -162072.16 397831 29.886372 13.27364 -3.5872802 367.61559 -31.841688 -11.832897 553 36432 0 -11.615741 -162072.16 0 -162072.16 397834.2 2.3542467 -11.652019 -25.54945 325.4075 75.945474 28.603986 554 36432 0 -20.851616 -162072.17 0 -162072.17 397835.37 -8.4400599 -21.019681 -33.095108 283.30419 52.552526 19.759045 555 36432 0 -1.5127439 -162072.17 0 -162072.17 397832.85 11.241278 -1.68517 -14.09434 275.213 -25.595749 -9.5717999 556 36432 0 34.792228 -162072.17 0 -162072.17 397828.1 45.887688 34.626635 23.862362 233.0564 -13.417314 -4.8455663 557 36432 0 -66.516048 -162072.17 0 -162072.17 397841.27 -56.890517 -66.69075 -75.966878 211.85479 48.959608 18.208936 558 36432 0 -111.94514 -162072.18 0 -162072.18 397847.15 -103.99956 -112.09441 -119.74144 169.71929 17.150566 6.0239192 559 36432 0 -4.7711366 -162072.18 0 -162072.18 397833.21 3.1406 -4.8777842 -12.576225 164.77413 -9.022469 -3.386648 560 36432 0 40.774432 -162072.18 0 -162072.18 397827.28 47.267394 40.706476 34.349424 143.6925 40.144649 15.344225 561 36432 0 41.201114 -162072.18 0 -162072.18 397827.2 45.953803 41.168049 36.481488 101.57755 4.3437433 1.8687146 562 36432 0 -27.590273 -162072.18 0 -162072.18 397836.15 -22.988125 -27.647678 -32.135016 96.27964 -7.3030011 -2.8480776 563 36432 0 -45.776773 -162072.18 0 -162072.18 397838.5 -43.569003 -45.812915 -47.948401 54.055491 45.665099 16.905082 564 36432 0 -16.075623 -162072.18 0 -162072.18 397834.62 -15.638627 -16.072833 -16.515408 11.905073 21.364698 7.8381965 565 36432 0 -6.8909728 -162072.18 0 -162072.18 397833.42 -6.3086411 -6.8877273 -7.4765501 11.715481 1.8837383 0.59591818 566 36432 0 -1.3080294 -162072.18 0 -162072.18 397832.69 -0.72522602 -1.3041362 -1.8947259 11.425671 -0.53967104 -0.24130026 567 36432 0 4.0629561 -162072.18 0 -162072.18 397832 4.5381368 4.0634935 3.5872381 10.110254 2.3160434 0.95863691 568 36432 0 5.459707 -162072.18 0 -162072.18 397831.81 5.6471587 5.4424797 5.2894827 4.8562644 -2.7671042 -0.82514463 569 36432 0 -0.27725722 -162072.18 0 -162072.18 397832.56 -0.26275862 -0.30128 -0.26773302 2.2197143 -0.0039147229 0.082244649 570 36432 0 1.4073984 -162072.18 0 -162072.18 397832.34 1.4921227 1.4146214 1.3154512 1.5446 0.12091523 -0.33113344 571 36432 0 -1.2220115 -162072.18 0 -162072.18 397832.68 -1.0273145 -1.1682651 -1.4704548 0.19116332 -0.22011039 -0.14581581 572 36432 0 -0.95012194 -162072.18 0 -162072.18 397832.64 -0.75249889 -0.89198569 -1.2058812 -0.1429452 -0.032713164 0.038467178 573 36432 0 -0.2442198 -162072.18 0 -162072.18 397832.55 -0.070719063 -0.19372636 -0.46821398 -0.13453379 0.0011989459 0.023393447 574 36432 0 0.22320784 -162072.18 0 -162072.18 397832.49 0.34266185 0.25626292 0.07069876 -0.11556255 -0.0080531561 -0.013122857 575 36432 0 0.20166449 -162072.18 0 -162072.18 397832.49 0.20409673 0.19769203 0.20320472 -0.073685019 0.018387886 -0.024280218 576 36432 0 0.20166449 -162072.18 0 -162072.18 397832.49 0.20409673 0.19769203 0.20320472 -0.073685019 0.018387886 -0.024280218 Loop time of 55.9389 on 2 procs for 38 steps with 36432 atoms 82.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -162071.914399734 -162072.183324336 -162072.183324336 Force two-norm initial, final = 488.95841 0.11203768 Force max component initial, final = 421.3348 0.050642381 Final line search alpha, max atom move = 9.6417515e-07 4.8828125e-08 Iterations, force evaluations = 38 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.067 | 49.951 | 53.836 | 55.0 | 89.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.8781 | 5.7571 | 9.6361 | 161.7 | 10.29 Output | 0.0068153 | 0.007165 | 0.0075148 | 0.4 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2235 | | | 0.40 Nlocal: 18216 ave 18216 max 18216 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 17632 ave 17642 max 17622 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: 1.57664e+06 ave 1.57668e+06 max 1.57661e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 3153288 Ave neighs/atom = 86.552701 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:15:47