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 (278.27474 420.67537 83.098967) with tilt (0 -0.41434112 0) 2 by 2 by 1 MPI processor grid reading atoms ... 647280 atoms reading velocities ... 647280 velocities read_data CPU = 2.481 seconds Changing box ... triclinic box = (0 0 0) to (278.27474 420.67537 83.098967) with tilt (0 -0.41434112 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_534993486058_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 86 130 26 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) = 106.6 | 106.7 | 106.7 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 647280 0 178.26048 -3734546.2 0 -3734546.2 9727841.8 298.67197 147.89421 88.215254 128.26946 4.0301958 -8.030405 1 647280 0 180.77629 -3734561.3 0 -3734561.3 9727841.8 294.19304 148.17706 99.958766 119.27753 4.6098969 -15.025732 2 647280 0 178.95979 -3734568.4 0 -3734568.4 9727841.8 288.60072 146.40413 101.87451 113.59764 5.0670288 -16.212692 3 647280 0 175.48597 -3734572.1 0 -3734572.1 9727841.8 286.39296 142.84123 97.223708 115.82011 5.3642799 -16.426671 4 647280 0 175.11449 -3734575 0 -3734575 9727841.8 286.18305 144.07827 95.082144 115.60166 4.7458501 -16.666962 5 647280 0 174.51963 -3734576.5 0 -3734576.5 9727841.8 284.63895 144.04506 94.874869 114.46659 4.5356879 -16.791906 6 647280 0 173.96479 -3734577.8 0 -3734577.8 9727841.8 282.70962 143.29595 95.888811 112.78789 4.6636341 -17.216488 7 647280 0 173.70595 -3734578.6 0 -3734578.6 9727841.8 281.57018 142.80417 96.743515 111.9039 4.905531 -17.786176 8 647280 0 173.33828 -3734579.5 0 -3734579.5 9727841.8 280.36458 142.59766 97.052594 110.65856 4.8595832 -18.322633 9 647280 0 172.67938 -3734580.4 0 -3734580.4 9727841.8 279.69768 142.26057 96.079906 110.633 4.4341903 -17.955668 10 647280 0 172.42821 -3734580.6 0 -3734580.6 9727841.8 279.50419 142.09808 95.68237 110.81364 4.4654883 -17.92918 11 647280 0 172.31249 -3734580.7 0 -3734580.7 9727841.8 279.27335 142.06374 95.600383 110.68801 4.3033895 -17.811842 12 647280 0 172.08567 -3734581 0 -3734581 9727841.8 278.70609 141.91063 95.64029 110.2341 4.3996443 -17.96795 13 647280 0 171.60572 -3734581.3 0 -3734581.3 9727841.8 277.84541 141.50446 95.467299 109.69892 4.3247408 -18.00972 14 647280 0 171.35244 -3734581.5 0 -3734581.5 9727841.8 277.71747 141.178 95.161846 109.92706 4.2094914 -17.909215 15 647280 0 171.10334 -3734581.7 0 -3734581.7 9727841.8 277.61782 140.79496 94.897252 110.20552 4.269566 -17.995285 16 647280 0 170.94691 -3734581.8 0 -3734581.8 9727841.8 277.52359 140.53704 94.780089 110.2729 4.1739846 -17.992826 17 647280 0 170.93813 -3734581.9 0 -3734581.9 9727841.8 277.3785 140.61892 94.816984 110.04859 4.1369899 -17.981489 18 647280 0 170.85453 -3734582 0 -3734582 9727841.8 277.21327 140.60641 94.743919 109.96183 4.2128604 -18.04768 19 647280 0 170.69956 -3734582.1 0 -3734582.1 9727841.8 276.9037 140.52147 94.673491 109.82473 4.1296159 -18.014018 20 647280 0 170.22626 -3734582.4 0 -3734582.4 9727841.8 275.84272 140.18729 94.648775 109.04288 4.1514658 -18.153623 21 647280 0 169.69551 -3734582.7 0 -3734582.7 9727841.8 275.35233 139.65592 94.078257 109.05489 4.1074069 -18.207169 22 647280 0 169.43217 -3734582.9 0 -3734582.9 9727841.8 275.13947 139.30998 93.847069 109.06728 4.1606677 -18.291748 23 647280 0 169.15528 -3734583 0 -3734583 9727841.8 274.98214 138.95655 93.527155 109.21826 4.09104 -18.333963 24 647280 0 169.06567 -3734583 0 -3734583 9727841.8 274.88837 138.88111 93.427522 109.23489 4.0342379 -18.317668 25 647280 0 169.05801 -3734583.1 0 -3734583.1 9727841.8 274.80549 138.89461 93.473934 109.126 4.0483413 -18.309064 26 647280 0 169.00631 -3734583.1 0 -3734583.1 9727841.8 274.70879 138.85868 93.451475 109.10293 4.0587697 -18.302279 27 647280 0 168.96061 -3734583.1 0 -3734583.1 9727841.8 274.52581 138.84729 93.508731 108.94964 4.104872 -18.337875 28 647280 0 168.89658 -3734583.2 0 -3734583.2 9727841.8 274.41378 138.79631 93.479663 108.87194 4.0789769 -18.320306 29 647280 0 168.45941 -3734583.3 0 -3734583.3 9727841.8 274.38479 138.24509 92.748362 109.4038 4.1155695 -18.322443 30 647280 0 168.28625 -3734583.4 0 -3734583.4 9727841.8 274.22795 138.02054 92.610259 109.42641 4.0484719 -18.293968 31 647280 0 168.20391 -3734583.5 0 -3734583.5 9727841.8 273.99157 137.92148 92.698675 109.29003 4.0820682 -18.336226 32 647280 0 168.19646 -3734583.5 0 -3734583.5 9727841.8 273.89135 137.92397 92.774066 109.16614 4.1247996 -18.365609 33 647280 0 168.16769 -3734583.5 0 -3734583.5 9727841.8 273.91628 137.91087 92.675918 109.22295 4.1007754 -18.343486 34 647280 0 168.12946 -3734583.6 0 -3734583.6 9727841.8 273.89392 137.88753 92.606932 109.24559 4.0954918 -18.346583 35 647280 0 168.10053 -3734583.6 0 -3734583.6 9727841.8 273.83266 137.88136 92.58757 109.19805 4.0531443 -18.333682 36 647280 0 167.92983 -3734583.6 0 -3734583.6 9727841.8 273.56981 137.77111 92.44856 109.04142 4.0902088 -18.42705 37 647280 0 167.61368 -3734583.7 0 -3734583.7 9727841.8 273.03893 137.58229 92.219825 108.71509 4.0416391 -18.511495 38 647280 0 167.56956 -3734583.7 0 -3734583.7 9727841.8 272.86356 137.55528 92.289857 108.53031 4.0081255 -18.513936 39 647280 0 167.48195 -3734583.8 0 -3734583.8 9727841.8 272.84345 137.44676 92.15565 108.61952 4.0424203 -18.532698 40 647280 0 167.43648 -3734583.8 0 -3734583.8 9727841.8 272.85441 137.37426 92.08075 108.69897 4.0114009 -18.495385 41 647280 0 167.37509 -3734583.8 0 -3734583.8 9727841.8 272.84655 137.25477 92.023953 108.76407 4.0727365 -18.530273 42 647280 0 167.26882 -3734583.9 0 -3734583.9 9727841.8 272.84544 137.0682 91.892831 108.90911 4.0296198 -18.474903 43 647280 0 167.18945 -3734583.9 0 -3734583.9 9727841.8 272.87238 136.93468 91.761288 109.04035 4.0337048 -18.446007 44 647280 0 167.1831 -3734583.9 0 -3734583.9 9727841.8 272.85703 136.93819 91.754073 109.02971 4.0738912 -18.469029 45 647280 0 167.18397 -3734583.9 0 -3734583.9 9727841.8 272.79692 136.96931 91.785686 108.96282 4.0431515 -18.443942 46 647280 0 167.18134 -3734583.9 0 -3734583.9 9727841.8 272.73297 136.99493 91.816126 108.89184 4.0627553 -18.462157 47 647280 0 167.16644 -3734584 0 -3734584 9727841.8 272.73005 136.97911 91.790151 108.91224 4.0766797 -18.477768 48 647280 0 167.1548 -3734584 0 -3734584 9727841.8 272.72876 136.9676 91.768029 108.92708 4.0566257 -18.46645 49 647280 0 167.12476 -3734584 0 -3734584 9727841.8 272.73062 136.93372 91.709952 108.96223 4.0721016 -18.483759 50 647280 0 167.08725 -3734584 0 -3734584 9727841.8 272.71321 136.89911 91.649418 108.99379 4.0597983 -18.48156 51 647280 0 167.08254 -3734584 0 -3734584 9727841.8 272.67576 136.90081 91.671055 108.96765 4.0425004 -18.465538 52 647280 0 167.08116 -3734584 0 -3734584 9727841.8 272.65009 136.9004 91.692999 108.93724 4.0654591 -18.476813 53 647280 0 167.0766 -3734584 0 -3734584 9727841.8 272.65819 136.89771 91.67389 108.94489 4.062265 -18.470078 54 647280 0 167.03782 -3734584 0 -3734584 9727841.8 272.59921 136.85933 91.654915 108.9342 4.1062867 -18.483868 55 647280 0 166.89687 -3734584 0 -3734584 9727841.8 272.46615 136.69382 91.53064 108.93667 4.1238747 -18.47979 56 647280 0 166.75569 -3734584.1 0 -3734584.1 9727841.8 272.39734 136.519 91.35073 108.98657 4.0804848 -18.452694 57 647280 0 166.66989 -3734584.1 0 -3734584.1 9727841.8 272.40279 136.41523 91.191644 109.09707 4.1194662 -18.468588 58 647280 0 166.58647 -3734584.2 0 -3734584.2 9727841.8 272.3552 136.30705 91.097181 109.1478 4.0891374 -18.469232 59 647280 0 166.58769 -3734584.2 0 -3734584.2 9727841.8 272.29258 136.31809 91.152422 109.07676 4.0774668 -18.47733 60 647280 0 166.59753 -3734584.2 0 -3734584.2 9727841.8 272.25633 136.36471 91.171555 109.0345 4.0784987 -18.47629 61 647280 0 166.61236 -3734584.2 0 -3734584.2 9727841.8 272.21622 136.42541 91.195459 108.94927 4.0990462 -18.501583 62 647280 0 166.60982 -3734584.2 0 -3734584.2 9727841.8 272.1643 136.46292 91.202239 108.88347 4.081435 -18.503654 63 647280 0 166.58401 -3734584.2 0 -3734584.2 9727841.8 272.13331 136.43468 91.184034 108.89334 4.0736178 -18.500043 64 647280 0 166.56375 -3734584.2 0 -3734584.2 9727841.8 272.12061 136.40011 91.17053 108.8987 4.081496 -18.510816 65 647280 0 166.54297 -3734584.2 0 -3734584.2 9727841.8 272.12645 136.36474 91.137718 108.92439 4.061541 -18.500437 66 647280 0 166.50788 -3734584.2 0 -3734584.2 9727841.8 272.13046 136.30868 91.084504 108.97011 4.0767665 -18.507898 67 647280 0 166.45718 -3734584.2 0 -3734584.2 9727841.8 272.08821 136.23263 91.05071 108.98852 4.0530011 -18.490154 68 647280 0 166.3866 -3734584.2 0 -3734584.2 9727841.8 272.04657 136.12624 90.98698 109.01397 4.0530716 -18.490274 69 647280 0 166.33366 -3734584.2 0 -3734584.2 9727841.8 272.03908 136.06332 90.898576 109.04345 4.089105 -18.512523 70 647280 0 166.29907 -3734584.3 0 -3734584.3 9727841.8 272.01897 136.0387 90.839544 109.04655 4.0734417 -18.49916 71 647280 0 166.25927 -3734584.3 0 -3734584.3 9727841.8 271.90621 136.01991 90.851677 108.97235 4.0561799 -18.501918 72 647280 0 166.22413 -3734584.3 0 -3734584.3 9727841.8 271.80647 136.01135 90.854568 108.89662 4.0780751 -18.536036 73 647280 0 166.21543 -3734584.3 0 -3734584.3 9727841.8 271.80142 136.02203 90.822833 108.88971 4.0703711 -18.534132 74 647280 0 166.21799 -3734584.3 0 -3734584.3 9727841.8 271.8082 136.03053 90.815242 108.89333 4.064512 -18.52578 75 647280 0 166.22396 -3734584.3 0 -3734584.3 9727841.8 271.81775 136.05717 90.796958 108.89583 4.0923776 -18.539754 76 647280 0 166.219 -3734584.3 0 -3734584.3 9727841.8 271.78804 136.06831 90.800658 108.87292 4.075049 -18.535271 77 647280 0 166.18942 -3734584.3 0 -3734584.3 9727841.8 271.7391 136.02841 90.800751 108.85424 4.0499333 -18.525062 78 647280 0 166.15951 -3734584.3 0 -3734584.3 9727841.8 271.71968 135.98592 90.772927 108.86541 4.070931 -18.542279 79 647280 0 166.1445 -3734584.3 0 -3734584.3 9727841.8 271.73332 135.96776 90.732417 108.89707 4.0763595 -18.540409 80 647280 0 166.14874 -3734584.3 0 -3734584.3 9727841.8 271.7318 135.97539 90.739038 108.8869 4.0574 -18.523175 81 647280 0 166.13825 -3734584.3 0 -3734584.3 9727841.8 271.73176 135.96098 90.722015 108.90274 4.0919884 -18.542937 82 647280 0 166.12571 -3734584.4 0 -3734584.4 9727841.8 271.72814 135.94178 90.707205 108.91429 4.1111124 -18.549201 83 647280 0 166.10393 -3734584.4 0 -3734584.4 9727841.8 271.70583 135.91121 90.694742 108.9054 4.0688 -18.51448 84 647280 0 166.02689 -3734584.4 0 -3734584.4 9727841.8 271.68238 135.81277 90.585507 108.96336 4.0739885 -18.518973 85 647280 0 165.87151 -3734584.4 0 -3734584.4 9727841.8 271.59927 135.63135 90.383924 109.05441 4.0974575 -18.546183 86 647280 0 165.8307 -3734584.4 0 -3734584.4 9727841.8 271.50927 135.59394 90.388895 108.98655 4.0668868 -18.531836 87 647280 0 165.81794 -3734584.4 0 -3734584.4 9727841.8 271.44105 135.6036 90.409161 108.90693 4.0849007 -18.55209 88 647280 0 165.8004 -3734584.5 0 -3734584.5 9727841.8 271.41336 135.62071 90.367118 108.89969 4.0803569 -18.543216 89 647280 0 165.78302 -3734584.5 0 -3734584.5 9727841.8 271.41261 135.6027 90.33375 108.91609 4.0796984 -18.536179 90 647280 0 165.76095 -3734584.5 0 -3734584.5 9727841.8 271.40154 135.57223 90.309074 108.92749 4.0896753 -18.546563 91 647280 0 165.75073 -3734584.5 0 -3734584.5 9727841.8 271.37915 135.56048 90.312547 108.91621 4.0788759 -18.544809 92 647280 0 165.74986 -3734584.5 0 -3734584.5 9727841.8 271.37011 135.56387 90.31561 108.90637 4.0844758 -18.549779 93 647280 0 165.70164 -3734584.5 0 -3734584.5 9727841.8 271.33313 135.5314 90.240398 108.91237 4.0582196 -18.551387 94 647280 0 165.65109 -3734584.5 0 -3734584.5 9727841.8 271.25455 135.51983 90.178889 108.85976 4.0351211 -18.561065 95 647280 0 165.6269 -3734584.5 0 -3734584.5 9727841.8 271.15662 135.52768 90.196391 108.75821 4.0634952 -18.583921 96 647280 0 165.51846 -3734584.5 0 -3734584.5 9727841.8 271.03625 135.41259 90.106532 108.74709 4.0923794 -18.614129 97 647280 0 165.46583 -3734584.5 0 -3734584.5 9727841.8 270.9635 135.34969 90.084298 108.70763 4.0597083 -18.605421 98 647280 0 165.46297 -3734584.6 0 -3734584.6 9727841.8 270.9599 135.35383 90.075185 108.69726 4.046434 -18.59103 99 647280 0 165.41724 -3734584.6 0 -3734584.6 9727841.8 270.97955 135.29594 89.976246 108.77785 4.0626529 -18.594798 100 647280 0 165.40032 -3734584.6 0 -3734584.6 9727841.8 270.96397 135.25243 89.984563 108.77113 4.0587655 -18.596467 101 647280 0 165.39846 -3734584.6 0 -3734584.6 9727841.8 270.95331 135.23952 90.002546 108.7642 4.0599478 -18.591888 102 647280 0 165.3928 -3734584.6 0 -3734584.6 9727841.8 270.96752 135.24009 89.970801 108.79778 4.0708057 -18.587842 103 647280 0 165.38553 -3734584.6 0 -3734584.6 9727841.8 270.97823 135.22708 89.951279 108.81254 4.0692483 -18.587289 104 647280 0 165.39543 -3734584.6 0 -3734584.6 9727841.8 270.96907 135.24191 89.975321 108.79194 4.0590312 -18.581394 105 647280 0 165.36903 -3734584.6 0 -3734584.6 9727841.8 270.98414 135.21098 89.91196 108.85362 4.0764347 -18.581976 106 647280 0 165.35045 -3734584.6 0 -3734584.6 9727841.8 271.00075 135.17708 89.873519 108.88542 4.0776555 -18.56777 107 647280 0 165.34893 -3734584.6 0 -3734584.6 9727841.8 270.96677 135.17515 89.904856 108.86283 4.08463 -18.573149 108 647280 0 165.33273 -3734584.6 0 -3734584.6 9727841.8 270.96444 135.14876 89.884978 108.87933 4.0868042 -18.570013 109 647280 0 165.31836 -3734584.6 0 -3734584.6 9727841.8 270.98546 135.12751 89.84211 108.90687 4.0856349 -18.56435 110 647280 0 165.32169 -3734584.6 0 -3734584.6 9727841.8 270.96339 135.15407 89.847601 108.89945 4.0817058 -18.57001 111 647280 0 165.31 -3734584.6 0 -3734584.6 9727841.8 270.94408 135.15813 89.827796 108.90257 4.0767869 -18.572981 112 647280 0 165.25697 -3734584.6 0 -3734584.6 9727841.8 270.93571 135.08459 89.750609 108.92583 4.0751931 -18.56651 113 647280 0 165.24001 -3734584.7 0 -3734584.7 9727841.8 270.89119 135.05692 89.771905 108.87485 4.0848824 -18.574198 114 647280 0 165.21878 -3734584.7 0 -3734584.7 9727841.8 270.85617 135.04329 89.756869 108.8799 4.0831776 -18.573274 115 647280 0 165.20158 -3734584.7 0 -3734584.7 9727841.8 270.84311 135.0266 89.735034 108.87995 4.0895758 -18.578081 116 647280 0 165.20084 -3734584.7 0 -3734584.7 9727841.8 270.83839 135.02788 89.736262 108.84754 4.0767779 -18.577044 117 647280 0 165.17602 -3734584.7 0 -3734584.7 9727841.8 270.82957 135.01128 89.687205 108.86801 4.0702885 -18.574837 118 647280 0 165.14496 -3734584.7 0 -3734584.7 9727841.8 270.80834 134.98223 89.644302 108.89749 4.0813061 -18.578909 119 647280 0 165.14252 -3734584.7 0 -3734584.7 9727841.8 270.7681 134.96619 89.693263 108.83083 4.0842816 -18.58601 120 647280 0 165.12262 -3734584.7 0 -3734584.7 9727841.8 270.74805 134.94141 89.678399 108.83083 4.08179 -18.585045 121 647280 0 165.08942 -3734584.7 0 -3734584.7 9727841.8 270.74613 134.91957 89.602546 108.89089 4.0865746 -18.583159 122 647280 0 165.09412 -3734584.7 0 -3734584.7 9727841.8 270.74636 134.92781 89.608192 108.87042 4.0781028 -18.58258 123 647280 0 165.09629 -3734584.7 0 -3734584.7 9727841.8 270.74281 134.92428 89.621767 108.85096 4.0739574 -18.584074 124 647280 0 165.07872 -3734584.7 0 -3734584.7 9727841.8 270.72828 134.90933 89.598565 108.87032 4.0859941 -18.586614 125 647280 0 165.07487 -3734584.7 0 -3734584.7 9727841.8 270.70062 134.90352 89.620482 108.83909 4.0837587 -18.586541 126 647280 0 165.07068 -3734584.7 0 -3734584.7 9727841.8 270.68513 134.88413 89.642788 108.77407 4.0627113 -18.596704 127 647280 0 164.97074 -3734584.7 0 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108.6703 4.0860795 -18.660903 1048 647280 0 158.67056 -3734586.2 0 -3734586.2 9727841.8 266.54686 127.48338 81.981447 108.6702 4.0858311 -18.660691 1049 647280 0 158.67012 -3734586.2 0 -3734586.2 9727841.8 266.54677 127.48283 81.980753 108.67039 4.0858666 -18.660629 1050 647280 0 158.66981 -3734586.2 0 -3734586.2 9727841.8 266.54663 127.48246 81.980349 108.67026 4.0858677 -18.660723 1051 647280 0 158.66971 -3734586.2 0 -3734586.2 9727841.8 266.54658 127.48237 81.980191 108.67024 4.0857504 -18.6606 1052 647280 0 158.66961 -3734586.2 0 -3734586.2 9727841.8 266.54654 127.48219 81.980111 108.67002 4.085952 -18.660793 1053 647280 0 158.66947 -3734586.2 0 -3734586.2 9727841.8 266.54644 127.48196 81.980009 108.6699 4.085812 -18.660771 1054 647280 0 158.66908 -3734586.2 0 -3734586.2 9727841.8 266.54645 127.48135 81.979449 108.66995 4.0858577 -18.660685 1055 647280 0 158.66902 -3734586.2 0 -3734586.2 9727841.8 266.54653 127.48116 81.979376 108.6698 4.0860266 -18.660894 1056 647280 0 158.66902 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81.979019 108.67027 4.0857797 -18.660724 1065 647280 0 158.66879 -3734586.2 0 -3734586.2 9727841.8 266.5464 127.48097 81.978987 108.67017 4.0858921 -18.660787 1066 647280 0 158.66877 -3734586.2 0 -3734586.2 9727841.8 266.5464 127.48093 81.978965 108.67018 4.0859107 -18.660799 1067 647280 0 158.66871 -3734586.2 0 -3734586.2 9727841.8 266.54643 127.48082 81.978876 108.67029 4.0858992 -18.660805 1068 647280 0 158.66864 -3734586.2 0 -3734586.2 9727841.8 266.54646 127.48071 81.978749 108.67044 4.0858938 -18.66078 1069 647280 0 158.66864 -3734586.2 0 -3734586.2 9727841.8 266.54647 127.4807 81.978737 108.67045 4.0859074 -18.660778 1070 647280 0 158.66865 -3734586.2 0 -3734586.2 9727841.8 266.54646 127.48072 81.978767 108.67042 4.0858946 -18.660777 1071 647280 0 158.66859 -3734586.2 0 -3734586.2 9727841.8 266.54638 127.4807 81.978674 108.67041 4.0859261 -18.660751 1072 647280 0 158.66861 -3734586.2 0 -3734586.2 9727841.8 266.54634 127.4807 81.978799 108.67016 4.0858975 -18.660857 1073 647280 0 158.66847 -3734586.2 0 -3734586.2 9727841.8 266.54625 127.4806 81.978554 108.67017 4.0858395 -18.660739 1074 647280 0 158.66831 -3734586.2 0 -3734586.2 9727841.8 266.54625 127.48038 81.978292 108.67023 4.0860749 -18.660882 1075 647280 0 158.66765 -3734586.2 0 -3734586.2 9727841.8 266.54612 127.47941 81.977418 108.67022 4.086048 -18.660999 1076 647280 0 158.66628 -3734586.2 0 -3734586.2 9727841.8 266.54557 127.47772 81.975545 108.67045 4.0854029 -18.660422 1077 647280 0 158.66345 -3734586.2 0 -3734586.2 9727841.8 266.54481 127.47406 81.971481 108.67132 4.0862291 -18.660664 1078 647280 0 158.66241 -3734586.2 0 -3734586.2 9727841.8 266.54468 127.47241 81.970127 108.67143 4.0859864 -18.660792 1079 647280 0 158.66147 -3734586.2 0 -3734586.2 9727841.8 266.54437 127.47108 81.968956 108.67149 4.0856127 -18.660518 1080 647280 0 158.65999 -3734586.2 0 -3734586.2 9727841.8 266.54379 127.46931 81.966875 108.67189 4.0863334 -18.660823 1081 647280 0 158.65762 -3734586.2 0 -3734586.2 9727841.8 266.54299 127.46636 81.963513 108.67236 4.0866815 -18.661049 1082 647280 0 158.65557 -3734586.2 0 -3734586.2 9727841.8 266.54261 127.46344 81.960666 108.6723 4.0854337 -18.660603 1083 647280 0 158.65341 -3734586.2 0 -3734586.2 9727841.8 266.5424 127.46031 81.957515 108.67225 4.0860905 -18.660976 1084 647280 0 158.64798 -3734586.2 0 -3734586.2 9727841.8 266.54056 127.45358 81.949794 108.6727 4.0865936 -18.660739 1085 647280 0 158.64483 -3734586.2 0 -3734586.2 9727841.8 266.53912 127.4496 81.945764 108.67252 4.0855122 -18.660221 1086 647280 0 158.64093 -3734586.2 0 -3734586.2 9727841.8 266.53813 127.44368 81.940975 108.67174 4.0863997 -18.661419 1087 647280 0 158.63772 -3734586.2 0 -3734586.2 9727841.8 266.53724 127.43941 81.936507 108.67218 4.0862959 -18.661135 1088 647280 0 158.63715 -3734586.2 0 -3734586.2 9727841.8 266.53706 127.43896 81.935438 108.67278 4.0856793 -18.660504 1089 647280 0 158.63708 -3734586.2 0 -3734586.2 9727841.8 266.53727 127.43872 81.935251 108.67272 4.0861707 -18.660863 1090 647280 0 158.63709 -3734586.2 0 -3734586.2 9727841.8 266.53724 127.43878 81.93526 108.67265 4.085908 -18.660686 1091 647280 0 158.63708 -3734586.2 0 -3734586.2 9727841.8 266.53719 127.43881 81.93524 108.67268 4.0859717 -18.660725 1092 647280 0 158.63707 -3734586.2 0 -3734586.2 9727841.8 266.53724 127.43873 81.935233 108.67268 4.0860373 -18.66078 1093 647280 0 158.63706 -3734586.2 0 -3734586.2 9727841.8 266.5372 127.43874 81.935231 108.67269 4.0859545 -18.660712 1094 647280 0 158.63703 -3734586.2 0 -3734586.2 9727841.8 266.5372 127.43871 81.935172 108.67269 4.0860904 -18.660782 1095 647280 0 158.63694 -3734586.2 0 -3734586.2 9727841.8 266.53731 127.43852 81.934993 108.67272 4.0859322 -18.660675 1096 647280 0 158.63684 -3734586.2 0 -3734586.2 9727841.8 266.53738 127.43833 81.934802 108.67278 4.0859127 -18.660639 1097 647280 0 158.63682 -3734586.2 0 -3734586.2 9727841.8 266.53732 127.43834 81.934797 108.67279 4.0860857 -18.660716 1098 647280 0 158.63678 -3734586.2 0 -3734586.2 9727841.8 266.53729 127.43826 81.934795 108.67275 4.0860354 -18.660642 1099 647280 0 158.63678 -3734586.2 0 -3734586.2 9727841.8 266.53729 127.43826 81.934795 108.67275 4.0860354 -18.660642 Loop time of 3565.64 on 4 procs for 1099 steps with 647280 atoms 99.7% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3734546.24693807 -3734586.167245 -3734586.167245 Force two-norm initial, final = 17.963656 0.0033179122 Force max component initial, final = 1.1117771 0.00022151259 Final line search alpha, max atom move = 0.0009765625 2.1632089e-07 Iterations, force evaluations = 1099 4805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3265.8 | 3335.2 | 3456.8 | 125.4 | 93.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 96.83 | 218.45 | 287.94 | 490.3 | 6.13 Output | 1.8632 | 1.8723 | 1.8947 | 1.0 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 10.08 | | | 0.28 Nlocal: 161820 ave 162120 max 161520 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 54048.5 ave 54342 max 53750 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 1.26214e+07 ave 1.26451e+07 max 1.25977e+07 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 50485680 Ave neighs/atom = 77.996663 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 = 86 130 26 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 : 1099 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) = 107.4 | 107.5 | 107.5 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 1099 647280 0 158.63678 -3734586.2 0 -3734586.2 9727841.8 266.53729 127.43826 81.934795 108.67275 4.0860354 -18.660642 1100 647280 0 29.89111 -3734586.2 0 -3734586.2 9728276 124.05325 3.2405426 -37.620461 107.95475 0.47278029 -6.3352285 1101 647280 0 -74.350459 -3734586.2 0 -3734586.2 9728627.6 -31.344012 -84.338374 -107.36899 104.0586 1.001536 12.725898 1102 647280 0 58.61248 -3734586.3 0 -3734586.3 9728178.9 39.026827 68.18133 68.629282 94.453783 -9.7318027 -6.0164157 1103 647280 0 48.902868 -3734586.3 0 -3734586.3 9728211.6 10.03454 63.936952 72.737113 87.579292 4.7507516 -4.0927748 1104 647280 0 -25.470123 -3734586.3 0 -3734586.3 9728462.5 -55.838705 -13.956086 -6.6155795 81.540073 -5.73376 -0.91530477 1105 647280 0 -18.1983 -3734586.3 0 -3734586.3 9728437.9 -8.7944339 -22.253403 -23.547063 56.591003 28.690041 18.065763 1106 647280 0 8.2837929 -3734586.3 0 -3734586.3 9728348.5 52.557284 -9.0765661 -18.629339 32.362815 0.41077368 6.518046 1107 647280 0 -8.9132755 -3734586.3 0 -3734586.3 9728406.5 22.281141 -20.241626 -28.779341 29.27486 -7.4840945 -9.8446788 1108 647280 0 -1.5205758 -3734586.3 0 -3734586.3 9728381.5 11.6601 -5.0613934 -11.160434 26.937893 17.831532 3.1606525 1109 647280 0 6.2662637 -3734586.3 0 -3734586.3 9728355.2 1.7986633 10.221643 6.7784843 24.455885 17.084197 8.292729 1110 647280 0 2.64914 -3734586.3 0 -3734586.3 9728367.4 -1.8559182 6.4399196 3.3634186 23.863025 -2.8763454 0.10572556 1111 647280 0 -17.330759 -3734586.3 0 -3734586.3 9728434.8 -16.987238 -17.548792 -17.456248 18.533256 -3.5384714 -6.7688996 1112 647280 0 -7.8092023 -3734586.3 0 -3734586.3 9728402.7 -3.3902428 -11.290853 -8.7465112 13.245622 7.0625461 -1.4556275 1113 647280 0 2.3859595 -3734586.3 0 -3734586.3 9728368.3 8.1070511 -2.041073 1.0919004 10.672714 2.0703026 -0.045756536 1114 647280 0 0.84764185 -3734586.3 0 -3734586.3 9728373.5 5.9995641 -3.0678085 -0.38883012 10.523033 -0.32404013 -0.49147259 1115 647280 0 -2.7531333 -3734586.3 0 -3734586.3 9728385.6 -0.72374575 -3.9268239 -3.6088302 9.6045679 1.3464752 1.4009644 1116 647280 0 0.59632362 -3734586.3 0 -3734586.3 9728374.3 0.39716276 1.3264845 0.06532357 8.6161907 -2.8311641 -0.90197945 1117 647280 0 5.5015168 -3734586.3 0 -3734586.3 9728357.8 1.5963184 9.3059818 5.6022501 6.5648878 -2.7729585 -2.3514638 1118 647280 0 3.6261056 -3734586.3 0 -3734586.3 9728364.1 -0.68819712 7.7100893 3.8564247 6.000412 0.05191231 -1.0307137 1119 647280 0 -2.7308215 -3734586.3 0 -3734586.3 9728385.5 -5.703031 0.069121882 -2.5585555 5.5626997 0.16550655 0.55609543 1120 647280 0 0.95982468 -3734586.3 0 -3734586.3 9728373.1 2.1712447 -0.19053092 0.89876026 4.0308209 -1.3928043 0.20647897 1121 647280 0 1.0242245 -3734586.3 0 -3734586.3 9728372.9 2.9160569 -0.7493895 0.90600612 3.6635835 -0.024899496 0.3453609 1122 647280 0 -1.4700924 -3734586.3 0 -3734586.3 9728381.3 -0.24011915 -2.5275366 -1.6426214 3.422378 0.086467312 -0.37683725 1123 647280 0 0.87731024 -3734586.3 0 -3734586.3 9728373.4 0.8811458 1.1100157 0.6407692 2.9146951 -0.11895549 -0.077132431 1124 647280 0 -1.3826385 -3734586.3 0 -3734586.3 9728381 -1.870036 -0.71825362 -1.5596258 2.3532182 0.6448695 0.48154044 1125 647280 0 -2.9560139 -3734586.3 0 -3734586.3 9728386.3 -4.1414664 -1.730958 -2.9956172 1.2110649 -0.19746133 0.30419933 1126 647280 0 -0.71662985 -3734586.3 0 -3734586.3 9728378.7 -2.020864 0.55084994 -0.67987547 0.62172351 -0.282984 0.018354573 1127 647280 0 -0.11755239 -3734586.3 0 -3734586.3 9728376.7 -1.2352755 0.95996785 -0.077349551 0.5904399 0.13981501 0.088773922 1128 647280 0 0.36211448 -3734586.3 0 -3734586.3 9728375.1 -0.25459689 0.93800575 0.40293457 0.5032754 -0.30185121 -0.17319276 1129 647280 0 0.19822233 -3734586.3 0 -3734586.3 9728375.6 0.16103906 0.19765097 0.23597696 0.3922622 0.21479482 0.015373744 1130 647280 0 0.13170941 -3734586.3 0 -3734586.3 9728375.9 0.16099846 0.067331076 0.16679869 0.37677968 0.17721884 0.014410687 1131 647280 0 0.069702876 -3734586.3 0 -3734586.3 9728376.1 0.098002943 0.010756897 0.10034879 0.37129769 0.026210665 -0.021091597 1132 647280 0 -0.050161756 -3734586.3 0 -3734586.3 9728376.5 -0.026551167 -0.090937568 -0.032996533 0.35151852 -0.049222249 -0.0045236494 1133 647280 0 -0.13022869 -3734586.3 0 -3734586.3 9728376.7 -0.12447325 -0.10757306 -0.15863975 0.27297758 0.098484726 0.10413169 1134 647280 0 -0.078887453 -3734586.3 0 -3734586.3 9728376.6 -0.10370141 0.054119546 -0.18708049 0.11699787 0.07561412 0.10887823 1135 647280 0 0.0081313441 -3734586.3 0 -3734586.3 9728376.3 -0.0096726638 0.1148222 -0.080755499 0.11457463 -0.092846194 -0.028021963 1136 647280 0 0.0081313441 -3734586.3 0 -3734586.3 9728376.3 -0.0096726638 0.1148222 -0.080755499 0.11457463 -0.092846194 -0.028021963 Loop time of 179.125 on 4 procs for 37 steps with 647280 atoms 99.5% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3734586.167245 -3734586.31585223 -3734586.31585223 Force two-norm initial, final = 1953.299 3.0680405 Force max component initial, final = 1618.3189 2.8541058 Final line search alpha, max atom move = 2.0746308e-08 5.9212158e-08 Iterations, force evaluations = 37 243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.5 | 169.27 | 172.97 | 20.4 | 94.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.0204 | 6.724 | 10.492 | 102.2 | 3.75 Output | 0.052194 | 0.052542 | 0.053461 | 0.2 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.079 | | | 1.72 Nlocal: 161820 ave 161880 max 161730 min Histogram: 1 0 0 0 1 0 0 0 0 2 Nghost: 54042.2 ave 54225 max 53880 min Histogram: 2 0 0 0 0 0 0 1 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 1.26212e+07 ave 1.26265e+07 max 1.26134e+07 min Histogram: 1 0 0 0 1 0 0 0 0 2 Total # of neighbors = 50484660 Ave neighs/atom = 77.995087 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 1:02:30