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 (124.75001 189.98242 38.777601) with tilt (0 -0.43131841 0) 1 by 2 by 1 MPI processor grid reading atoms ... 61152 atoms reading velocities ... 61152 velocities read_data CPU = 0.480 seconds Changing box ... triclinic box = (0 0 0) to (124.75001 189.98242 38.777601) with tilt (0 -0.43131841 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 = 32 48 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) = 33.67 | 33.67 | 33.67 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 61152 0 722.46487 -352748.83 0 -352748.83 919041.16 1135.6921 574.54757 457.15492 394.49699 -8.3545973 12.495682 1 61152 0 706.55871 -352752.02 0 -352752.02 919041.16 1136.8177 565.14742 417.71105 432.06029 -14.656231 10.590616 2 61152 0 711.81801 -352753.21 0 -352753.21 919041.16 1143.0686 576.67689 415.70857 435.99171 -19.014656 8.3700813 3 61152 0 711.17237 -352753.84 0 -352753.84 919041.16 1136.6901 576.41382 420.41318 430.56665 -21.672243 5.8024655 4 61152 0 713.90711 -352754.71 0 -352754.71 919041.16 1152.7377 577.26377 411.71988 437.5496 -13.007254 2.9421509 5 61152 0 713.58126 -352754.87 0 -352754.87 919041.16 1153.9027 577.28659 409.55449 438.19147 -9.1837796 3.2605932 6 61152 0 711.2511 -352755.36 0 -352755.36 919041.16 1148.9879 573.2315 411.53386 433.79766 -4.0512677 8.3564907 7 61152 0 707.26514 -352755.8 0 -352755.8 919041.16 1148.3683 563.50074 409.92636 430.62662 0.35352239 18.675952 8 61152 0 704.42673 -352756.05 0 -352756.05 919041.16 1147.4223 559.79553 406.06241 429.87116 1.2757822 20.437954 9 61152 0 704.47871 -352756.21 0 -352756.21 919041.16 1145.302 560.65263 407.4815 426.77657 5.2483657 18.439922 10 61152 0 704.00908 -352756.29 0 -352756.29 919041.16 1146.9541 559.71792 405.3552 427.82412 6.9938267 17.701525 11 61152 0 704.19589 -352756.4 0 -352756.4 919041.16 1149.6697 559.76973 403.14827 429.64252 5.4051562 20.012009 12 61152 0 704.08673 -352756.45 0 -352756.45 919041.16 1148.8416 559.72031 403.69829 428.69938 4.943521 20.724852 13 61152 0 703.09492 -352756.52 0 -352756.52 919041.16 1147.603 557.61011 404.07167 426.5883 6.9378252 19.808946 14 61152 0 701.78623 -352756.61 0 -352756.61 919041.16 1147.6716 555.95001 401.73705 427.045 8.3744189 19.945838 15 61152 0 701.43319 -352756.71 0 -352756.71 919041.16 1148.2591 555.49454 400.5459 426.98712 7.4398746 21.493432 16 61152 0 701.23481 -352756.72 0 -352756.72 919041.16 1148.1378 555.26094 400.30571 427.22568 7.1226676 21.692421 17 61152 0 701.44632 -352756.74 0 -352756.74 919041.16 1147.9443 555.64283 400.75183 426.77702 6.7030273 21.847985 18 61152 0 700.74786 -352756.77 0 -352756.77 919041.16 1147.5058 555.14498 399.59277 427.84907 6.5791495 21.681473 19 61152 0 699.89227 -352756.83 0 -352756.83 919041.16 1144.6735 554.87533 400.12793 426.59648 6.6194067 20.998527 20 61152 0 698.55116 -352756.85 0 -352756.85 919041.16 1142.4784 553.79102 399.38406 426.74013 6.7286044 20.426568 21 61152 0 697.84414 -352756.88 0 -352756.88 919041.16 1142.5606 552.75245 398.21933 427.68548 6.5644604 20.685163 22 61152 0 697.68808 -352756.91 0 -352756.91 919041.16 1142.1567 552.10535 398.8022 426.48909 5.8159017 21.644381 23 61152 0 697.49698 -352756.93 0 -352756.93 919041.16 1141.8244 551.77891 398.88759 425.54013 6.5961628 21.560386 24 61152 0 696.97631 -352756.95 0 -352756.95 919041.16 1142.0538 551.12547 397.74968 426.03504 7.3434706 21.372694 25 61152 0 696.92238 -352756.96 0 -352756.96 919041.16 1142.2975 551.0489 397.42072 426.27374 7.1776082 21.532962 26 61152 0 697.06912 -352756.97 0 -352756.97 919041.16 1142.3146 551.15414 397.73862 425.90618 6.7645265 21.807059 27 61152 0 696.80791 -352756.98 0 -352756.98 919041.16 1142.5183 550.83309 397.07231 426.40419 6.5574901 21.931402 28 61152 0 696.57815 -352757 0 -352757 919041.16 1142.3802 550.71264 396.6416 426.44919 6.7849827 21.788198 29 61152 0 694.86527 -352757.03 0 -352757.03 919041.16 1140.8915 548.63403 395.07025 426.72956 7.8453566 21.123475 30 61152 0 693.24852 -352757.05 0 -352757.05 919041.16 1138.8055 546.58686 394.35323 425.82358 8.5284309 20.638349 31 61152 0 692.65966 -352757.11 0 -352757.11 919041.16 1137.5148 545.91001 394.55418 424.51377 7.7790984 21.128975 32 61152 0 692.16444 -352757.15 0 -352757.15 919041.16 1137.6757 545.47971 393.33789 425.50357 7.0409978 21.699825 33 61152 0 692.3795 -352757.16 0 -352757.16 919041.16 1137.7221 545.8285 393.58794 425.09548 6.709334 22.078567 34 61152 0 692.23431 -352757.17 0 -352757.17 919041.16 1137.7599 545.82563 393.11739 425.30604 6.6528401 22.245177 35 61152 0 691.82788 -352757.17 0 -352757.17 919041.16 1137.5511 545.41146 392.52108 425.71168 6.9821365 21.987008 36 61152 0 691.7242 -352757.18 0 -352757.18 919041.16 1137.2126 545.29616 392.66387 425.40179 7.1920811 21.821344 37 61152 0 691.68285 -352757.18 0 -352757.18 919041.16 1137.0742 545.22813 392.74626 425.26032 7.1561351 21.859044 38 61152 0 691.29002 -352757.19 0 -352757.19 919041.16 1136.7696 544.84627 392.25413 425.66144 6.6722721 22.126731 39 61152 0 690.79051 -352757.2 0 -352757.2 919041.16 1135.7113 544.45187 392.20837 425.33359 5.9056327 22.48318 40 61152 0 689.64323 -352757.23 0 -352757.23 919041.16 1134.0179 543.35035 391.56145 424.91762 6.5785889 21.867218 41 61152 0 689.08152 -352757.25 0 -352757.25 919041.16 1133.4602 542.84961 390.9347 425.05087 7.0257836 21.480966 42 61152 0 689.27681 -352757.26 0 -352757.26 919041.16 1133.9417 543.14915 390.73961 425.21449 6.8807774 21.72905 43 61152 0 688.95752 -352757.27 0 -352757.27 919041.16 1134.4802 542.71525 389.67716 426.01995 6.8806494 21.877058 44 61152 0 688.90321 -352757.28 0 -352757.28 919041.16 1134.494 542.55369 389.66193 425.6987 6.8741862 21.935059 45 61152 0 688.87732 -352757.29 0 -352757.29 919041.16 1134.1287 542.4875 390.01573 425.21459 6.9411728 21.852494 46 61152 0 688.58395 -352757.29 0 -352757.29 919041.16 1133.8384 542.07541 389.83802 425.22302 7.077104 21.744185 47 61152 0 688.54907 -352757.29 0 -352757.29 919041.16 1133.7923 541.98794 389.86701 425.12381 6.995231 21.834877 48 61152 0 688.362 -352757.3 0 -352757.3 919041.16 1133.7335 541.65707 389.69542 425.03418 6.726087 22.12593 49 61152 0 687.96059 -352757.31 0 -352757.31 919041.16 1133.6034 541.12783 389.15057 425.20782 7.0000832 21.9542 50 61152 0 687.91992 -352757.31 0 -352757.31 919041.16 1133.337 541.05822 389.36459 424.61452 7.2572861 21.802979 51 61152 0 687.52807 -352757.32 0 -352757.32 919041.16 1133.3903 540.67663 388.51728 424.91175 7.5761048 21.704557 52 61152 0 687.31656 -352757.33 0 -352757.33 919041.16 1133.5898 540.47961 387.88028 425.40668 7.4218074 21.882743 53 61152 0 687.38711 -352757.34 0 -352757.34 919041.16 1133.2371 540.48724 388.43704 424.83406 6.975507 22.148036 54 61152 0 687.09865 -352757.34 0 -352757.34 919041.16 1132.8707 540.10726 388.318 424.86716 6.7804918 22.226039 55 61152 0 686.77842 -352757.35 0 -352757.35 919041.16 1132.6433 539.83411 387.85791 425.15614 7.2149578 21.892601 56 61152 0 686.78113 -352757.35 0 -352757.35 919041.16 1132.4686 539.89454 387.98027 424.9444 7.3774552 21.745202 57 61152 0 686.84158 -352757.35 0 -352757.35 919041.16 1132.5141 539.96267 388.04799 424.9022 7.0949563 21.931949 58 61152 0 686.70481 -352757.36 0 -352757.36 919041.16 1132.5636 539.85087 387.69997 425.2693 6.892058 22.048118 59 61152 0 686.6437 -352757.36 0 -352757.36 919041.16 1132.4637 539.84417 387.62319 425.30823 6.7290105 22.116678 60 61152 0 686.58379 -352757.37 0 -352757.37 919041.16 1132.1251 539.80134 387.82492 424.91823 6.8150184 22.028045 61 61152 0 686.3311 -352757.37 0 -352757.37 919041.16 1131.9621 539.50463 387.52654 425.06264 7.0383648 21.879221 62 61152 0 686.21997 -352757.37 0 -352757.37 919041.16 1131.7717 539.37529 387.51297 424.94059 7.1704825 21.796065 63 61152 0 685.49419 -352757.39 0 -352757.39 919041.16 1130.9417 538.4519 387.08892 424.49383 7.3735518 21.740927 64 61152 0 684.60693 -352757.41 0 -352757.41 919041.16 1130.4956 537.37139 385.95383 424.75305 7.2670608 21.907306 65 61152 0 683.2835 -352757.45 0 -352757.45 919041.16 1129.6489 536.00185 384.19971 424.25138 6.0954312 22.893409 66 61152 0 681.36691 -352757.47 0 -352757.47 919041.16 1128.7956 533.95746 381.3477 424.5839 5.5815256 23.443698 67 61152 0 678.89781 -352757.55 0 -352757.55 919041.16 1127.3234 531.12104 378.24899 425.40419 6.7342425 22.901453 68 61152 0 678.29211 -352757.58 0 -352757.58 919041.16 1125.9907 530.45818 378.42744 424.17343 7.4703964 22.379228 69 61152 0 677.92891 -352757.59 0 -352757.59 919041.16 1125.5803 530.20379 378.00262 424.56881 7.5133842 22.23158 70 61152 0 677.5939 -352757.61 0 -352757.61 919041.16 1124.8066 529.88135 378.09372 424.45616 7.3242872 22.141359 71 61152 0 677.59734 -352757.61 0 -352757.61 919041.16 1124.5117 529.91027 378.37007 424.13444 7.2115668 22.15107 72 61152 0 677.533 -352757.61 0 -352757.61 919041.16 1124.6291 529.89829 378.0716 424.43965 7.1694647 22.160816 73 61152 0 677.617 -352757.62 0 -352757.62 919041.16 1124.6129 530.0461 378.19199 424.33496 7.1244764 22.166408 74 61152 0 677.55498 -352757.62 0 -352757.62 919041.16 1124.5343 530.00964 378.12099 424.40143 7.1642615 22.114923 75 61152 0 677.57729 -352757.62 0 -352757.62 919041.16 1124.311 530.11217 378.30869 424.24545 7.1348676 22.049078 76 61152 0 677.43089 -352757.62 0 -352757.62 919041.16 1123.9941 530.04606 378.25247 424.30691 7.1145627 21.946392 77 61152 0 677.33571 -352757.62 0 -352757.62 919041.16 1123.9328 529.93704 378.13731 424.3857 7.1096519 21.943418 78 61152 0 677.35438 -352757.62 0 -352757.62 919041.16 1123.9456 529.92652 378.19099 424.29408 7.0414614 22.01418 79 61152 0 677.34844 -352757.63 0 -352757.63 919041.16 1124.1144 529.91114 378.01981 424.43455 6.979224 22.087025 80 61152 0 677.33889 -352757.63 0 -352757.63 919041.16 1124.1645 529.89575 377.95644 424.44695 7.0553139 22.039508 81 61152 0 677.24791 -352757.63 0 -352757.63 919041.16 1124.0808 529.71422 377.94868 424.36044 7.1545272 22.005231 82 61152 0 677.15634 -352757.63 0 -352757.63 919041.16 1123.9062 529.51518 378.04767 424.06293 7.2112238 22.023669 83 61152 0 676.78764 -352757.64 0 -352757.64 919041.16 1123.9027 529.00986 377.45031 424.28487 7.2237826 22.074196 84 61152 0 676.64685 -352757.64 0 -352757.64 919041.16 1123.9106 528.77444 377.25548 424.11798 7.1129107 22.191189 85 61152 0 676.56222 -352757.65 0 -352757.65 919041.16 1123.8985 528.73949 377.04872 424.17656 7.0976325 22.241589 86 61152 0 676.48728 -352757.66 0 -352757.66 919041.16 1123.9879 528.68362 376.79031 424.35272 7.1532809 22.210276 87 61152 0 676.46872 -352757.66 0 -352757.66 919041.16 1123.9615 528.68024 376.7644 424.35252 7.1762592 22.165485 88 61152 0 676.33832 -352757.66 0 -352757.66 919041.16 1123.5433 528.62181 376.84981 424.29126 7.153251 22.079814 89 61152 0 676.22548 -352757.66 0 -352757.66 919041.16 1123.3356 528.48035 376.86054 424.25997 7.1405716 22.035227 90 61152 0 676.21036 -352757.67 0 -352757.67 919041.16 1123.2967 528.4644 376.86999 424.20565 7.0839179 22.050136 91 61152 0 676.18525 -352757.67 0 -352757.67 919041.16 1123.2346 528.52362 376.79751 424.26601 7.0347954 22.053997 92 61152 0 676.16085 -352757.67 0 -352757.67 919041.16 1123.233 528.51298 376.73658 424.32211 7.0598877 22.037632 93 61152 0 676.16348 -352757.67 0 -352757.67 919041.16 1123.2733 528.48818 376.72895 424.27999 7.1257565 22.010217 94 61152 0 676.09006 -352757.67 0 -352757.67 919041.16 1123.3424 528.39135 376.53641 424.37713 7.1960044 21.994444 95 61152 0 675.87249 -352757.68 0 -352757.68 919041.16 1123.4 528.15689 376.0606 424.52563 7.1298967 22.115989 96 61152 0 675.54072 -352757.68 0 -352757.68 919041.16 1123.4292 527.72227 375.47067 424.50783 7.0382693 22.285735 97 61152 0 675.16818 -352757.69 0 -352757.69 919041.16 1123.1735 527.14482 375.18619 424.2145 7.1030854 22.28522 98 61152 0 674.82307 -352757.7 0 -352757.7 919041.16 1122.8315 526.68004 374.95763 423.98892 7.2092107 22.214191 99 61152 0 674.63535 -352757.71 0 -352757.71 919041.16 1122.6199 526.52584 374.76029 424.10611 7.2190194 22.187062 100 61152 0 674.5816 -352757.71 0 -352757.71 919041.16 1122.5653 526.48199 374.69756 424.18251 7.2004364 22.177389 101 61152 0 674.56787 -352757.71 0 -352757.71 919041.16 1122.4731 526.45498 374.7755 424.14869 7.1370868 22.14925 102 61152 0 674.4884 -352757.72 0 -352757.72 919041.16 1122.0952 526.49408 374.87597 424.13201 7.0071462 22.071024 103 61152 0 674.41431 -352757.72 0 -352757.72 919041.16 1122.0115 526.44181 374.7896 424.1806 7.0170215 22.050727 104 61152 0 674.29208 -352757.72 0 -352757.72 919041.16 1121.9459 526.31859 374.61173 424.21172 7.0987906 22.024886 105 61152 0 674.26348 -352757.72 0 -352757.72 919041.16 1121.9009 526.29863 374.59085 424.152 7.1157596 22.021612 106 61152 0 674.30256 -352757.72 0 -352757.72 919041.16 1121.9646 526.33465 374.60839 424.16333 7.0577502 22.058187 107 61152 0 674.31564 -352757.72 0 -352757.72 919041.16 1122.0109 526.3437 374.59232 424.18163 7.0251522 22.094613 108 61152 0 674.12668 -352757.73 0 -352757.73 919041.16 1121.9161 526.10235 374.3616 424.19179 7.1243783 22.076817 109 61152 0 673.9681 -352757.73 0 -352757.73 919041.16 1121.796 525.90343 374.2049 424.09807 7.2044478 22.051585 110 61152 0 673.97893 -352757.73 0 -352757.73 919041.16 1121.8012 525.93051 374.20508 424.08034 7.1459474 22.065931 111 61152 0 673.96165 -352757.73 0 -352757.73 919041.16 1121.8172 525.91468 374.15308 424.14616 7.1147956 22.078835 112 61152 0 673.97801 -352757.73 0 -352757.73 919041.16 1121.8126 525.92474 374.19671 424.12522 7.0493449 22.103381 113 61152 0 673.95566 -352757.73 0 -352757.73 919041.16 1121.765 525.87939 374.22259 424.0998 6.9980404 22.099427 114 61152 0 673.83052 -352757.73 0 -352757.73 919041.16 1121.6868 525.74576 374.05896 424.20734 7.0638104 22.026786 115 61152 0 673.81787 -352757.73 0 -352757.73 919041.16 1121.5849 525.73845 374.13028 424.06889 7.1026913 21.992752 116 61152 0 673.46733 -352757.74 0 -352757.74 919041.16 1121.2963 525.36344 373.74223 424.09011 7.2169419 21.924146 117 61152 0 673.13143 -352757.75 0 -352757.75 919041.16 1121.1261 524.99671 373.27152 424.21532 7.1078297 21.998673 118 61152 0 672.7939 -352757.75 0 -352757.75 919041.16 1120.823 524.57893 372.97973 423.82881 6.8277181 22.196421 119 61152 0 672.26745 -352757.76 0 -352757.76 919041.16 1120.4751 523.9492 372.37805 423.63096 6.7127767 22.296511 120 61152 0 671.6923 -352757.77 0 -352757.77 919041.16 1120.1767 523.3161 371.5841 423.92951 6.9235355 22.174188 121 61152 0 671.58015 -352757.78 0 -352757.78 919041.16 1120.0601 523.17734 371.50298 423.86212 7.0698653 22.070789 122 61152 0 671.59327 -352757.78 0 -352757.78 919041.16 1120.1701 523.10449 371.5052 423.89197 7.1371037 22.024137 123 61152 0 671.5654 -352757.79 0 -352757.79 919041.16 1120.265 523.01366 371.41757 423.99704 7.1535592 22.008924 124 61152 0 671.51202 -352757.79 0 -352757.79 919041.16 1120.1606 522.96131 371.41416 423.88944 7.0605496 22.077528 125 61152 0 671.43639 -352757.79 0 -352757.79 919041.16 1120.1408 522.8545 371.31385 423.88172 7.0243072 22.106729 126 61152 0 671.40448 -352757.79 0 -352757.79 919041.16 1120.1544 522.80375 371.25527 423.89879 7.0440117 22.093243 127 61152 0 671.42008 -352757.79 0 -352757.79 919041.16 1120.1527 522.82647 371.28107 423.87676 7.0781234 22.079374 128 61152 0 671.3984 -352757.79 0 -352757.79 919041.16 1120.2293 522.7745 371.19138 423.94883 7.1316759 22.069776 129 61152 0 671.37345 -352757.79 0 -352757.79 919041.16 1120.3451 522.72141 371.05387 424.0143 7.1892967 22.077253 130 61152 0 671.34729 -352757.79 0 -352757.79 919041.16 1120.2686 522.725 371.04831 423.93269 7.1552505 22.098379 131 61152 0 671.19162 -352757.79 0 -352757.79 919041.16 1120.131 522.53564 370.90824 423.8989 7.09689 22.120918 132 61152 0 671.09167 -352757.79 0 -352757.79 919041.16 1120.015 522.40411 370.85588 423.81236 7.0364284 22.142379 133 61152 0 671.12919 -352757.79 0 -352757.79 919041.16 1120.017 522.44816 370.92242 423.79479 7.0367512 22.12969 134 61152 0 671.1013 -352757.79 0 -352757.79 919041.16 1120.0761 522.3904 370.83743 423.91833 7.082569 22.097003 135 61152 0 671.09401 -352757.79 0 -352757.79 919041.16 1120.0809 522.36776 370.83338 423.91353 7.0958252 22.0891 136 61152 0 671.10703 -352757.8 0 -352757.8 919041.16 1120.0307 522.40438 370.88603 423.83066 7.0751354 22.097284 137 61152 0 670.93366 -352757.8 0 -352757.8 919041.16 1119.9564 522.24387 370.60073 423.93418 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7.1714755 22.130607 242 61152 0 663.05486 -352757.91 0 -352757.91 919041.16 1116.4325 511.68777 361.04425 423.1446 6.9456355 22.199443 243 61152 0 662.38231 -352757.91 0 -352757.91 919041.16 1116.2484 510.78579 360.11271 423.26604 6.9038616 22.182313 244 61152 0 662.21634 -352757.92 0 -352757.92 919041.16 1116.2495 510.62635 359.77316 423.53066 7.0669121 22.148977 245 61152 0 662.23651 -352757.92 0 -352757.92 919041.16 1116.2425 510.64078 359.82624 423.40404 7.0652917 22.129654 246 61152 0 662.20363 -352757.92 0 -352757.92 919041.16 1116.2785 510.58903 359.74338 423.39652 7.018752 22.143355 247 61152 0 662.19331 -352757.92 0 -352757.92 919041.16 1116.3017 510.58682 359.6914 423.40472 7.0408281 22.18578 248 61152 0 662.1967 -352757.92 0 -352757.92 919041.16 1116.3132 510.58414 359.69281 423.40534 7.0595506 22.187784 249 61152 0 662.18364 -352757.92 0 -352757.92 919041.16 1116.3368 510.55109 359.66306 423.4216 7.0622675 22.175825 250 61152 0 662.19801 -352757.92 0 -352757.92 919041.16 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61152 0 661.61643 -352757.92 0 -352757.92 919041.16 1116.2574 509.73822 358.85364 423.43 7.0829985 22.209187 286 61152 0 661.60592 -352757.92 0 -352757.92 919041.16 1116.265 509.72073 358.83203 423.4285 7.0860486 22.210979 287 61152 0 661.58204 -352757.92 0 -352757.92 919041.16 1116.2716 509.68241 358.79206 423.41969 7.0752376 22.220766 288 61152 0 661.55612 -352757.92 0 -352757.92 919041.16 1116.2777 509.64299 358.74765 423.42174 7.0889073 22.225466 289 61152 0 661.51631 -352757.92 0 -352757.92 919041.16 1116.2816 509.57935 358.68797 423.42437 7.0857799 22.224971 290 61152 0 661.47612 -352757.92 0 -352757.92 919041.16 1116.2729 509.52023 358.63523 423.42298 7.0763438 22.218799 291 61152 0 661.40423 -352757.92 0 -352757.92 919041.16 1116.2519 509.42681 358.53397 423.44125 7.0961913 22.211938 292 61152 0 661.33659 -352757.92 0 -352757.92 919041.16 1116.2386 509.33371 358.4375 423.4695 7.0943545 22.220216 293 61152 0 661.23444 -352757.92 0 -352757.92 919041.16 1116.1894 509.19763 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0 659.78865 -352757.93 0 -352757.93 919041.16 1115.7794 507.26724 356.31928 423.53193 7.0822079 22.234861 511 61152 0 659.79072 -352757.93 0 -352757.93 919041.16 1115.777 507.26926 356.32596 423.52644 7.0825113 22.234253 512 61152 0 659.78688 -352757.93 0 -352757.93 919041.16 1115.7732 507.26574 356.3217 423.53291 7.0833519 22.233122 513 61152 0 659.78735 -352757.93 0 -352757.93 919041.16 1115.7677 507.26754 356.32684 423.53079 7.0826436 22.233158 514 61152 0 659.7899 -352757.93 0 -352757.93 919041.16 1115.7674 507.27086 356.33145 423.52613 7.0816328 22.233986 515 61152 0 659.78869 -352757.93 0 -352757.93 919041.16 1115.7676 507.27012 356.32838 423.52874 7.0814391 22.233945 516 61152 0 659.78822 -352757.93 0 -352757.93 919041.16 1115.7668 507.26979 356.32809 423.52901 7.0814247 22.233607 517 61152 0 659.78855 -352757.93 0 -352757.93 919041.16 1115.7658 507.27023 356.32961 423.52771 7.0814672 22.233273 518 61152 0 659.7877 -352757.93 0 -352757.93 919041.16 1115.7646 507.26967 356.32883 423.52896 7.0814031 22.232809 519 61152 0 659.78803 -352757.93 0 -352757.93 919041.16 1115.7627 507.27072 356.33063 423.52798 7.0806759 22.232992 520 61152 0 659.78793 -352757.93 0 -352757.93 919041.16 1115.762 507.27085 356.33098 423.52789 7.080516 22.232994 521 61152 0 659.78763 -352757.93 0 -352757.93 919041.16 1115.762 507.27043 356.33045 423.52827 7.0806944 22.232862 522 61152 0 659.78718 -352757.93 0 -352757.93 919041.16 1115.7617 507.26955 356.33028 423.52767 7.0810182 22.232536 523 61152 0 659.78682 -352757.93 0 -352757.93 919041.16 1115.7615 507.269 356.32996 423.52747 7.0810327 22.232555 524 61152 0 659.78661 -352757.93 0 -352757.93 919041.16 1115.7619 507.26876 356.32917 423.52789 7.0807196 22.233086 525 61152 0 659.78649 -352757.93 0 -352757.93 919041.16 1115.7628 507.26829 356.32835 423.52806 7.0807166 22.233393 526 61152 0 659.78544 -352757.93 0 -352757.93 919041.16 1115.7632 507.26631 356.32678 423.52763 7.0813772 22.232701 527 61152 0 659.78425 -352757.93 0 -352757.93 919041.16 1115.7632 507.2646 356.32498 423.52787 7.081735 22.232384 528 61152 0 659.78301 -352757.93 0 -352757.93 919041.16 1115.7629 507.26324 356.32283 423.52844 7.0812814 22.233033 529 61152 0 659.78295 -352757.93 0 -352757.93 919041.16 1115.7629 507.26318 356.32277 423.52816 7.0809673 22.233239 530 61152 0 659.78233 -352757.93 0 -352757.93 919041.16 1115.7621 507.26258 356.32231 423.52843 7.0811679 22.233026 531 61152 0 659.78161 -352757.93 0 -352757.93 919041.16 1115.7607 507.26197 356.3222 423.52828 7.0812804 22.232812 532 61152 0 659.78171 -352757.93 0 -352757.93 919041.16 1115.7606 507.2621 356.3224 423.52806 7.0811084 22.232927 533 61152 0 659.78174 -352757.93 0 -352757.93 919041.16 1115.7609 507.26217 356.32212 423.52824 7.080854 22.233162 534 61152 0 659.78169 -352757.93 0 -352757.93 919041.16 1115.7611 507.26211 356.32186 423.52841 7.0808511 22.233185 535 61152 0 659.7815 -352757.93 0 -352757.93 919041.16 1115.761 507.26183 356.32164 423.52841 7.0810446 22.232976 536 61152 0 659.78103 -352757.93 0 -352757.93 919041.16 1115.7607 507.26118 356.32122 423.52828 7.081256 22.232679 537 61152 0 659.77972 -352757.93 0 -352757.93 919041.16 1115.7601 507.25956 356.31946 423.5283 7.0809689 22.232815 538 61152 0 659.77557 -352757.93 0 -352757.93 919041.16 1115.7594 507.25455 356.31275 423.52967 7.0799105 22.23368 539 61152 0 659.76896 -352757.93 0 -352757.93 919041.16 1115.7566 507.24602 356.30425 423.53021 7.0797571 22.23352 540 61152 0 659.75976 -352757.93 0 -352757.93 919041.16 1115.7511 507.2338 356.29439 423.52878 7.080784 22.231996 541 61152 0 659.74073 -352757.93 0 -352757.93 919041.16 1115.7419 507.20871 356.27158 423.52779 7.0822817 22.229583 542 61152 0 659.71092 -352757.93 0 -352757.93 919041.16 1115.734 507.16981 356.22899 423.53206 7.0812126 22.229983 543 61152 0 659.69089 -352757.93 0 -352757.93 919041.16 1115.7297 507.14338 356.19964 423.53465 7.0794059 22.232082 544 61152 0 659.68453 -352757.93 0 -352757.93 919041.16 1115.7279 507.13468 356.19096 423.53454 7.0791874 22.232813 545 61152 0 659.67935 -352757.93 0 -352757.93 919041.16 1115.7277 507.1274 356.18299 423.53517 7.0799192 22.232433 546 61152 0 659.67876 -352757.93 0 -352757.93 919041.16 1115.7284 507.12636 356.18152 423.53506 7.0800509 22.23239 547 61152 0 659.67758 -352757.93 0 -352757.93 919041.16 1115.7298 507.12446 356.17846 423.53564 7.0802533 22.23264 548 61152 0 659.67566 -352757.93 0 -352757.93 919041.16 1115.7304 507.12166 356.17493 423.5362 7.0804427 22.233478 549 61152 0 659.67476 -352757.93 0 -352757.93 919041.16 1115.731 507.12024 356.17302 423.53611 7.0807289 22.234061 550 61152 0 659.67361 -352757.93 0 -352757.93 919041.16 1115.7313 507.11876 356.17079 423.53696 7.0810274 22.234193 551 61152 0 659.67323 -352757.93 0 -352757.93 919041.16 1115.7309 507.11835 356.17042 423.53695 7.081034 22.234197 552 61152 0 659.67346 -352757.93 0 -352757.93 919041.16 1115.7308 507.11867 356.17093 423.53655 7.0809707 22.234342 553 61152 0 659.67288 -352757.93 0 -352757.93 919041.16 1115.7305 507.1183 356.16983 423.5378 7.0810063 22.23426 554 61152 0 659.67274 -352757.93 0 -352757.93 919041.16 1115.7298 507.1185 356.16989 423.53795 7.0809319 22.234224 555 61152 0 659.67303 -352757.93 0 -352757.93 919041.16 1115.7297 507.11879 356.17058 423.53725 7.0808945 22.234263 556 61152 0 659.67306 -352757.93 0 -352757.93 919041.16 1115.7298 507.11872 356.17067 423.53703 7.0809166 22.234225 557 61152 0 659.67306 -352757.93 0 -352757.93 919041.16 1115.7298 507.11872 356.17067 423.53703 7.0809166 22.234225 Loop time of 922.765 on 2 procs for 557 steps with 61152 atoms 99.8% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -352748.827239328 -352757.927871883 -352757.927871883 Force two-norm initial, final = 9.0930758 0.00038647013 Force max component initial, final = 0.65195735 2.7108306e-05 Final line search alpha, max atom move = 0.0625 1.6942691e-06 Iterations, force evaluations = 557 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 906.05 | 908.29 | 910.53 | 7.4 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 11.047 | 13.296 | 15.545 | 61.7 | 1.44 Output | 0.16244 | 0.16946 | 0.17647 | 1.7 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.011 | | | 0.11 Nlocal: 30576 ave 30576 max 30576 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 26180.5 ave 26181 max 26180 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: 4.28004e+06 ave 4.28005e+06 max 4.28002e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 8560076 Ave neighs/atom = 139.98031 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 = 32 48 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 : 557 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) = 33.92 | 33.92 | 33.92 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 557 61152 0 659.67306 -352757.93 0 -352757.93 919041.16 1115.7298 507.11872 356.17067 423.53703 7.0809166 22.234225 558 61152 0 147.84198 -352757.99 0 -352757.99 919204.18 547.41505 16.666054 -120.55516 421.21583 -4.5012594 5.4246067 559 61152 0 -86.011348 -352758.02 0 -352758.02 919278.64 213.93188 -179.90411 -292.06182 415.32129 6.6205754 0.040573491 560 61152 0 147.95899 -352758.06 0 -352758.06 919203.86 305.58638 105.8005 32.490097 398.751 -24.593611 -7.1377982 561 61152 0 -117.63173 -352758.08 0 -352758.08 919288.48 -51.157591 -129.12561 -172.612 375.25954 61.604009 21.660826 562 61152 0 -140.84111 -352758.09 0 -352758.09 919295.79 -145.74198 -129.15347 -147.62789 347.02185 -21.374334 -9.2346915 563 61152 0 160.01469 -352758.1 0 -352758.1 919199.75 131.23436 176.79946 172.01026 312.30734 26.368356 10.680436 564 61152 0 195.7623 -352758.11 0 -352758.11 919188.29 157.50125 212.71311 217.07253 275.36683 8.3967916 5.0196507 565 61152 0 31.211669 -352758.12 0 -352758.12 919240.75 -0.88609519 45.502587 49.018514 264.75279 -5.6240108 -1.3652857 566 61152 0 -124.17064 -352758.13 0 -352758.13 919290.27 -122.53491 -122.76608 -127.21091 221.26748 42.336994 13.747366 567 61152 0 -82.327444 -352758.14 0 -352758.14 919276.87 -52.39136 -91.263172 -103.3278 178.87088 -16.433379 -7.5332947 568 61152 0 14.792286 -352758.14 0 -352758.14 919245.88 42.940877 6.6823773 -5.2463948 169.46969 10.452278 3.6802133 569 61152 0 51.644227 -352758.14 0 -352758.14 919234.07 58.728652 52.334867 43.869161 133.82877 -55.361922 -18.046736 570 61152 0 39.348932 -352758.15 0 -352758.15 919237.94 26.425648 47.904214 43.716933 97.83749 -30.284233 -8.3933581 571 61152 0 10.684162 -352758.15 0 -352758.15 919247.08 -0.494964 18.107307 14.440143 95.452135 7.6933041 3.9376347 572 61152 0 -42.687753 -352758.15 0 -352758.15 919264.09 -45.326065 -39.983023 -42.75417 84.732125 -0.57361106 -2.6918509 573 61152 0 25.186939 -352758.15 0 -352758.15 919242.43 35.766163 20.745868 19.048787 63.804601 -6.3245631 -3.0371644 574 61152 0 -10.235602 -352758.15 0 -352758.15 919253.71 4.7136084 -17.011861 -18.408553 43.820568 25.745803 11.603227 575 61152 0 -37.131113 -352758.15 0 -352758.15 919262.27 -19.311299 -45.313417 -46.768622 24.086375 25.929481 13.345616 576 61152 0 -24.251897 -352758.15 0 -352758.15 919258.16 -7.1843066 -31.961034 -33.610351 21.841104 6.617808 5.2266163 577 61152 0 -4.7637262 -352758.15 0 -352758.15 919251.94 10.21166 -11.359144 -13.143695 21.627014 -2.9133844 0.015469149 578 61152 0 6.8477549 -352758.15 0 -352758.15 919248.23 17.477191 2.4331553 0.63291816 21.027443 3.4872945 0.61499113 579 61152 0 3.6069925 -352758.15 0 -352758.15 919249.25 -1.0121457 6.807378 5.0257451 18.16673 -6.9188612 -4.7793495 580 61152 0 -0.16326803 -352758.15 0 -352758.15 919250.45 -10.762747 5.9078218 4.3651213 16.509665 -3.2181833 -2.9618919 581 61152 0 -0.026526885 -352758.15 0 -352758.15 919250.41 -9.0673326 5.112911 3.8748409 15.891292 1.7746177 0.051322031 582 61152 0 0.25464665 -352758.15 0 -352758.15 919250.32 -0.26897761 0.47009173 0.56282584 12.432027 -3.1166961 1.7946881 583 61152 0 0.070457902 -352758.15 0 -352758.15 919250.38 2.5386238 -1.4076895 -0.91956058 10.857381 0.67634597 1.8931585 584 61152 0 -0.16326889 -352758.15 0 -352758.15 919250.45 2.7823467 -1.7498226 -1.5223308 9.5985709 -0.8936108 -2.0412045 585 61152 0 0.13682935 -352758.15 0 -352758.15 919250.35 1.8628493 -0.12907273 -1.3232886 4.8550711 5.0818504 -1.3638051 586 61152 0 0.30581918 -352758.15 0 -352758.15 919250.29 0.66925328 1.3678999 -1.1196956 0.13697691 3.3966189 -1.2045316 587 61152 0 0.18159176 -352758.15 0 -352758.15 919250.33 0.540847 1.1660713 -1.162143 0.14256457 1.1491079 -1.2575753 588 61152 0 0.072598701 -352758.15 0 -352758.15 919250.37 0.41089593 0.95082522 -1.143925 0.15014253 0.098287047 -0.86413454 589 61152 0 -0.015692887 -352758.15 0 -352758.15 919250.4 0.26907835 0.67059508 -0.98675209 0.16525835 0.047945312 -0.039141835 590 61152 0 0.037644454 -352758.15 0 -352758.15 919250.38 0.1929729 0.30132061 -0.38136015 0.20583835 -0.20697999 0.01621328 591 61152 0 0.012324325 -352758.15 0 -352758.15 919250.39 0.12738868 0.17056481 -0.26098052 0.21337822 0.060739083 0.073094443 592 61152 0 -0.020250756 -352758.15 0 -352758.15 919250.4 0.050315505 0.039102314 -0.15017009 0.21579149 0.015995891 -0.026893753 593 61152 0 0.036606284 -352758.15 0 -352758.15 919250.38 0.08097622 0.065896077 -0.037053445 0.2046991 -0.048583763 0.020517993 594 61152 0 0.036606284 -352758.15 0 -352758.15 919250.38 0.08097622 0.065896077 -0.037053445 0.2046991 -0.048583763 0.020517993 Loop time of 65.1776 on 2 procs for 37 steps with 61152 atoms 99.8% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -352757.927871882 -352758.153324342 -352758.153324342 Force two-norm initial, final = 750.66417 0.18332439 Force max component initial, final = 640.0054 0.13659722 Final line search alpha, max atom move = 2.8093855e-07 3.8375425e-08 Iterations, force evaluations = 37 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.047 | 64.165 | 64.282 | 1.5 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51516 | 0.63307 | 0.75097 | 14.8 | 0.97 Output | 0.0098359 | 0.010265 | 0.010693 | 0.4 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3698 | | | 0.57 Nlocal: 30576 ave 30576 max 30576 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 26014.5 ave 26018 max 26011 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: 4.28047e+06 ave 4.28047e+06 max 4.28047e+06 min Histogram: 2 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8560944 Ave neighs/atom = 139.99451 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:16:35