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 (201.65095 305.54009 60.980706) with tilt (0 -0.4198881 0) 2 by 2 by 1 MPI processor grid reading atoms ... 249480 atoms reading velocities ... 249480 velocities read_data CPU = 7.291 seconds Changing box ... triclinic box = (0 0 0) to (201.65095 305.54009 60.980706) with tilt (0 -0.4198881 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_601539325066_000#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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 50 75 15 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) = 62.84 | 63.05 | 63.26 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 249480 0 497.86021 -1439362 0 -1439362 3757170.7 594.03819 407.1849 492.35755 118.76207 2.1753813 -3.2758936 1 249480 0 507.01803 -1439365.4 0 -1439365.4 3757170.7 602.54408 415.13239 503.37763 120.32586 1.700484 -2.9746636 2 249480 0 511.27185 -1439366.9 0 -1439366.9 3757170.7 606.03786 418.2516 509.52611 120.71909 1.1949972 -2.9379627 3 249480 0 519.06612 -1439368.4 0 -1439368.4 3757170.7 615.02551 426.4806 515.69226 123.35969 0.20946677 -2.732922 4 249480 0 525.86278 -1439369.3 0 -1439369.3 3757170.7 622.20689 433.06977 522.31168 124.65005 -0.81365512 -2.554275 5 249480 0 524.58672 -1439369.9 0 -1439369.9 3757170.7 620.20704 431.14664 522.40649 124.54248 -1.0871666 -2.5431941 6 249480 0 520.22411 -1439370.4 0 -1439370.4 3757170.7 614.99348 426.52205 519.15681 125.15294 -1.8791294 -2.4318051 7 249480 0 517.5307 -1439370.8 0 -1439370.8 3757170.7 612.53741 424.42183 515.63285 126.11285 -2.3613379 -2.3862261 8 249480 0 517.33587 -1439371.5 0 -1439371.5 3757170.7 611.52897 425.10589 515.37275 128.51956 -4.277226 -2.3761376 9 249480 0 519.19954 -1439372 0 -1439372 3757170.7 613.16097 428.79851 515.63913 131.54262 -6.3383133 -2.180519 10 249480 0 522.77175 -1439372.4 0 -1439372.4 3757170.7 615.87595 434.42752 518.01177 134.59233 -8.3009254 -2.3870367 11 249480 0 524.46986 -1439372.6 0 -1439372.6 3757170.7 616.91138 437.69729 518.8009 136.20177 -9.4265996 -2.7650139 12 249480 0 523.05736 -1439372.8 0 -1439372.8 3757170.7 614.52426 437.41629 517.23154 136.2326 -9.8253133 -3.4180679 13 249480 0 522.11529 -1439373 0 -1439373 3757170.7 611.7459 437.76216 516.83782 136.0956 -10.466708 -4.3570188 14 249480 0 521.65911 -1439373.2 0 -1439373.2 3757170.7 610.27966 437.90974 516.78795 136.15319 -10.82978 -4.8582928 15 249480 0 520.60768 -1439373.3 0 -1439373.3 3757170.7 608.28351 437.66769 515.87184 136.2698 -11.119178 -5.4829264 16 249480 0 519.23628 -1439373.5 0 -1439373.5 3757170.7 605.41997 437.69219 514.59668 136.77421 -11.524718 -6.5791021 17 249480 0 516.43153 -1439373.9 0 -1439373.9 3757170.7 598.77716 438.41623 512.10119 138.13218 -12.805471 -9.226107 18 249480 0 515.19349 -1439374 0 -1439374 3757170.7 595.82882 438.95342 510.79822 139.08028 -13.509978 -10.350157 19 249480 0 513.68482 -1439374.3 0 -1439374.3 3757170.7 591.90063 440.68065 508.47318 141.63156 -14.770001 -12.040489 20 249480 0 513.70021 -1439374.5 0 -1439374.5 3757170.7 590.87014 442.02009 508.21038 143.06798 -15.302653 -12.582953 21 249480 0 514.357 -1439374.6 0 -1439374.6 3757170.7 590.56759 444.0445 508.4589 144.41271 -15.632761 -12.956569 22 249480 0 515.39211 -1439374.8 0 -1439374.8 3757170.7 590.29027 447.05944 508.82662 146.41828 -16.028783 -13.498588 23 249480 0 515.56417 -1439374.9 0 -1439374.9 3757170.7 589.53527 448.55468 508.60257 147.75267 -16.37483 -13.921229 24 249480 0 515.82816 -1439375 0 -1439375 3757170.7 588.84342 449.99061 508.65046 148.93988 -16.753854 -14.300285 25 249480 0 515.61973 -1439375.1 0 -1439375.1 3757170.7 587.99344 450.35708 508.50867 149.48358 -16.999954 -14.554997 26 249480 0 515.49317 -1439375.2 0 -1439375.2 3757170.7 587.37406 450.95633 508.14914 150.11825 -17.203319 -14.870642 27 249480 0 515.76587 -1439375.2 0 -1439375.2 3757170.7 586.60859 452.43352 508.25551 150.98026 -17.602827 -15.384988 28 249480 0 516.51439 -1439375.4 0 -1439375.4 3757170.7 584.76468 456.0497 508.72878 153.16352 -18.645416 -16.674974 29 249480 0 516.73155 -1439375.7 0 -1439375.7 3757170.7 580.40846 461.58885 508.19735 157.77285 -20.418379 -19.28293 30 249480 0 517.85328 -1439376.2 0 -1439376.2 3757170.7 573.7555 472.43859 507.36574 167.43593 -23.313992 -24.217588 31 249480 0 519.83142 -1439376.7 0 -1439376.7 3757170.7 570.35101 482.53465 506.6086 178.34118 -26.150355 -28.574074 32 249480 0 519.21191 -1439376.9 0 -1439376.9 3757170.7 569.00234 483.12151 505.51188 179.98915 -26.263557 -28.707759 33 249480 0 517.38883 -1439377.2 0 -1439377.2 3757170.7 565.63771 482.74776 503.78102 180.65903 -25.221729 -28.11344 34 249480 0 516.73758 -1439377.4 0 -1439377.4 3757170.7 564.33042 482.89658 502.98573 181.29526 -24.595627 -27.805236 35 249480 0 516.83034 -1439377.4 0 -1439377.4 3757170.7 564.08078 483.25233 503.1579 181.50877 -24.536377 -27.801202 36 249480 0 516.71501 -1439377.5 0 -1439377.5 3757170.7 563.60143 483.64452 502.89909 182.01508 -24.373838 -27.841501 37 249480 0 516.67034 -1439377.6 0 -1439377.6 3757170.7 562.36103 484.78458 502.86543 183.26446 -23.968805 -27.880139 38 249480 0 516.53161 -1439377.7 0 -1439377.7 3757170.7 560.38077 487.05084 502.16321 186.05643 -23.122729 -27.802807 39 249480 0 516.07916 -1439377.8 0 -1439377.8 3757170.7 559.32179 487.663 501.2527 187.20491 -22.783392 -27.79169 40 249480 0 515.82892 -1439377.9 0 -1439377.9 3757170.7 558.3474 488.22589 500.91348 187.97668 -22.546109 -27.798602 41 249480 0 515.73382 -1439377.9 0 -1439377.9 3757170.7 558.00039 488.53385 500.66722 188.35947 -22.471097 -27.806321 42 249480 0 515.76696 -1439378 0 -1439378 3757170.7 557.45629 489.30381 500.54077 189.13366 -22.348743 -27.864979 43 249480 0 515.87042 -1439378 0 -1439378 3757170.7 556.83716 490.57545 500.19864 190.46684 -22.181216 -27.930479 44 249480 0 516.49246 -1439378.1 0 -1439378.1 3757170.7 555.86329 493.48785 500.12625 193.34558 -21.823556 -28.027814 45 249480 0 516.5879 -1439378.1 0 -1439378.1 3757170.7 555.55488 494.03279 500.17602 193.88516 -21.762717 -28.100086 46 249480 0 516.48032 -1439378.2 0 -1439378.2 3757170.7 555.0873 494.35386 499.9998 194.23874 -21.763263 -28.248815 47 249480 0 516.545 -1439378.2 0 -1439378.2 3757170.7 554.90433 494.61221 500.11848 194.44144 -21.740566 -28.269904 48 249480 0 516.65426 -1439378.2 0 -1439378.2 3757170.7 554.54374 495.32156 500.09746 195.12655 -21.626517 -28.275668 49 249480 0 516.79564 -1439378.3 0 -1439378.3 3757170.7 554.00676 496.30148 500.07866 196.14872 -21.439477 -28.252448 50 249480 0 517.02269 -1439378.3 0 -1439378.3 3757170.7 553.29617 497.76066 500.01125 197.69502 -21.135331 -28.175039 51 249480 0 517.04087 -1439378.3 0 -1439378.3 3757170.7 552.79311 498.50615 499.82333 198.53315 -20.950874 -28.160195 52 249480 0 517.19515 -1439378.4 0 -1439378.4 3757170.7 551.82876 500.12067 499.63602 200.17434 -20.594533 -28.202148 53 249480 0 517.2461 -1439378.5 0 -1439378.5 3757170.7 550.98075 501.46205 499.2955 201.7441 -20.290791 -28.199023 54 249480 0 517.2248 -1439378.5 0 -1439378.5 3757170.7 550.822 501.62839 499.22401 201.9721 -20.29183 -28.206864 55 249480 0 517.35715 -1439378.5 0 -1439378.5 3757170.7 550.57374 502.1841 499.3136 202.49048 -20.305761 -28.297203 56 249480 0 517.50054 -1439378.5 0 -1439378.5 3757170.7 550.41519 502.73742 499.34901 203.00339 -20.299995 -28.353057 57 249480 0 517.59841 -1439378.6 0 -1439378.6 3757170.7 550.19716 503.22571 499.37237 203.44659 -20.236867 -28.342706 58 249480 0 517.75431 -1439378.6 0 -1439378.6 3757170.7 549.58568 504.44316 499.23409 204.6844 -20.040403 -28.371163 59 249480 0 517.70554 -1439378.6 0 -1439378.6 3757170.7 549.18671 504.91828 499.01163 205.31667 -19.952258 -28.399063 60 249480 0 517.75814 -1439378.6 0 -1439378.6 3757170.7 549.04567 505.16492 499.06383 205.56636 -19.930783 -28.395485 61 249480 0 517.8864 -1439378.6 0 -1439378.6 3757170.7 548.98426 505.52654 499.14841 205.84836 -19.892415 -28.395029 62 249480 0 518.06286 -1439378.7 0 -1439378.7 3757170.7 548.73765 506.17576 499.27516 206.43225 -19.807954 -28.385716 63 249480 0 518.36204 -1439378.7 0 -1439378.7 3757170.7 548.0801 507.73863 499.26737 208.0066 -19.547431 -28.376263 64 249480 0 518.68172 -1439378.7 0 -1439378.7 3757170.7 547.05085 509.79711 499.19718 210.10974 -19.170557 -28.388298 65 249480 0 519.29601 -1439378.9 0 -1439378.9 3757170.7 545.00586 513.75655 499.12561 214.21488 -18.408056 -28.252428 66 249480 0 519.49824 -1439378.9 0 -1439378.9 3757170.7 544.09287 515.58835 498.81349 216.28864 -18.045548 -28.176503 67 249480 0 519.88871 -1439379 0 -1439379 3757170.7 543.06798 517.89595 498.70219 218.81779 -17.652354 -28.14862 68 249480 0 520.28917 -1439379 0 -1439379 3757170.7 542.35017 519.80308 498.71425 220.85477 -17.37444 -28.126907 69 249480 0 520.29846 -1439379 0 -1439379 3757170.7 542.12418 520.11221 498.65898 221.26139 -17.337493 -28.137557 70 249480 0 520.26528 -1439379.1 0 -1439379.1 3757170.7 542.00594 520.11343 498.67645 221.24531 -17.369382 -28.169458 71 249480 0 520.21698 -1439379.1 0 -1439379.1 3757170.7 541.88289 520.17306 498.59497 221.28279 -17.409777 -28.210458 72 249480 0 520.24567 -1439379.1 0 -1439379.1 3757170.7 541.77825 520.30919 498.64957 221.33972 -17.451914 -28.254846 73 249480 0 520.30957 -1439379.1 0 -1439379.1 3757170.7 541.6574 520.56745 498.70387 221.46209 -17.47604 -28.310572 74 249480 0 520.33904 -1439379.1 0 -1439379.1 3757170.7 541.43933 520.90757 498.67021 221.70524 -17.482573 -28.362339 75 249480 0 520.34945 -1439379.1 0 -1439379.1 3757170.7 541.13245 521.33165 498.58424 222.05875 -17.452466 -28.399933 76 249480 0 520.40987 -1439379.1 0 -1439379.1 3757170.7 540.56647 522.19933 498.46383 222.75867 -17.368145 -28.460314 77 249480 0 520.45484 -1439379.1 0 -1439379.1 3757170.7 540.27836 522.63538 498.45078 223.0908 -17.323732 -28.48292 78 249480 0 520.49262 -1439379.2 0 -1439379.2 3757170.7 539.54966 523.62094 498.30725 223.90171 -17.174585 -28.470419 79 249480 0 520.58428 -1439379.2 0 -1439379.2 3757170.7 539.15264 524.24566 498.35453 224.40551 -17.067546 -28.455343 80 249480 0 520.57744 -1439379.2 0 -1439379.2 3757170.7 538.87833 524.6357 498.21829 224.87859 -16.95489 -28.404245 81 249480 0 520.55027 -1439379.2 0 -1439379.2 3757170.7 538.74226 524.74163 498.16692 225.06446 -16.895387 -28.363704 82 249480 0 520.49202 -1439379.2 0 -1439379.2 3757170.7 538.6321 524.77749 498.06647 225.23984 -16.831843 -28.323287 83 249480 0 520.45297 -1439379.3 0 -1439379.3 3757170.7 538.53115 524.8334 497.99437 225.44244 -16.762303 -28.281324 84 249480 0 520.44218 -1439379.3 0 -1439379.3 3757170.7 538.49053 524.85577 497.98025 225.50243 -16.74904 -28.269039 85 249480 0 520.44201 -1439379.3 0 -1439379.3 3757170.7 538.46964 524.91071 497.94567 225.58972 -16.742794 -28.26422 86 249480 0 520.47484 -1439379.3 0 -1439379.3 3757170.7 538.4432 525.00505 497.97628 225.69984 -16.732647 -28.260142 87 249480 0 520.47469 -1439379.3 0 -1439379.3 3757170.7 538.39817 525.03897 497.98692 225.74852 -16.721894 -28.254093 88 249480 0 520.44969 -1439379.3 0 -1439379.3 3757170.7 538.3246 525.09803 497.92643 225.86453 -16.690452 -28.242359 89 249480 0 520.43939 -1439379.3 0 -1439379.3 3757170.7 538.23734 525.19051 497.89031 225.9967 -16.648521 -28.236174 90 249480 0 520.43307 -1439379.3 0 -1439379.3 3757170.7 538.18775 525.23369 497.87777 226.04324 -16.631333 -28.234236 91 249480 0 520.43808 -1439379.3 0 -1439379.3 3757170.7 538.16599 525.28198 497.86627 226.08686 -16.631492 -28.235877 92 249480 0 520.47271 -1439379.3 0 -1439379.3 3757170.7 538.13322 525.37532 497.9096 226.14199 -16.62516 -28.239194 93 249480 0 520.52845 -1439379.3 0 -1439379.3 3757170.7 538.04578 525.61465 497.92493 226.33576 -16.593032 -28.243351 94 249480 0 520.53164 -1439379.3 0 -1439379.3 3757170.7 537.63162 526.19907 497.76423 226.91768 -16.464866 -28.229872 95 249480 0 520.60131 -1439379.4 0 -1439379.4 3757170.7 536.87077 527.23151 497.70164 227.84117 -16.224219 -28.246836 96 249480 0 521.13546 -1439379.5 0 -1439379.5 3757170.7 533.49692 532.63897 497.27049 232.89187 -14.921215 -28.117597 97 249480 0 521.7463 -1439379.6 0 -1439379.6 3757170.7 530.79274 537.51132 496.93482 237.58154 -13.768862 -27.994537 98 249480 0 521.73015 -1439379.7 0 -1439379.7 3757170.7 529.16942 539.64872 496.37231 239.80585 -13.218727 -27.854013 99 249480 0 521.60498 -1439379.8 0 -1439379.8 3757170.7 528.89078 539.76392 496.16024 239.98177 -13.194449 -27.840709 100 249480 0 521.54112 -1439379.8 0 -1439379.8 3757170.7 528.71727 539.79349 496.11258 240.00194 -13.205321 -27.835096 101 249480 0 521.47253 -1439379.8 0 -1439379.8 3757170.7 528.64695 539.74788 496.02275 240.002 -13.217687 -27.833126 102 249480 0 521.36299 -1439379.8 0 -1439379.8 3757170.7 528.54768 539.63748 495.90381 239.96324 -13.240634 -27.827574 103 249480 0 521.18429 -1439379.8 0 -1439379.8 3757170.7 528.36829 539.44168 495.7429 239.84601 -13.278064 -27.811763 104 249480 0 520.97788 -1439379.9 0 -1439379.9 3757170.7 528.19804 539.22641 495.5092 239.7303 -13.302996 -27.784216 105 249480 0 520.79926 -1439379.9 0 -1439379.9 3757170.7 528.04088 539.04726 495.30964 239.58416 -13.330426 -27.762585 106 249480 0 520.79357 -1439379.9 0 -1439379.9 3757170.7 528.01791 539.05755 495.30526 239.56306 -13.326742 -27.772896 107 249480 0 520.79863 -1439379.9 0 -1439379.9 3757170.7 528.01277 539.09661 495.28652 239.5365 -13.312717 -27.793888 108 249480 0 520.84889 -1439379.9 0 -1439379.9 3757170.7 528.02376 539.17519 495.34772 239.45419 -13.294783 -27.839874 109 249480 0 520.87638 -1439379.9 0 -1439379.9 3757170.7 528.02847 539.22261 495.37807 239.3905 -13.297245 -27.867737 110 249480 0 520.85303 -1439379.9 0 -1439379.9 3757170.7 528.01759 539.20134 495.34015 239.37262 -13.304715 -27.871603 111 249480 0 520.84527 -1439379.9 0 -1439379.9 3757170.7 527.99677 539.18291 495.35615 239.33663 -13.31711 -27.878971 112 249480 0 520.8169 -1439379.9 0 -1439379.9 3757170.7 527.99174 539.13185 495.32712 239.30024 -13.335058 -27.881797 113 249480 0 520.79495 -1439379.9 0 -1439379.9 3757170.7 527.99017 539.10175 495.29292 239.29369 -13.339094 -27.879206 114 249480 0 520.76729 -1439379.9 0 -1439379.9 3757170.7 527.97565 539.05323 495.27299 239.2439 -13.349363 -27.880515 115 249480 0 520.73563 -1439379.9 0 -1439379.9 3757170.7 527.98889 538.98352 495.23448 239.17547 -13.360083 -27.872678 116 249480 0 520.55325 -1439379.9 0 -1439379.9 3757170.7 527.9973 538.51512 495.14732 238.60724 -13.442294 -27.86242 117 249480 0 519.87169 -1439379.9 0 -1439379.9 3757170.7 528.15335 536.85051 494.61123 236.72532 -13.743697 -27.791029 118 249480 0 519.30618 -1439380 0 -1439380 3757170.7 528.13604 535.72065 494.06185 235.66333 -13.895897 -27.761487 119 249480 0 519.08512 -1439380 0 -1439380 3757170.7 528.05174 535.3044 493.89922 235.26973 -13.941269 -27.77736 120 249480 0 518.88673 -1439380 0 -1439380 3757170.7 528.04015 534.9049 493.71515 234.89852 -13.96399 -27.793477 121 249480 0 518.707 -1439380 0 -1439380 3757170.7 528.09542 534.38309 493.64248 234.22195 -13.984634 -27.802927 122 249480 0 518.59626 -1439380.1 0 -1439380.1 3757170.7 528.13581 534.11267 493.5403 233.84101 -13.978187 -27.80551 123 249480 0 518.53876 -1439380.1 0 -1439380.1 3757170.7 528.09061 534.04596 493.4797 233.76421 -13.967718 -27.804888 124 249480 0 518.52521 -1439380.1 0 -1439380.1 3757170.7 528.05558 534.04156 493.47849 233.74881 -13.961463 -27.808605 125 249480 0 518.50844 -1439380.1 0 -1439380.1 3757170.7 528.03292 534.03819 493.45421 233.75089 -13.955189 -27.810967 126 249480 0 518.49845 -1439380.1 0 -1439380.1 3757170.7 527.99925 534.04729 493.44881 233.7455 -13.948686 -27.819946 127 249480 0 518.46514 -1439380.1 0 -1439380.1 3757170.7 527.9383 534.06143 493.3957 233.75082 -13.939661 -27.82951 128 249480 0 518.45483 -1439380.1 0 -1439380.1 3757170.7 527.90979 534.06968 493.38502 233.74482 -13.936656 -27.835997 129 249480 0 518.44936 -1439380.1 0 -1439380.1 3757170.7 527.89656 534.05719 493.39434 233.73265 -13.937521 -27.841205 130 249480 0 518.4298 -1439380.1 0 -1439380.1 3757170.7 527.8815 534.02842 493.37949 233.72253 -13.941799 -27.845743 131 249480 0 518.42263 -1439380.1 0 -1439380.1 3757170.7 527.87975 534.02192 493.36622 233.7244 -13.937054 -27.844145 132 249480 0 518.41159 -1439380.1 0 -1439380.1 3757170.7 527.84907 534.01321 493.37249 233.70165 -13.914178 -27.84574 133 249480 0 518.37212 -1439380.1 0 -1439380.1 3757170.7 527.78828 533.98363 493.34445 233.65479 -13.828126 -27.839749 134 249480 0 518.35993 -1439380.1 0 -1439380.1 3757170.7 527.77671 533.97943 493.32366 233.65018 -13.799095 -27.835347 135 249480 0 518.35899 -1439380.1 0 -1439380.1 3757170.7 527.75342 533.99318 493.33038 233.64051 -13.779171 -27.835861 136 249480 0 518.351 -1439380.1 0 -1439380.1 3757170.7 527.7234 534.03341 493.2962 233.6493 -13.74308 -27.832216 137 249480 0 518.35882 -1439380.1 0 -1439380.1 3757170.7 527.71521 534.06058 493.30066 233.65149 -13.725385 -27.828929 138 249480 0 518.3612 -1439380.1 0 -1439380.1 3757170.7 527.70734 534.05453 493.32172 233.6427 -13.735608 -27.833409 139 249480 0 518.35583 -1439380.1 0 -1439380.1 3757170.7 527.70678 534.04491 493.3158 233.64573 -13.73975 -27.83566 140 249480 0 518.34334 -1439380.1 0 -1439380.1 3757170.7 527.70104 534.03213 493.29685 233.65036 -13.741367 -27.83679 141 249480 0 518.32442 -1439380.1 0 -1439380.1 3757170.7 527.68421 534.01121 493.27783 233.65431 -13.744589 -27.841399 142 249480 0 518.31786 -1439380.1 0 -1439380.1 3757170.7 527.67842 534.00284 493.27232 233.65626 -13.743467 -27.838688 143 249480 0 518.30398 -1439380.1 0 -1439380.1 3757170.7 527.64857 533.99451 493.26886 233.65581 -13.733067 -27.840831 144 249480 0 518.22349 -1439380.1 0 -1439380.1 3757170.7 527.53642 533.97811 493.15594 233.67649 -13.666275 -27.837646 145 249480 0 518.15216 -1439380.1 0 -1439380.1 3757170.7 527.4232 534.01814 493.01515 233.71585 -13.55739 -27.811312 146 249480 0 518.1501 -1439380.1 0 -1439380.1 3757170.7 527.27839 534.1879 492.984 233.75646 -13.34509 -27.735895 147 249480 0 518.17661 -1439380.2 0 -1439380.2 3757170.7 527.18478 534.34039 493.00467 233.76965 -13.196497 -27.717554 148 249480 0 518.10283 -1439380.2 0 -1439380.2 3757170.7 527.06749 534.29633 492.94466 233.76553 -13.17318 -27.731576 149 249480 0 518.03361 -1439380.2 0 -1439380.2 3757170.7 527.01567 534.24629 492.83888 233.76683 -13.176881 -27.740388 150 249480 0 518.01924 -1439380.2 0 -1439380.2 3757170.7 526.98327 534.2506 492.82385 233.76317 -13.177787 -27.745027 151 249480 0 518.01949 -1439380.2 0 -1439380.2 3757170.7 526.98288 534.25129 492.82431 233.76295 -13.177899 -27.745095 152 249480 0 518.01952 -1439380.2 0 -1439380.2 3757170.7 526.98289 534.25132 492.82435 233.76294 -13.177902 -27.745095 153 249480 0 518.01953 -1439380.2 0 -1439380.2 3757170.7 526.98289 534.25134 492.82437 233.76294 -13.177904 -27.745096 154 249480 0 518.01954 -1439380.2 0 -1439380.2 3757170.7 526.98289 534.25135 492.82438 233.76293 -13.177905 -27.745096 155 249480 0 518.01954 -1439380.2 0 -1439380.2 3757170.7 526.98289 534.25135 492.82438 233.76293 -13.177905 -27.745096 156 249480 0 518.01954 -1439380.2 0 -1439380.2 3757170.7 526.98289 534.25136 492.82439 233.76293 -13.177905 -27.745096 157 249480 0 518.01955 -1439380.2 0 -1439380.2 3757170.7 526.98289 534.25136 492.82439 233.76293 -13.177905 -27.745096 158 249480 0 518.01955 -1439380.2 0 -1439380.2 3757170.7 526.98289 534.25136 492.82439 233.76293 -13.177905 -27.745096 Loop time of 78.3729 on 4 procs for 158 steps with 249480 atoms 98.6% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1439362.04020565 -1439380.17738262 -1439380.17738262 Force two-norm initial, final = 6.5904542 0.13262586 Force max component initial, final = 0.42464962 0.0019366304 Final line search alpha, max atom move = 4.7683716e-07 9.2345732e-10 Iterations, force evaluations = 158 627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.897 | 72.347 | 73.263 | 6.4 | 92.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.4093 | 4.9417 | 5.4205 | 16.2 | 6.31 Output | 0.10303 | 0.10451 | 0.10876 | 0.8 | 0.13 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9795 | | | 1.25 Nlocal: 62370 ave 62986 max 61754 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 39636.5 ave 40247 max 39032 min Histogram: 1 0 1 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: 8.73993e+06 ave 8.82471e+06 max 8.65509e+06 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 34959716 Ave neighs/atom = 140.13034 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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 50 75 15 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 : 158 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) = 63.36 | 63.56 | 63.77 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 158 249480 0 518.01955 -1439380.2 0 -1439380.2 3757170.7 526.98289 534.25136 492.82439 233.76293 -13.177905 -27.745096 159 249480 0 312.69278 -1439380.2 0 -1439380.2 3757444 321.78613 327.6849 288.60731 231.13761 -2.427965 -16.292696 160 249480 0 306.3791 -1439380.2 0 -1439380.2 3757452.4 315.47774 321.31572 282.34383 231.00533 -2.2899268 -15.992353 161 249480 0 305.5899 -1439380.2 0 -1439380.2 3757453.4 314.6893 320.51917 281.56122 230.98843 -2.2728415 -15.954911 162 249480 0 305.39262 -1439380.2 0 -1439380.2 3757453.7 314.49221 320.32004 281.36559 230.9842 -2.2685825 -15.945553 163 249480 0 305.36796 -1439380.2 0 -1439380.2 3757453.7 314.46758 320.29515 281.34114 230.98367 -2.2680505 -15.944383 164 249480 0 305.36757 -1439380.2 0 -1439380.2 3757453.7 314.46719 320.29477 281.34076 230.98366 -2.2680422 -15.944364 165 249480 0 305.36141 -1439380.2 0 -1439380.2 3757453.7 314.46103 320.28854 281.33464 230.98353 -2.2679092 -15.944072 166 249480 0 305.33675 -1439380.2 0 -1439380.2 3757453.7 314.4364 320.26365 281.31019 230.983 -2.2673772 -15.942902 167 249480 0 305.33058 -1439380.2 0 -1439380.2 3757453.8 314.43024 320.25743 281.30408 230.98286 -2.2672443 -15.94261 168 249480 0 305.32904 -1439380.2 0 -1439380.2 3757453.8 314.4287 320.25588 281.30255 230.98283 -2.267211 -15.942537 169 249480 0 305.32866 -1439380.2 0 -1439380.2 3757453.8 314.42832 320.25549 281.30217 230.98282 -2.2672027 -15.942518 170 249480 0 305.32866 -1439380.2 0 -1439380.2 3757453.8 314.42832 320.25549 281.30217 230.98282 -2.2672027 -15.942518 Loop time of 24.9695 on 4 procs for 12 steps with 249480 atoms 98.1% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1439380.17738256 -1439380.21928896 -1439380.21928896 Force two-norm initial, final = 2152.578 1298.7763 Force max component initial, final = 1252.8417 751.04959 Final line search alpha, max atom move = 3.9680898e-15 2.9802322e-12 Iterations, force evaluations = 12 193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.24 | 22.481 | 22.661 | 3.8 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93353 | 1.1345 | 1.4076 | 17.8 | 4.54 Output | 0.0072449 | 0.0073437 | 0.0076066 | 0.2 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.347 | | | 5.39 Nlocal: 62370 ave 62810 max 61908 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 39605.2 ave 40150 max 39077 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: 8.73772e+06 ave 8.79868e+06 max 8.67363e+06 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 34950872 Ave neighs/atom = 140.09489 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:04:33