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 (297.67137 448.12543 88.70034) with tilt (0 -0.41373666 0) 2 by 2 by 1 MPI processor grid reading atoms ... 785664 atoms reading velocities ... 785664 velocities read_data CPU = 2.859 seconds Changing box ... triclinic box = (0 0 0) to (297.67137 448.12543 88.70034) with tilt (0 -0.41373666 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_102190350384_005#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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, bins = 73 110 22 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) = 177.3 | 177.5 | 177.7 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 785664 0 285.34941 -4533067.8 0 -4533067.8 11832103 326.09898 245.08291 284.86635 68.334941 1.9116406 3.7447074 1 785664 0 283.28024 -4533069.4 0 -4533069.4 11832103 324.17088 243.62627 282.04358 68.113751 1.9258839 3.7846103 2 785664 0 281.87841 -4533070.7 0 -4533070.7 11832103 321.59923 242.69413 281.34187 67.326731 1.929451 3.8576631 3 785664 0 279.74607 -4533071.4 0 -4533071.4 11832103 318.5985 241.86043 278.77929 67.103925 1.9459462 3.9417304 4 785664 0 278.19931 -4533071.9 0 -4533071.9 11832103 315.88229 241.262 277.45363 67.260722 1.9597268 4.0452065 5 785664 0 278.26724 -4533072.3 0 -4533072.3 11832103 314.84735 241.73459 278.21977 67.812266 1.9526628 4.1257833 6 785664 0 278.1265 -4533072.9 0 -4533072.9 11832103 313.47842 243.05512 277.84595 69.163354 1.9746228 4.295011 7 785664 0 278.3933 -4533073.5 0 -4533073.5 11832103 312.58452 244.98553 277.60985 70.007216 2.0235222 4.4294775 8 785664 0 278.82179 -4533074.2 0 -4533074.2 11832103 311.55096 247.09084 277.82357 70.731044 2.091533 4.5849488 9 785664 0 278.3495 -4533074.5 0 -4533074.5 11832103 310.67342 247.09987 277.2752 71.245722 2.1157126 4.6434468 10 785664 0 277.6946 -4533074.8 0 -4533074.8 11832103 309.4851 247.18724 276.41146 72.146924 2.1613093 4.7293965 11 785664 0 277.29175 -4533075.1 0 -4533075.1 11832103 307.89575 248.24771 275.73179 73.700774 2.2582315 4.9103322 12 785664 0 277.5528 -4533075.7 0 -4533075.7 11832103 306.98813 250.02776 275.6425 74.894434 2.3391772 5.072549 13 785664 0 277.9365 -4533076.1 0 -4533076.1 11832103 306.47696 252.08071 275.25183 76.275522 2.3901134 5.1978629 14 785664 0 278.89668 -4533076.7 0 -4533076.7 11832103 305.49629 255.84842 275.34533 79.4446 2.448622 5.3968962 15 785664 0 279.11121 -4533077.3 0 -4533077.3 11832103 304.74056 257.31289 275.2802 81.553306 2.4535026 5.4683237 16 785664 0 278.66566 -4533077.5 0 -4533077.5 11832103 304.13447 257.267 274.59551 82.251939 2.4454072 5.4794507 17 785664 0 278.582 -4533077.7 0 -4533077.7 11832103 303.53403 257.564 274.64798 82.681529 2.4205929 5.4878093 18 785664 0 278.00567 -4533077.8 0 -4533077.8 11832103 302.16356 258.29411 273.55934 83.928569 2.3610154 5.4861685 19 785664 0 277.86463 -4533078 0 -4533078 11832103 300.78227 260.03603 272.77557 85.687979 2.2726531 5.4720936 20 785664 0 278.62562 -4533078.4 0 -4533078.4 11832103 300.2095 262.54772 273.11965 87.449741 2.2034972 5.4730485 21 785664 0 279.49794 -4533078.7 0 -4533078.7 11832103 299.8188 265.10523 273.5698 89.398129 2.1678383 5.5103854 22 785664 0 279.91374 -4533079 0 -4533079 11832103 298.81871 267.45038 273.47213 91.820379 2.1486525 5.5751774 23 785664 0 279.94759 -4533079.2 0 -4533079.2 11832103 298.48416 267.85716 273.50145 92.537826 2.1403822 5.5892204 24 785664 0 279.84683 -4533079.4 0 -4533079.4 11832103 298.16277 268.1177 273.26001 93.222277 2.1486556 5.6106469 25 785664 0 279.78788 -4533079.5 0 -4533079.5 11832103 297.83063 268.36888 273.16413 93.752584 2.1505235 5.6219233 26 785664 0 280.02612 -4533079.6 0 -4533079.6 11832103 297.71195 268.96291 273.4035 94.011348 2.162726 5.6234188 27 785664 0 280.18413 -4533079.6 0 -4533079.6 11832103 297.56759 269.58775 273.39705 94.393292 2.1693348 5.6267982 28 785664 0 280.17502 -4533079.7 0 -4533079.7 11832103 297.48165 269.65308 273.39033 94.551448 2.1710614 5.6301008 29 785664 0 280.15504 -4533079.7 0 -4533079.7 11832103 297.25931 269.75753 273.44828 94.780387 2.1735023 5.6340478 30 785664 0 280.09695 -4533079.7 0 -4533079.7 11832103 297.03762 269.93342 273.31981 95.076641 2.1750843 5.6400704 31 785664 0 280.15368 -4533079.8 0 -4533079.8 11832103 296.9058 270.32512 273.2301 95.320841 2.1767013 5.6429595 32 785664 0 280.29251 -4533079.8 0 -4533079.8 11832103 296.75839 270.80819 273.31096 95.577946 2.1820228 5.6435388 33 785664 0 280.29182 -4533079.9 0 -4533079.9 11832103 296.67446 270.86788 273.33311 95.691601 2.178616 5.6475634 34 785664 0 280.21541 -4533079.9 0 -4533079.9 11832103 296.484 270.96429 273.19795 95.971354 2.1767828 5.6483856 35 785664 0 280.26312 -4533080 0 -4533080 11832103 296.17973 271.36417 273.24546 96.455556 2.171578 5.6529294 36 785664 0 280.47961 -4533080.1 0 -4533080.1 11832103 295.53304 272.68937 273.21641 97.552719 2.1647483 5.6546214 37 785664 0 280.86236 -4533080.3 0 -4533080.3 11832103 294.63912 274.85206 273.0959 99.402832 2.1495703 5.6632356 38 785664 0 281.77035 -4533080.5 0 -4533080.5 11832103 293.50435 278.32273 273.48397 102.31697 2.125817 5.6853455 39 785664 0 281.94629 -4533080.8 0 -4533080.8 11832103 292.78408 279.48169 273.57309 103.75177 2.1112097 5.6908753 40 785664 0 281.7668 -4533080.9 0 -4533080.9 11832103 292.38131 279.62949 273.28962 104.32475 2.105869 5.6913854 41 785664 0 281.78899 -4533080.9 0 -4533080.9 11832103 292.31484 279.69367 273.35846 104.39843 2.1034723 5.6906409 42 785664 0 281.77399 -4533080.9 0 -4533080.9 11832103 292.15621 279.8323 273.33346 104.57246 2.0942524 5.692671 43 785664 0 281.7516 -4533080.9 0 -4533080.9 11832103 291.76158 280.29254 273.20067 105.03565 2.0786484 5.6933242 44 785664 0 281.97475 -4533081 0 -4533081 11832103 291.40015 281.19951 273.32459 105.64839 2.0520906 5.678793 45 785664 0 282.14921 -4533081.1 0 -4533081.1 11832103 291.2527 281.78457 273.41036 106.02798 2.040449 5.6717635 46 785664 0 282.3557 -4533081.1 0 -4533081.1 11832103 291.08572 282.46797 273.51341 106.48956 2.0185386 5.6753427 47 785664 0 282.62288 -4533081.2 0 -4533081.2 11832103 290.77618 283.40582 273.68666 107.27346 2.000477 5.6672074 48 785664 0 282.91792 -4533081.2 0 -4533081.2 11832103 290.31647 284.60029 273.83701 108.62076 1.9711574 5.6622574 49 785664 0 283.01859 -4533081.3 0 -4533081.3 11832103 289.97944 285.17924 273.89709 109.32503 1.955557 5.6681959 50 785664 0 282.99566 -4533081.4 0 -4533081.4 11832103 289.66878 285.5489 273.76932 109.80895 1.9595945 5.6713411 51 785664 0 282.99766 -4533081.5 0 -4533081.5 11832103 289.4321 285.85311 273.70775 110.1455 1.9594767 5.6772497 52 785664 0 282.99154 -4533081.5 0 -4533081.5 11832103 289.36402 285.93102 273.67956 110.22232 1.9627928 5.6785717 53 785664 0 282.99334 -4533081.5 0 -4533081.5 11832103 289.35312 285.96051 273.6664 110.23385 1.9624044 5.6775363 54 785664 0 283.00421 -4533081.5 0 -4533081.5 11832103 289.34018 285.99645 273.67602 110.23971 1.9609876 5.6786128 55 785664 0 283.00208 -4533081.5 0 -4533081.5 11832103 289.32167 286.02041 273.66415 110.24802 1.9668989 5.6780934 56 785664 0 282.99321 -4533081.5 0 -4533081.5 11832103 289.24567 286.0695 273.66446 110.25502 1.9717248 5.6821821 57 785664 0 282.94269 -4533081.6 0 -4533081.6 11832103 289.12445 286.10838 273.59525 110.27647 1.9824853 5.6858146 58 785664 0 282.87326 -4533081.6 0 -4533081.6 11832103 288.91366 286.16783 273.5383 110.32036 2.0055002 5.6969995 59 785664 0 282.80182 -4533081.6 0 -4533081.6 11832103 288.65338 286.27184 273.48024 110.36637 2.0336636 5.7087045 60 785664 0 282.71124 -4533081.6 0 -4533081.6 11832103 288.29912 286.48571 273.34889 110.48284 2.0723604 5.7275445 61 785664 0 282.72268 -4533081.7 0 -4533081.7 11832103 287.94881 286.84389 273.37535 110.61162 2.1093692 5.7408918 62 785664 0 282.71689 -4533081.7 0 -4533081.7 11832103 287.5752 287.2254 273.35007 110.7958 2.1396849 5.753625 63 785664 0 282.66367 -4533081.7 0 -4533081.7 11832103 287.5188 287.20336 273.26885 110.8496 2.1309563 5.7507202 64 785664 0 282.64374 -4533081.8 0 -4533081.8 11832103 287.40264 287.24745 273.28115 110.92782 2.1029806 5.7400386 65 785664 0 282.6728 -4533081.8 0 -4533081.8 11832103 287.28893 287.42088 273.30859 111.12607 2.0534182 5.7240237 66 785664 0 282.75556 -4533081.8 0 -4533081.8 11832103 287.22699 287.67292 273.36676 111.3164 2.0043262 5.7014431 67 785664 0 282.77564 -4533081.8 0 -4533081.8 11832103 287.22574 287.72092 273.38026 111.32267 2.0034487 5.6999162 68 785664 0 282.78748 -4533081.9 0 -4533081.9 11832103 287.24058 287.75638 273.36549 111.35592 2.0015886 5.694297 69 785664 0 282.80066 -4533081.9 0 -4533081.9 11832103 287.2468 287.76459 273.39059 111.38604 1.9969908 5.6945956 70 785664 0 282.79069 -4533081.9 0 -4533081.9 11832103 287.23973 287.76706 273.36527 111.47273 1.9887666 5.6898532 71 785664 0 282.79484 -4533081.9 0 -4533081.9 11832103 287.24183 287.79481 273.34787 111.57662 1.9761081 5.6878614 72 785664 0 282.82233 -4533081.9 0 -4533081.9 11832103 287.25328 287.82747 273.38625 111.59509 1.9716176 5.6868649 73 785664 0 282.86456 -4533081.9 0 -4533081.9 11832103 287.26606 287.89679 273.43083 111.65096 1.9635001 5.6863445 74 785664 0 282.87776 -4533081.9 0 -4533081.9 11832103 287.26216 287.9454 273.4257 111.71111 1.9563716 5.6857054 75 785664 0 282.86 -4533081.9 0 -4533081.9 11832103 287.24384 287.93218 273.40398 111.72315 1.9551642 5.6850132 76 785664 0 282.84126 -4533081.9 0 -4533081.9 11832103 287.23073 287.91574 273.37731 111.75765 1.9554047 5.6849069 77 785664 0 282.82903 -4533081.9 0 -4533081.9 11832103 287.21237 287.91518 273.35955 111.79644 1.952699 5.6848307 78 785664 0 282.83755 -4533081.9 0 -4533081.9 11832103 287.21229 287.9337 273.36665 111.79772 1.9523243 5.6840814 79 785664 0 282.88401 -4533081.9 0 -4533081.9 11832103 287.22675 288.02523 273.40005 111.81288 1.9499815 5.6838074 80 785664 0 282.89793 -4533081.9 0 -4533081.9 11832103 287.22528 288.05282 273.4157 111.82074 1.9494989 5.6841962 81 785664 0 282.88277 -4533081.9 0 -4533081.9 11832103 287.20819 288.03114 273.409 111.83207 1.9478907 5.6837381 82 785664 0 282.87044 -4533081.9 0 -4533081.9 11832103 287.20061 288.01963 273.39108 111.84614 1.9481575 5.6845777 83 785664 0 282.85735 -4533081.9 0 -4533081.9 11832103 287.17755 288.01513 273.37936 111.86626 1.9479722 5.6834598 84 785664 0 282.84595 -4533081.9 0 -4533081.9 11832103 287.12653 288.06199 273.34933 111.96516 1.9415766 5.6846803 85 785664 0 282.83858 -4533082 0 -4533082 11832103 286.95269 288.2748 273.28825 112.27405 1.9242259 5.6880632 86 785664 0 282.87277 -4533082 0 -4533082 11832103 286.87412 288.44549 273.29871 112.40303 1.9118482 5.6862348 87 785664 0 282.94359 -4533082 0 -4533082 11832103 286.73307 288.7842 273.31349 112.63152 1.8957402 5.6784957 88 785664 0 282.96631 -4533082.1 0 -4533082.1 11832103 286.67278 288.88422 273.34192 112.70265 1.8892531 5.6794278 89 785664 0 282.95958 -4533082.1 0 -4533082.1 11832103 286.58688 288.93066 273.3612 112.77821 1.8839002 5.6802727 90 785664 0 282.85617 -4533082.1 0 -4533082.1 11832103 286.39442 288.93344 273.24065 112.91835 1.8759075 5.6802667 91 785664 0 282.81751 -4533082.1 0 -4533082.1 11832103 286.28297 288.97835 273.19121 112.99455 1.8744084 5.6795899 92 785664 0 282.86849 -4533082.1 0 -4533082.1 11832103 286.22594 289.11499 273.26455 113.02893 1.8769963 5.6804738 93 785664 0 282.89161 -4533082.1 0 -4533082.1 11832103 286.2158 289.20795 273.25107 113.05534 1.873603 5.6817528 94 785664 0 282.88465 -4533082.2 0 -4533082.2 11832103 286.18963 289.22609 273.23824 113.0534 1.8745295 5.6804261 95 785664 0 282.8661 -4533082.2 0 -4533082.2 11832103 286.16776 289.22175 273.2088 113.05269 1.8749613 5.6815418 96 785664 0 282.83978 -4533082.2 0 -4533082.2 11832103 286.11187 289.22213 273.18535 113.0448 1.8763529 5.6794778 97 785664 0 282.78561 -4533082.2 0 -4533082.2 11832103 286.00491 289.22393 273.128 113.02714 1.8820832 5.6784811 98 785664 0 282.73818 -4533082.2 0 -4533082.2 11832103 285.89907 289.23825 273.07722 112.99925 1.8855508 5.6759318 99 785664 0 282.7244 -4533082.2 0 -4533082.2 11832103 285.81868 289.25567 273.09886 112.96599 1.8866601 5.6768373 100 785664 0 282.68772 -4533082.2 0 -4533082.2 11832103 285.74402 289.24755 273.07158 112.95051 1.8885743 5.6755591 101 785664 0 282.66845 -4533082.2 0 -4533082.2 11832103 285.6909 289.24946 273.06498 112.94393 1.8896757 5.6764898 102 785664 0 282.65289 -4533082.2 0 -4533082.2 11832103 285.63954 289.26675 273.05238 112.94382 1.8881732 5.6765066 103 785664 0 282.60987 -4533082.2 0 -4533082.2 11832103 285.57019 289.28304 272.97639 112.97325 1.8876296 5.6769604 104 785664 0 282.59179 -4533082.3 0 -4533082.3 11832103 285.50698 289.30594 272.96246 112.99526 1.8862713 5.6773022 105 785664 0 282.58301 -4533082.3 0 -4533082.3 11832103 285.48219 289.30561 272.96123 113.00519 1.8838839 5.6762635 106 785664 0 282.5707 -4533082.3 0 -4533082.3 11832103 285.47393 289.29646 272.9417 113.02065 1.8826852 5.675395 107 785664 0 282.5757 -4533082.3 0 -4533082.3 11832103 285.45943 289.31134 272.95633 113.0324 1.8800391 5.6741664 108 785664 0 282.58176 -4533082.3 0 -4533082.3 11832103 285.44976 289.33453 272.96098 113.05779 1.8756784 5.6725027 109 785664 0 282.60165 -4533082.3 0 -4533082.3 11832103 285.4319 289.38747 272.98557 113.10803 1.8655273 5.6715659 110 785664 0 282.58755 -4533082.3 0 -4533082.3 11832103 285.36126 289.46556 272.93581 113.25361 1.8464082 5.666288 111 785664 0 282.57002 -4533082.4 0 -4533082.4 11832103 285.20028 289.65725 272.85254 113.62343 1.7896581 5.6609054 112 785664 0 282.61089 -4533082.4 0 -4533082.4 11832103 285.04812 289.95905 272.8255 114.01862 1.7364995 5.6510554 113 785664 0 282.65496 -4533082.4 0 -4533082.4 11832103 284.84636 290.34689 272.77163 114.53245 1.6714095 5.6392189 114 785664 0 282.62351 -4533082.5 0 -4533082.5 11832103 284.74434 290.40825 272.71794 114.64394 1.6595752 5.6346425 115 785664 0 282.59174 -4533082.5 0 -4533082.5 11832103 284.59825 290.48926 272.68771 114.71934 1.6484116 5.6365642 116 785664 0 282.60475 -4533082.5 0 -4533082.5 11832103 284.57422 290.52664 272.71339 114.71168 1.6488211 5.6383582 117 785664 0 282.60446 -4533082.5 0 -4533082.5 11832103 284.56836 290.52754 272.71749 114.69978 1.6523099 5.6396386 118 785664 0 282.54512 -4533082.6 0 -4533082.6 11832103 284.47705 290.48715 272.67116 114.60077 1.6745217 5.6475053 119 785664 0 282.43736 -4533082.6 0 -4533082.6 11832103 284.31003 290.41022 272.59185 114.42898 1.7123146 5.6559224 120 785664 0 282.34918 -4533082.6 0 -4533082.6 11832103 284.17294 290.35159 272.52301 114.26692 1.7403497 5.667702 121 785664 0 282.33233 -4533082.6 0 -4533082.6 11832103 284.13331 290.34604 272.51764 114.21375 1.748081 5.6667675 122 785664 0 282.29327 -4533082.6 0 -4533082.6 11832103 284.08332 290.31564 272.48084 114.1699 1.7538011 5.6621754 123 785664 0 282.23932 -4533082.6 0 -4533082.6 11832103 284.01329 290.26343 272.44124 114.08827 1.7572989 5.6592161 124 785664 0 282.21919 -4533082.6 0 -4533082.6 11832103 283.98424 290.24366 272.42967 114.05458 1.7589246 5.658455 125 785664 0 282.21173 -4533082.6 0 -4533082.6 11832103 283.97572 290.23674 272.42272 114.04648 1.7591141 5.6570849 126 785664 0 282.20692 -4533082.6 0 -4533082.6 11832103 283.97228 290.23403 272.41445 114.04054 1.7607031 5.6576861 127 785664 0 282.20442 -4533082.6 0 -4533082.6 11832103 283.96007 290.23329 272.41989 114.02335 1.7611942 5.6593273 128 785664 0 282.19971 -4533082.6 0 -4533082.6 11832103 283.95535 290.22911 272.41468 114.01712 1.7595706 5.6597066 129 785664 0 282.18854 -4533082.6 0 -4533082.6 11832103 283.94272 290.21952 272.40339 114.00794 1.7601879 5.6599964 130 785664 0 282.16153 -4533082.6 0 -4533082.6 11832103 283.89845 290.19011 272.39602 113.95888 1.762693 5.6593646 131 785664 0 282.03969 -4533082.6 0 -4533082.6 11832103 283.73254 290.06649 272.32004 113.78502 1.7794128 5.6551997 132 785664 0 281.94974 -4533082.7 0 -4533082.7 11832103 283.62428 289.98945 272.2355 113.68426 1.7887823 5.6549533 133 785664 0 281.90267 -4533082.7 0 -4533082.7 11832103 283.55718 289.95057 272.20027 113.62909 1.7904527 5.6544939 134 785664 0 281.83837 -4533082.7 0 -4533082.7 11832103 283.45812 289.89917 272.15783 113.533 1.8003031 5.6512162 135 785664 0 281.7673 -4533082.7 0 -4533082.7 11832103 283.37187 289.83938 272.09065 113.46647 1.8034212 5.650966 136 785664 0 281.72226 -4533082.7 0 -4533082.7 11832103 283.30949 289.80587 272.05141 113.42696 1.8079935 5.6495013 137 785664 0 281.6826 -4533082.7 0 -4533082.7 11832103 283.24839 289.78333 272.01607 113.39844 1.8071188 5.6503608 138 785664 0 281.67008 -4533082.7 0 -4533082.7 11832103 283.23126 289.77145 272.00753 113.38969 1.8050925 5.6492208 139 785664 0 281.6569 -4533082.7 0 -4533082.7 11832103 283.20012 289.76102 272.00957 113.39778 1.8023185 5.6494904 140 785664 0 281.61532 -4533082.7 0 -4533082.7 11832103 283.13235 289.74786 271.96573 113.44796 1.7896207 5.653459 141 785664 0 281.59826 -4533082.7 0 -4533082.7 11832103 283.10645 289.75911 271.92922 113.48298 1.7837198 5.6542016 142 785664 0 281.58247 -4533082.8 0 -4533082.8 11832103 283.05531 289.7976 271.89451 113.55155 1.7736182 5.6544785 143 785664 0 281.55818 -4533082.8 0 -4533082.8 11832103 283.00251 289.85395 271.81809 113.70507 1.7474352 5.6554931 144 785664 0 281.54044 -4533082.8 0 -4533082.8 11832103 282.96383 289.88846 271.76902 113.82173 1.7321306 5.6536899 145 785664 0 281.54062 -4533082.9 0 -4533082.9 11832103 282.95582 289.91571 271.75034 113.87109 1.7204783 5.6538016 146 785664 0 281.49252 -4533082.9 0 -4533082.9 11832103 282.88939 289.88831 271.69986 113.90127 1.7135731 5.6483968 147 785664 0 281.49358 -4533082.9 0 -4533082.9 11832103 282.86405 289.90168 271.71501 113.91369 1.7068633 5.6481717 148 785664 0 281.51284 -4533082.9 0 -4533082.9 11832103 282.86603 289.94026 271.73223 113.91225 1.7028517 5.6478463 149 785664 0 281.51272 -4533082.9 0 -4533082.9 11832103 282.86298 289.95236 271.72281 113.91314 1.7052449 5.6464578 150 785664 0 281.506 -4533082.9 0 -4533082.9 11832103 282.84593 289.95679 271.71528 113.89757 1.7074311 5.6430844 151 785664 0 281.50168 -4533082.9 0 -4533082.9 11832103 282.8393 289.95791 271.70783 113.89201 1.7072002 5.6441502 152 785664 0 281.49789 -4533082.9 0 -4533082.9 11832103 282.83441 289.95391 271.70535 113.88933 1.7091822 5.6433252 153 785664 0 281.49394 -4533082.9 0 -4533082.9 11832103 282.82656 289.95198 271.70329 113.88464 1.7105364 5.6433202 154 785664 0 281.49387 -4533082.9 0 -4533082.9 11832103 282.82466 289.95291 271.70402 113.88206 1.7100552 5.6430753 155 785664 0 281.48114 -4533082.9 0 -4533082.9 11832103 282.79311 289.94916 271.70114 113.84774 1.7119515 5.6441074 156 785664 0 281.47732 -4533082.9 0 -4533082.9 11832103 282.7873 289.94817 271.6965 113.8419 1.7123066 5.6438812 157 785664 0 281.47116 -4533082.9 0 -4533082.9 11832103 282.77974 289.94951 271.68423 113.83986 1.7139466 5.6431708 158 785664 0 281.47118 -4533082.9 0 -4533082.9 11832103 282.77971 289.94956 271.68428 113.83977 1.7139581 5.6431645 159 785664 0 281.47118 -4533082.9 0 -4533082.9 11832103 282.77971 289.94956 271.68428 113.83977 1.7139581 5.6431645 Loop time of 210.305 on 4 procs for 159 steps with 785664 atoms 98.7% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4533067.76189001 -4533082.91389963 -4533082.91389963 Force two-norm initial, final = 5.2153949 0.071972354 Force max component initial, final = 0.26362409 0.00059545243 Final line search alpha, max atom move = 1.9073486e-06 1.1357354e-09 Iterations, force evaluations = 159 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.41 | 193.73 | 194.04 | 1.6 | 92.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 14.373 | 14.72 | 15.075 | 6.6 | 7.00 Output | 0.28465 | 0.28653 | 0.29151 | 0.5 | 0.14 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.573 | | | 0.75 Nlocal: 196416 ave 196736 max 196096 min Histogram: 1 1 0 0 0 0 0 0 0 2 Nghost: 79812 ave 80094 max 79528 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 2.75091e+07 ave 2.75513e+07 max 2.74669e+07 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 1.1003642e+08 Ave neighs/atom = 140.05531 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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, bins = 73 110 22 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 : 159 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) = 178.4 | 178.4 | 178.4 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 159 785664 0 281.47118 -4533082.9 0 -4533082.9 11832103 282.77971 289.94956 271.68428 113.83977 1.7139581 5.6431645 160 785664 0 281.46957 -4533082.9 0 -4533082.9 11832103 282.7781 289.94793 271.68267 113.83976 1.7139358 5.6431322 161 785664 0 281.46957 -4533082.9 0 -4533082.9 11832103 282.7781 289.94793 271.68267 113.83976 1.7139358 5.6431322 Loop time of 20.9114 on 4 procs for 2 steps with 785664 atoms 95.5% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4533082.91389954 -4533082.91390257 -4533082.91390257 Force two-norm initial, final = 3647.9251 3647.9047 Force max component initial, final = 2141.2828 2141.2709 Final line search alpha, max atom move = 6.9590267e-16 1.4901161e-12 Iterations, force evaluations = 2 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.049 | 16.108 | 16.177 | 1.5 | 77.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3382 | 1.4077 | 1.4669 | 4.9 | 6.73 Output | 0.0016846 | 0.0016994 | 0.0017307 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.394 | | | 16.23 Nlocal: 196416 ave 196608 max 196224 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 79749.5 ave 80027 max 79457 min Histogram: 1 0 0 0 1 1 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 2.75068e+07 ave 2.75323e+07 max 2.74812e+07 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 1.1002701e+08 Ave neighs/atom = 140.04334 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:03:59