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 (143.94011 217.12277 44.317941) with tilt (0 -0.42721719 0) 1 by 2 by 1 MPI processor grid reading atoms ... 92160 atoms reading velocities ... 92160 velocities read_data CPU = 0.342 seconds Changing box ... triclinic box = (0 0 0) to (143.94011 217.12277 44.317941) with tilt (0 -0.42721719 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 = 45 67 14 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) = 35.05 | 35.05 | 35.05 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 92160 0 585.84641 -531649.46 0 -531649.46 1385054.2 923.46605 476.90467 357.1685 339.51444 -9.7440159 8.476206 1 92160 0 576.68045 -531652.15 0 -531652.15 1385054.2 927.15291 468.9336 333.95484 349.72635 -6.2321599 9.1776392 2 92160 0 571.20883 -531653.11 0 -531653.11 1385054.2 925.5343 466.07226 322.01993 357.46928 -2.4418395 10.789336 3 92160 0 566.94144 -531653.97 0 -531653.97 1385054.2 912.40323 462.49692 325.92416 349.98458 -0.10548761 12.044999 4 92160 0 565.98617 -531654.51 0 -531654.51 1385054.2 910.31553 461.31092 326.33204 344.21303 2.5086242 14.024031 5 92160 0 563.30802 -531655.14 0 -531655.14 1385054.2 915.53539 458.87846 315.51021 350.20429 4.6547323 15.653432 6 92160 0 563.30334 -531655.54 0 -531655.54 1385054.2 915.71751 459.39855 314.79396 344.71223 4.9976255 16.024391 7 92160 0 562.46517 -531655.89 0 -531655.89 1385054.2 909.7059 457.56441 320.12521 338.61212 4.5689197 15.994502 8 92160 0 560.89063 -531656.02 0 -531656.02 1385054.2 908.0993 454.11968 320.45291 339.8427 4.5119499 16.110435 9 92160 0 560.44873 -531656.18 0 -531656.18 1385054.2 906.44234 451.42488 323.47897 339.12363 4.7965181 16.405175 10 92160 0 560.3085 -531656.31 0 -531656.31 1385054.2 906.26194 451.44629 323.21727 338.42144 4.8399105 16.563623 11 92160 0 558.60987 -531656.4 0 -531656.4 1385054.2 906.5697 450.14614 319.11377 340.54465 4.8683194 16.802025 12 92160 0 557.99039 -531656.47 0 -531656.47 1385054.2 905.95858 450.16362 317.84897 339.20434 5.0709877 16.969372 13 92160 0 558.33774 -531656.53 0 -531656.53 1385054.2 904.86335 450.35872 319.79116 337.07962 4.8479991 16.891504 14 92160 0 557.69393 -531656.57 0 -531656.57 1385054.2 904.0878 449.25353 319.74047 337.20369 4.8126068 16.855453 15 92160 0 557.18503 -531656.6 0 -531656.6 1385054.2 904.07679 448.71478 318.76351 338.06202 4.8813662 16.917117 16 92160 0 557.1067 -531656.65 0 -531656.65 1385054.2 903.59575 448.68514 319.03923 337.27408 4.9313416 16.947446 17 92160 0 554.14935 -531656.81 0 -531656.81 1385054.2 901.31961 445.09731 316.03112 338.14043 5.1695309 17.094894 18 92160 0 549.69622 -531657.11 0 -531657.11 1385054.2 894.13641 440.04467 314.90758 332.94956 5.4281784 17.504199 19 92160 0 548.28252 -531657.17 0 -531657.17 1385054.2 893.0288 438.5501 313.26866 333.03737 5.420085 17.5526 20 92160 0 548.28748 -531657.19 0 -531657.19 1385054.2 893.39442 438.74024 312.72779 333.60813 5.3674366 17.533733 21 92160 0 548.0416 -531657.21 0 -531657.21 1385054.2 893.24358 438.4802 312.40102 333.83115 5.3366443 17.432602 22 92160 0 548.2474 -531657.26 0 -531657.26 1385054.2 892.66318 439.03304 313.046 333.23137 5.2162063 17.319709 23 92160 0 547.96822 -531657.3 0 -531657.3 1385054.2 892.53071 439.04356 312.33039 334.07366 5.1540199 17.203059 24 92160 0 547.6114 -531657.32 0 -531657.32 1385054.2 892.56754 438.60829 311.65836 334.75951 5.1538107 17.196481 25 92160 0 547.41429 -531657.34 0 -531657.34 1385054.2 892.74565 438.27172 311.2255 335.44653 5.1260288 17.204342 26 92160 0 547.36531 -531657.35 0 -531657.35 1385054.2 892.43726 438.17097 311.48768 335.18713 5.1365551 17.24361 27 92160 0 547.09168 -531657.36 0 -531657.36 1385054.2 891.95387 437.79145 311.52973 334.85061 5.1752016 17.232497 28 92160 0 546.89105 -531657.38 0 -531657.38 1385054.2 891.34145 437.51244 311.81927 333.74467 5.2050511 17.258072 29 92160 0 545.24062 -531657.43 0 -531657.43 1385054.2 890.28655 435.67946 309.75585 333.69207 5.3427597 17.375249 30 92160 0 544.98591 -531657.45 0 -531657.45 1385054.2 890.22594 435.42501 309.3068 334.18192 5.3063622 17.412237 31 92160 0 545.28753 -531657.46 0 -531657.46 1385054.2 890.21472 435.69437 309.95348 333.86275 5.1961928 17.440898 32 92160 0 545.23708 -531657.47 0 -531657.47 1385054.2 890.26182 435.58687 309.86254 334.29712 5.1681861 17.446994 33 92160 0 544.99996 -531657.48 0 -531657.48 1385054.2 890.14796 435.34832 309.5036 334.57659 5.245208 17.416393 34 92160 0 545.03225 -531657.49 0 -531657.49 1385054.2 890.01163 435.38434 309.70077 334.29058 5.2739646 17.390603 35 92160 0 544.59541 -531657.5 0 -531657.5 1385054.2 889.81802 434.9716 308.9966 334.66891 5.2371021 17.341403 36 92160 0 544.29931 -531657.53 0 -531657.53 1385054.2 889.0605 435.0368 308.80063 334.35879 5.1275726 17.309482 37 92160 0 543.37403 -531657.57 0 -531657.57 1385054.2 888.26367 434.3063 307.55213 334.98969 5.1230674 17.192927 38 92160 0 543.04732 -531657.6 0 -531657.6 1385054.2 887.55763 433.91839 307.66595 334.45041 5.1314714 17.117217 39 92160 0 542.46881 -531657.62 0 -531657.62 1385054.2 886.98784 433.40274 307.01586 334.82383 5.1609567 17.187932 40 92160 0 541.70176 -531657.65 0 -531657.65 1385054.2 886.32665 432.53369 306.24495 334.84978 5.1657243 17.298159 41 92160 0 541.28984 -531657.68 0 -531657.68 1385054.2 886.00298 431.86477 306.00178 334.42241 5.1606732 17.274352 42 92160 0 540.57541 -531657.71 0 -531657.71 1385054.2 885.42927 431.09409 305.20286 334.41711 5.212836 17.319557 43 92160 0 540.49226 -531657.73 0 -531657.73 1385054.2 885.21548 430.98231 305.27899 333.96398 5.2117846 17.351052 44 92160 0 540.29093 -531657.73 0 -531657.73 1385054.2 885.32465 430.68745 304.8607 334.30869 5.2174887 17.358835 45 92160 0 540.26558 -531657.74 0 -531657.74 1385054.2 885.23846 430.66673 304.89156 334.25801 5.2139569 17.397385 46 92160 0 540.25947 -531657.74 0 -531657.74 1385054.2 885.03921 430.66717 305.07203 334.02802 5.2220209 17.409952 47 92160 0 540.1713 -531657.74 0 -531657.74 1385054.2 885.03749 430.52182 304.95458 334.08619 5.2357741 17.39091 48 92160 0 540.18828 -531657.75 0 -531657.75 1385054.2 884.87734 430.53405 305.15346 333.73476 5.2510243 17.39836 49 92160 0 539.55565 -531657.76 0 -531657.76 1385054.2 884.74569 429.77623 304.14503 334.11208 5.3484482 17.42146 50 92160 0 539.16799 -531657.77 0 -531657.77 1385054.2 884.53258 429.30883 303.66256 333.93464 5.3865288 17.463288 51 92160 0 539.23883 -531657.79 0 -531657.79 1385054.2 884.25423 429.40501 304.05726 333.46053 5.3248265 17.480456 52 92160 0 538.98268 -531657.8 0 -531657.8 1385054.2 884.11969 429.12219 303.70615 333.79792 5.3092435 17.479047 53 92160 0 539.05742 -531657.8 0 -531657.8 1385054.2 883.93347 429.20137 304.03741 333.53204 5.2850169 17.472934 54 92160 0 538.91108 -531657.81 0 -531657.81 1385054.2 883.86245 429.04039 303.8304 333.7679 5.2866127 17.460681 55 92160 0 538.85482 -531657.81 0 -531657.81 1385054.2 883.80696 429.04491 303.71261 333.80653 5.256697 17.444203 56 92160 0 538.46986 -531657.82 0 -531657.82 1385054.2 883.65731 428.70244 303.04982 334.28212 5.2641952 17.405633 57 92160 0 538.16074 -531657.83 0 -531657.83 1385054.2 883.09783 428.61686 302.76754 334.16517 5.2139705 17.332739 58 92160 0 538.2519 -531657.84 0 -531657.84 1385054.2 883.07662 428.77968 302.89939 334.00198 5.1668982 17.331683 59 92160 0 538.01682 -531657.85 0 -531657.85 1385054.2 883.29251 428.50578 302.25218 334.67563 5.1692298 17.345276 60 92160 0 538.0292 -531657.86 0 -531657.86 1385054.2 883.12749 428.46295 302.49717 334.44182 5.1689422 17.394528 61 92160 0 537.82492 -531657.87 0 -531657.87 1385054.2 882.73772 428.07325 302.6638 334.05065 5.2081262 17.380007 62 92160 0 537.58316 -531657.88 0 -531657.88 1385054.2 882.62536 427.6843 302.43982 333.98128 5.2817933 17.394352 63 92160 0 537.37734 -531657.89 0 -531657.89 1385054.2 882.52367 427.4784 302.12994 333.93022 5.2934363 17.444263 64 92160 0 536.9959 -531657.9 0 -531657.9 1385054.2 882.3257 427.02093 301.64108 333.90513 5.2768672 17.462722 65 92160 0 536.94183 -531657.91 0 -531657.91 1385054.2 881.90362 427.01232 301.90956 333.40228 5.2762258 17.484411 66 92160 0 536.74817 -531657.91 0 -531657.91 1385054.2 881.65327 426.82167 301.76956 333.33815 5.277497 17.481997 67 92160 0 536.58602 -531657.91 0 -531657.91 1385054.2 881.76511 426.60244 301.39051 333.65024 5.2735976 17.46403 68 92160 0 536.63285 -531657.92 0 -531657.92 1385054.2 881.80971 426.65486 301.43399 333.61629 5.2774301 17.478058 69 92160 0 536.5459 -531657.92 0 -531657.92 1385054.2 881.76677 426.56903 301.30189 333.74797 5.2979948 17.486357 70 92160 0 536.59701 -531657.92 0 -531657.92 1385054.2 881.71883 426.58909 301.48309 333.56066 5.2776323 17.470092 71 92160 0 536.3794 -531657.93 0 -531657.93 1385054.2 881.78379 426.37623 300.97817 334.10565 5.2740619 17.439735 72 92160 0 536.36586 -531657.94 0 -531657.94 1385054.2 881.67769 426.45918 300.96071 334.16516 5.2526354 17.434596 73 92160 0 536.39431 -531657.94 0 -531657.94 1385054.2 881.54456 426.50249 301.13588 333.93373 5.23831 17.436276 74 92160 0 536.21687 -531657.94 0 -531657.94 1385054.2 881.49574 426.30721 300.84767 334.10885 5.250196 17.433828 75 92160 0 536.18309 -531657.95 0 -531657.95 1385054.2 881.30642 426.30901 300.93384 333.78274 5.2370969 17.440122 76 92160 0 536.00012 -531657.95 0 -531657.95 1385054.2 881.23125 426.13472 300.63438 333.82813 5.2505542 17.433373 77 92160 0 535.89778 -531657.96 0 -531657.96 1385054.2 881.09592 425.98562 300.6118 333.48447 5.2702114 17.456815 78 92160 0 535.69562 -531657.96 0 -531657.96 1385054.2 881.0004 425.73014 300.35633 333.5022 5.2808012 17.469015 79 92160 0 535.67589 -531657.96 0 -531657.96 1385054.2 880.9957 425.67223 300.35972 333.66471 5.2634099 17.464063 80 92160 0 535.70963 -531657.97 0 -531657.97 1385054.2 880.99137 425.67286 300.46465 333.68308 5.2651599 17.474854 81 92160 0 535.63625 -531657.97 0 -531657.97 1385054.2 880.92821 425.59322 300.38732 333.70302 5.2855825 17.47464 82 92160 0 535.62639 -531657.97 0 -531657.97 1385054.2 880.79843 425.60787 300.47288 333.52848 5.2885103 17.462083 83 92160 0 535.55142 -531657.97 0 -531657.97 1385054.2 880.8895 425.5552 300.20957 333.77859 5.2714819 17.463945 84 92160 0 535.51067 -531657.98 0 -531657.98 1385054.2 880.96941 425.53422 300.02837 333.96827 5.2414586 17.488974 85 92160 0 535.40052 -531657.98 0 -531657.98 1385054.2 880.6834 425.42532 300.09284 333.82937 5.2348276 17.468431 86 92160 0 535.2917 -531657.99 0 -531657.99 1385054.2 880.44471 425.34173 300.08865 333.73121 5.2638841 17.435537 87 92160 0 535.17234 -531658 0 -531658 1385054.2 880.50565 425.23406 299.7773 333.90215 5.2698155 17.442369 88 92160 0 534.82646 -531658 0 -531658 1385054.2 880.47064 424.83119 299.17756 334.12201 5.2137994 17.447852 89 92160 0 534.21809 -531658.02 0 -531658.02 1385054.2 879.88592 424.2293 298.53906 333.79425 5.1162783 17.486159 90 92160 0 533.24941 -531658.06 0 -531658.06 1385054.2 878.58408 423.36181 297.80235 333.14266 5.1677966 17.507803 91 92160 0 531.46205 -531658.11 0 -531658.11 1385054.2 877.3456 421.45334 295.58721 333.57122 5.3363677 17.328527 92 92160 0 530.65373 -531658.16 0 -531658.16 1385054.2 876.52712 420.5677 294.86635 333.35306 5.3388039 17.296515 93 92160 0 530.49456 -531658.18 0 -531658.18 1385054.2 876.2748 420.40053 294.80836 333.28411 5.2795447 17.408707 94 92160 0 530.35052 -531658.18 0 -531658.18 1385054.2 876.39638 420.1245 294.53067 333.55664 5.2313431 17.433527 95 92160 0 530.41342 -531658.19 0 -531658.19 1385054.2 876.37287 420.12337 294.74401 333.43544 5.19331 17.554733 96 92160 0 530.3203 -531658.2 0 -531658.2 1385054.2 876.29262 420.03918 294.62911 333.55161 5.2496884 17.563891 97 92160 0 530.32843 -531658.2 0 -531658.2 1385054.2 876.27109 420.04273 294.67147 333.48061 5.266353 17.529308 98 92160 0 530.30718 -531658.2 0 -531658.2 1385054.2 876.24345 420.06616 294.61193 333.52835 5.2867981 17.531394 99 92160 0 530.31065 -531658.2 0 -531658.2 1385054.2 876.23453 420.07551 294.62191 333.47195 5.2762804 17.510264 100 92160 0 530.2063 -531658.2 0 -531658.2 1385054.2 876.22917 419.97451 294.41521 333.58715 5.244761 17.516477 101 92160 0 530.05059 -531658.2 0 -531658.2 1385054.2 876.18803 419.85367 294.11006 333.72061 5.1942229 17.539179 102 92160 0 530.04033 -531658.21 0 -531658.21 1385054.2 876.11914 419.86818 294.13366 333.63475 5.1989212 17.538191 103 92160 0 530.06729 -531658.21 0 -531658.21 1385054.2 876.01877 419.88654 294.29655 333.4762 5.2816199 17.491604 104 92160 0 529.97989 -531658.21 0 -531658.21 1385054.2 876.00915 419.75559 294.17493 333.59874 5.3233186 17.478482 105 92160 0 529.97103 -531658.21 0 -531658.21 1385054.2 875.99683 419.66671 294.24956 333.54271 5.3057378 17.508226 106 92160 0 529.99891 -531658.21 0 -531658.21 1385054.2 875.98346 419.69457 294.31869 333.47256 5.2668141 17.528998 107 92160 0 529.89727 -531658.22 0 -531658.22 1385054.2 875.97708 419.60676 294.10796 333.63074 5.2601346 17.530347 108 92160 0 529.94232 -531658.22 0 -531658.22 1385054.2 875.90864 419.66992 294.2484 333.39946 5.2473109 17.527392 109 92160 0 529.8886 -531658.22 0 -531658.22 1385054.2 875.87933 419.61741 294.16907 333.3868 5.254271 17.521227 110 92160 0 529.80231 -531658.22 0 -531658.22 1385054.2 875.88858 419.52125 293.99711 333.54195 5.269418 17.521307 111 92160 0 529.84325 -531658.22 0 -531658.22 1385054.2 875.85058 419.54449 294.13468 333.39034 5.2668177 17.530067 112 92160 0 529.79308 -531658.22 0 -531658.22 1385054.2 875.84023 419.47089 294.06812 333.43164 5.2729082 17.530673 113 92160 0 529.73919 -531658.22 0 -531658.22 1385054.2 875.83494 419.43035 293.95228 333.53328 5.2796008 17.521809 114 92160 0 529.7825 -531658.22 0 -531658.22 1385054.2 875.81981 419.49043 294.03725 333.44697 5.26969 17.522252 115 92160 0 529.69964 -531658.23 0 -531658.23 1385054.2 875.89862 419.38712 293.81318 333.64964 5.2437702 17.542249 116 92160 0 529.57648 -531658.23 0 -531658.23 1385054.2 875.91664 419.25768 293.55511 333.81339 5.2111832 17.569068 117 92160 0 529.41898 -531658.24 0 -531658.24 1385054.2 875.49961 419.14524 293.61208 333.45394 5.2516878 17.527045 118 92160 0 529.12474 -531658.25 0 -531658.25 1385054.2 875.31296 418.82583 293.23542 333.56363 5.2801967 17.488523 119 92160 0 529.0695 -531658.26 0 -531658.26 1385054.2 875.31654 418.76198 293.12998 333.60093 5.2647194 17.498426 120 92160 0 529.00767 -531658.26 0 -531658.26 1385054.2 875.26314 418.70953 293.05035 333.59538 5.2515258 17.517024 121 92160 0 528.93686 -531658.26 0 -531658.26 1385054.2 875.21546 418.62565 292.96947 333.57675 5.2409736 17.525411 122 92160 0 528.90093 -531658.26 0 -531658.26 1385054.2 875.16287 418.5485 292.99141 333.46217 5.2487766 17.509399 123 92160 0 528.83986 -531658.27 0 -531658.27 1385054.2 875.05168 418.47528 292.99263 333.36661 5.2857403 17.49421 124 92160 0 528.77948 -531658.27 0 -531658.27 1385054.2 875.0661 418.38859 292.88376 333.42276 5.2664299 17.524998 125 92160 0 528.77462 -531658.27 0 -531658.27 1385054.2 875.12041 418.34746 292.856 333.40261 5.2520509 17.548223 126 92160 0 528.6884 -531658.27 0 -531658.27 1385054.2 875.0899 418.21868 292.75663 333.41028 5.2571376 17.559457 127 92160 0 528.6455 -531658.27 0 -531658.27 1385054.2 874.89294 418.16935 292.8742 333.23189 5.2776711 17.546627 128 92160 0 528.53912 -531658.27 0 -531658.27 1385054.2 874.74304 418.00854 292.86579 333.15202 5.3324053 17.523267 129 92160 0 528.26554 -531658.28 0 -531658.28 1385054.2 874.82495 417.57607 292.39559 333.42704 5.3717743 17.540898 130 92160 0 528.13559 -531658.29 0 -531658.29 1385054.2 874.70847 417.39948 292.29882 333.24056 5.2782708 17.624113 131 92160 0 527.91695 -531658.3 0 -531658.3 1385054.2 874.55419 417.18685 292.0098 333.23814 5.2458454 17.653001 132 92160 0 527.63412 -531658.31 0 -531658.31 1385054.2 874.37506 416.91376 291.61354 333.38279 5.2887701 17.613685 133 92160 0 527.65687 -531658.31 0 -531658.31 1385054.2 874.29362 416.95897 291.71802 333.23329 5.2869929 17.594286 134 92160 0 527.62033 -531658.31 0 -531658.31 1385054.2 874.24664 416.94467 291.66967 333.24376 5.3026208 17.570835 135 92160 0 527.56743 -531658.32 0 -531658.32 1385054.2 874.22792 416.91521 291.55915 333.31295 5.3057011 17.558448 136 92160 0 527.56595 -531658.32 0 -531658.32 1385054.2 874.19609 416.96394 291.53783 333.27374 5.2535949 17.560104 137 92160 0 527.48002 -531658.32 0 -531658.32 1385054.2 874.14953 416.93639 291.35415 333.40139 5.2452174 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869.57437 404.35032 279.37966 332.83697 5.2650604 17.642097 277 92160 0 517.76572 -531658.56 0 -531658.56 1385054.2 869.58087 404.35207 279.36421 332.83996 5.2656592 17.640631 278 92160 0 517.76427 -531658.56 0 -531658.56 1385054.2 869.57463 404.35125 279.36692 332.83998 5.2651742 17.641572 279 92160 0 517.76302 -531658.56 0 -531658.56 1385054.2 869.56837 404.34859 279.3721 332.83979 5.2640602 17.641799 280 92160 0 517.76375 -531658.56 0 -531658.56 1385054.2 869.57178 404.34676 279.37272 332.84103 5.2639356 17.641064 281 92160 0 517.76429 -531658.56 0 -531658.56 1385054.2 869.57482 404.34484 279.37323 332.8445 5.264647 17.641706 282 92160 0 517.76308 -531658.56 0 -531658.56 1385054.2 869.57368 404.34074 279.37481 332.8458 5.2648023 17.6417 283 92160 0 517.75292 -531658.56 0 -531658.56 1385054.2 869.56204 404.31829 279.37844 332.84666 5.263701 17.640141 284 92160 0 517.73839 -531658.56 0 -531658.56 1385054.2 869.55972 404.29479 279.36067 332.85592 5.2636518 17.641654 285 92160 0 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332.84797 5.2639414 17.642549 294 92160 0 517.65188 -531658.56 0 -531658.56 1385054.2 869.53073 404.20231 279.22261 332.84477 5.2639799 17.642034 295 92160 0 517.63939 -531658.56 0 -531658.56 1385054.2 869.5263 404.18144 279.21043 332.84137 5.2652928 17.643203 296 92160 0 517.63723 -531658.56 0 -531658.56 1385054.2 869.52972 404.17614 279.20583 332.84432 5.2658019 17.645085 297 92160 0 517.62985 -531658.56 0 -531658.56 1385054.2 869.53059 404.15693 279.20203 332.85063 5.2662494 17.645285 298 92160 0 517.61048 -531658.56 0 -531658.56 1385054.2 869.52038 404.11974 279.19133 332.85458 5.2640786 17.643868 299 92160 0 517.56775 -531658.56 0 -531658.56 1385054.2 869.49193 404.05426 279.15707 332.85723 5.260647 17.641202 300 92160 0 517.49011 -531658.56 0 -531658.56 1385054.2 869.47351 403.97406 279.02277 332.87147 5.2618697 17.635545 301 92160 0 517.36892 -531658.56 0 -531658.56 1385054.2 869.47786 403.81154 278.81736 332.87983 5.2504981 17.628659 302 92160 0 517.28044 -531658.56 0 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403.51677 278.52941 332.86933 5.2645548 17.646261 320 92160 0 517.1416 -531658.56 0 -531658.56 1385054.2 869.38886 403.50982 278.52611 332.8647 5.263228 17.645916 321 92160 0 517.13454 -531658.56 0 -531658.56 1385054.2 869.37833 403.50343 278.52187 332.86676 5.2640243 17.646835 322 92160 0 517.12736 -531658.56 0 -531658.56 1385054.2 869.37734 403.48902 278.51572 332.87241 5.2648624 17.648796 323 92160 0 517.12571 -531658.56 0 -531658.56 1385054.2 869.38388 403.4827 278.51056 332.87417 5.2641793 17.648828 324 92160 0 517.12354 -531658.56 0 -531658.56 1385054.2 869.38907 403.48155 278.5 332.87667 5.2650535 17.649103 325 92160 0 517.11902 -531658.56 0 -531658.56 1385054.2 869.38128 403.48355 278.49223 332.87573 5.2661511 17.649313 326 92160 0 517.11462 -531658.56 0 -531658.56 1385054.2 869.37826 403.47928 278.48632 332.87233 5.2650456 17.64891 327 92160 0 517.11379 -531658.56 0 -531658.56 1385054.2 869.38432 403.47163 278.48541 332.87001 5.263179 17.648756 328 92160 0 517.11184 -531658.56 0 -531658.56 1385054.2 869.38791 403.46699 278.48063 332.87625 5.2647671 17.650227 329 92160 0 517.10473 -531658.56 0 -531658.56 1385054.2 869.37958 403.46166 278.47294 332.8842 5.2674351 17.650602 330 92160 0 517.09848 -531658.56 0 -531658.56 1385054.2 869.37211 403.44997 278.47335 332.87704 5.2655999 17.648805 331 92160 0 517.0986 -531658.56 0 -531658.56 1385054.2 869.37241 403.44803 278.47535 332.87036 5.264117 17.648462 332 92160 0 517.09657 -531658.56 0 -531658.56 1385054.2 869.37446 403.44921 278.46603 332.87429 5.265014 17.649393 333 92160 0 517.09615 -531658.56 0 -531658.56 1385054.2 869.37572 403.44824 278.46449 332.87324 5.2645252 17.649024 334 92160 0 517.09444 -531658.56 0 -531658.56 1385054.2 869.37337 403.44622 278.46374 332.87105 5.2639985 17.648271 335 92160 0 517.08841 -531658.56 0 -531658.56 1385054.2 869.36273 403.44345 278.45906 332.86973 5.2653741 17.647939 336 92160 0 517.07084 -531658.56 0 -531658.56 1385054.2 869.34707 403.42525 278.44019 332.86655 5.267269 17.646817 337 92160 0 517.04014 -531658.56 0 -531658.56 1385054.2 869.36643 403.36236 278.39164 332.86597 5.2618375 17.643466 338 92160 0 516.99254 -531658.56 0 -531658.56 1385054.2 869.38214 403.27919 278.31629 332.87526 5.2580174 17.641747 339 92160 0 516.97482 -531658.56 0 -531658.56 1385054.2 869.36255 403.26534 278.29657 332.8789 5.2612536 17.643396 340 92160 0 516.97305 -531658.56 0 -531658.56 1385054.2 869.35034 403.26885 278.29996 332.87568 5.2624034 17.64393 341 92160 0 516.97133 -531658.56 0 -531658.56 1385054.2 869.34084 403.26987 278.30328 332.87178 5.2625375 17.644021 342 92160 0 516.97025 -531658.56 0 -531658.56 1385054.2 869.34045 403.26712 278.30318 332.87116 5.2618304 17.643936 343 92160 0 516.96828 -531658.56 0 -531658.56 1385054.2 869.33539 403.26659 278.30285 332.87174 5.2627336 17.645079 344 92160 0 516.96412 -531658.56 0 -531658.56 1385054.2 869.32959 403.26268 278.30009 332.87322 5.264123 17.647478 345 92160 0 516.9619 -531658.56 0 -531658.56 1385054.2 869.33362 403.25709 278.29499 332.87466 5.2636851 17.647937 346 92160 0 516.96019 -531658.56 0 -531658.56 1385054.2 869.33395 403.25869 278.28791 332.87701 5.2647373 17.648031 347 92160 0 516.95793 -531658.56 0 -531658.56 1385054.2 869.33459 403.2599 278.2793 332.87767 5.2654141 17.648034 348 92160 0 516.95789 -531658.56 0 -531658.56 1385054.2 869.33491 403.25889 278.27988 332.87652 5.2649131 17.648045 349 92160 0 516.95736 -531658.56 0 -531658.56 1385054.2 869.33522 403.25739 278.27948 332.87615 5.26435 17.648366 350 92160 0 516.95621 -531658.56 0 -531658.56 1385054.2 869.33502 403.25663 278.277 332.87848 5.26451 17.648671 351 92160 0 516.9533 -531658.56 0 -531658.56 1385054.2 869.33384 403.25279 278.27327 332.88036 5.2640522 17.648819 352 92160 0 516.94968 -531658.56 0 -531658.56 1385054.2 869.33097 403.24589 278.27218 332.87654 5.262687 17.648413 353 92160 0 516.93687 -531658.56 0 -531658.56 1385054.2 869.32696 403.23324 278.25041 332.88474 5.2647844 17.649175 354 92160 0 516.92793 -531658.56 0 -531658.56 1385054.2 869.33025 403.22133 278.23221 332.88947 5.2645128 17.649336 355 92160 0 516.91818 -531658.56 0 -531658.56 1385054.2 869.33316 403.20732 278.21407 332.88632 5.2616845 17.649459 356 92160 0 516.8992 -531658.56 0 -531658.56 1385054.2 869.3218 403.19472 278.18106 332.88627 5.2626798 17.652526 357 92160 0 516.87634 -531658.56 0 -531658.56 1385054.2 869.32151 403.16686 278.14066 332.89378 5.2661097 17.656477 358 92160 0 516.82385 -531658.56 0 -531658.56 1385054.2 869.31956 403.09674 278.05525 332.90335 5.2715406 17.663392 359 92160 0 516.79713 -531658.56 0 -531658.56 1385054.2 869.31029 403.05956 278.02154 332.89858 5.2715576 17.66463 360 92160 0 516.79458 -531658.56 0 -531658.56 1385054.2 869.29399 403.05751 278.03223 332.88775 5.2686372 17.662366 361 92160 0 516.79234 -531658.56 0 -531658.56 1385054.2 869.28515 403.05618 278.0357 332.89045 5.2681518 17.662203 362 92160 0 516.79202 -531658.56 0 -531658.56 1385054.2 869.28239 403.05118 278.04248 332.89104 5.26638 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402.43608 277.42309 332.91784 5.2641415 17.656553 545 92160 0 516.3391 -531658.56 0 -531658.56 1385054.2 869.15798 402.43592 277.42341 332.91816 5.2644904 17.656256 546 92160 0 516.33957 -531658.56 0 -531658.56 1385054.2 869.15844 402.43603 277.42423 332.91797 5.2647616 17.65607 547 92160 0 516.33966 -531658.56 0 -531658.56 1385054.2 869.15874 402.43592 277.42432 332.91815 5.2649024 17.656004 548 92160 0 516.33936 -531658.56 0 -531658.56 1385054.2 869.15867 402.43567 277.42373 332.91852 5.2648744 17.656115 549 92160 0 516.33905 -531658.56 0 -531658.56 1385054.2 869.15861 402.43528 277.42327 332.91843 5.2648208 17.656301 550 92160 0 516.33501 -531658.56 0 -531658.56 1385054.2 869.1582 402.43 277.41684 332.91972 5.2650824 17.657196 551 92160 0 516.32581 -531658.56 0 -531658.56 1385054.2 869.15598 402.41862 277.40281 332.922 5.2659826 17.658438 552 92160 0 516.30921 -531658.56 0 -531658.56 1385054.2 869.14964 402.39654 277.38146 332.91766 5.2684195 17.658019 553 92160 0 516.28728 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869.13682 402.33295 277.31615 332.92438 5.2648211 17.656929 571 92160 0 516.2616 -531658.56 0 -531658.56 1385054.2 869.1367 402.33245 277.31566 332.92412 5.2648941 17.656809 572 92160 0 516.26082 -531658.56 0 -531658.56 1385054.2 869.13624 402.33168 277.31455 332.92382 5.2650962 17.656794 573 92160 0 516.26049 -531658.56 0 -531658.56 1385054.2 869.13596 402.33149 277.31403 332.92396 5.2651874 17.65697 574 92160 0 516.26032 -531658.56 0 -531658.56 1385054.2 869.136 402.33128 277.31368 332.92453 5.265122 17.657276 575 92160 0 516.26027 -531658.56 0 -531658.56 1385054.2 869.1362 402.33096 277.31364 332.92464 5.2650084 17.657235 576 92160 0 516.26034 -531658.56 0 -531658.56 1385054.2 869.13622 402.33099 277.31382 332.92444 5.2650239 17.657064 577 92160 0 516.26034 -531658.56 0 -531658.56 1385054.2 869.13617 402.33101 277.31385 332.92436 5.2650919 17.657004 578 92160 0 516.26015 -531658.56 0 -531658.56 1385054.2 869.13619 402.33062 277.31366 332.92425 5.265067 17.656919 579 92160 0 516.25887 -531658.56 0 -531658.56 1385054.2 869.13606 402.32838 277.31217 332.92383 5.2646963 17.65672 580 92160 0 516.25674 -531658.56 0 -531658.56 1385054.2 869.13512 402.32563 277.30947 332.92367 5.26425 17.656866 581 92160 0 516.25469 -531658.56 0 -531658.56 1385054.2 869.13506 402.32234 277.30668 332.92422 5.2641778 17.656644 582 92160 0 516.25281 -531658.56 0 -531658.56 1385054.2 869.13486 402.31943 277.30415 332.92481 5.2643261 17.656657 583 92160 0 516.25104 -531658.56 0 -531658.56 1385054.2 869.13425 402.31702 277.30186 332.92492 5.2648178 17.657095 584 92160 0 516.24902 -531658.56 0 -531658.56 1385054.2 869.1337 402.31436 277.299 332.92427 5.2650733 17.656953 585 92160 0 516.24819 -531658.56 0 -531658.56 1385054.2 869.13276 402.31428 277.29752 332.9245 5.2650745 17.657169 586 92160 0 516.24725 -531658.56 0 -531658.56 1385054.2 869.1322 402.31386 277.29571 332.92528 5.2649792 17.65745 587 92160 0 516.2464 -531658.56 0 -531658.56 1385054.2 869.13187 402.31313 277.2942 332.92576 5.2649145 17.657585 588 92160 0 516.24547 -531658.56 0 -531658.56 1385054.2 869.1318 402.31158 277.29304 332.9255 5.2649605 17.657434 589 92160 0 516.24504 -531658.56 0 -531658.56 1385054.2 869.13152 402.31086 277.29275 332.92506 5.2651724 17.657346 590 92160 0 516.2451 -531658.56 0 -531658.56 1385054.2 869.13139 402.31127 277.29265 332.92543 5.2652643 17.657442 591 92160 0 516.24514 -531658.56 0 -531658.56 1385054.2 869.13156 402.31132 277.29254 332.92579 5.2652906 17.657363 592 92160 0 516.24503 -531658.56 0 -531658.56 1385054.2 869.13183 402.31071 277.29256 332.92553 5.2651843 17.657133 593 92160 0 516.24492 -531658.56 0 -531658.56 1385054.2 869.13183 402.31038 277.29256 332.92534 5.265079 17.657085 594 92160 0 516.24489 -531658.56 0 -531658.56 1385054.2 869.13161 402.31063 277.29243 332.92553 5.2650708 17.657272 595 92160 0 516.24476 -531658.56 0 -531658.56 1385054.2 869.13173 402.31042 277.29213 332.92571 5.2650039 17.657289 596 92160 0 516.2444 -531658.56 0 -531658.56 1385054.2 869.1321 402.30933 277.29177 332.92547 5.2647929 17.656962 597 92160 0 516.24398 -531658.56 0 -531658.56 1385054.2 869.13163 402.30878 277.29152 332.92512 5.2646703 17.656979 598 92160 0 516.2436 -531658.56 0 -531658.56 1385054.2 869.13158 402.30826 277.29097 332.92523 5.2646704 17.657089 599 92160 0 516.24299 -531658.56 0 -531658.56 1385054.2 869.13234 402.30687 277.28977 332.92568 5.2646772 17.656957 600 92160 0 516.24093 -531658.56 0 -531658.56 1385054.2 869.13121 402.30473 277.28684 332.92626 5.2648297 17.657236 601 92160 0 516.23673 -531658.56 0 -531658.56 1385054.2 869.12919 402.30025 277.28075 332.92703 5.2655164 17.657989 602 92160 0 516.23295 -531658.56 0 -531658.56 1385054.2 869.12876 402.29515 277.27493 332.92764 5.2660886 17.658163 603 92160 0 516.2321 -531658.56 0 -531658.56 1385054.2 869.12865 402.2939 277.27376 332.92751 5.2659428 17.657886 604 92160 0 516.23101 -531658.56 0 -531658.56 1385054.2 869.12789 402.29262 277.27251 332.92696 5.2655784 17.657697 605 92160 0 516.23051 -531658.56 0 -531658.56 1385054.2 869.12759 402.29201 277.27192 332.92672 5.2653929 17.657607 606 92160 0 516.2305 -531658.56 0 -531658.56 1385054.2 869.12764 402.29196 277.2719 332.92676 5.2653572 17.65758 607 92160 0 516.2305 -531658.56 0 -531658.56 1385054.2 869.12768 402.29186 277.27196 332.92686 5.2652243 17.657542 608 92160 0 516.23049 -531658.56 0 -531658.56 1385054.2 869.12773 402.29175 277.272 332.92692 5.2651915 17.657522 609 92160 0 516.23047 -531658.56 0 -531658.56 1385054.2 869.12786 402.29148 277.27206 332.92695 5.2651459 17.657419 610 92160 0 516.23039 -531658.56 0 -531658.56 1385054.2 869.128 402.29099 277.27218 332.92687 5.2650057 17.65718 611 92160 0 516.23018 -531658.56 0 -531658.56 1385054.2 869.12775 402.29076 277.27204 332.92668 5.2648309 17.657147 612 92160 0 516.22956 -531658.56 0 -531658.56 1385054.2 869.12748 402.28985 277.27134 332.92646 5.2645469 17.657123 613 92160 0 516.22883 -531658.56 0 -531658.56 1385054.2 869.12748 402.28857 277.27044 332.9264 5.2644664 17.657114 614 92160 0 516.22732 -531658.56 0 -531658.56 1385054.2 869.12673 402.28634 277.26887 332.92582 5.2646958 17.657189 615 92160 0 516.2249 -531658.56 0 -531658.56 1385054.2 869.12604 402.2827 277.26596 332.92527 5.265068 17.657131 616 92160 0 516.21742 -531658.56 0 -531658.56 1385054.2 869.1236 402.27261 277.25606 332.92552 5.2654933 17.657691 617 92160 0 516.21075 -531658.56 0 -531658.56 1385054.2 869.12128 402.26368 277.24729 332.92577 5.2658456 17.658348 618 92160 0 516.20893 -531658.56 0 -531658.56 1385054.2 869.12059 402.26116 277.24503 332.9257 5.2659775 17.658621 619 92160 0 516.20868 -531658.56 0 -531658.56 1385054.2 869.12079 402.26043 277.24484 332.92535 5.2661102 17.658507 620 92160 0 516.20847 -531658.56 0 -531658.56 1385054.2 869.12068 402.26042 277.24432 332.92539 5.2659469 17.658227 621 92160 0 516.20832 -531658.56 0 -531658.56 1385054.2 869.12042 402.26076 277.24377 332.92571 5.2656081 17.658018 622 92160 0 516.20813 -531658.56 0 -531658.56 1385054.2 869.1204 402.26072 277.24327 332.92623 5.2653259 17.658009 623 92160 0 516.20801 -531658.56 0 -531658.56 1385054.2 869.12049 402.26069 277.24284 332.92668 5.2651656 17.657933 624 92160 0 516.2081 -531658.56 0 -531658.56 1385054.2 869.12068 402.26087 277.24275 332.92681 5.2652603 17.657747 625 92160 0 516.20815 -531658.56 0 -531658.56 1385054.2 869.12085 402.26112 277.24248 332.92717 5.2652236 17.657556 626 92160 0 516.20789 -531658.56 0 -531658.56 1385054.2 869.12112 402.26116 277.24139 332.92808 5.264991 17.657339 627 92160 0 516.20773 -531658.56 0 -531658.56 1385054.2 869.12125 402.26121 277.24071 332.92858 5.2648415 17.657257 628 92160 0 516.20774 -531658.56 0 -531658.56 1385054.2 869.1212 402.26126 277.24076 332.92848 5.2648514 17.657314 629 92160 0 516.20774 -531658.56 0 -531658.56 1385054.2 869.12117 402.26126 277.24078 332.92834 5.2648897 17.657459 630 92160 0 516.2077 -531658.56 0 -531658.56 1385054.2 869.12121 402.26118 277.24071 332.92833 5.2649314 17.657571 631 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277.23823 332.92866 5.2647756 17.657338 640 92160 0 516.20532 -531658.56 0 -531658.56 1385054.2 869.12045 402.25803 277.23748 332.92863 5.264706 17.657439 641 92160 0 516.20487 -531658.56 0 -531658.56 1385054.2 869.12017 402.25764 277.2368 332.92863 5.2646698 17.65738 642 92160 0 516.20456 -531658.56 0 -531658.56 1385054.2 869.12016 402.25725 277.23626 332.92867 5.2648493 17.657359 643 92160 0 516.20396 -531658.56 0 -531658.56 1385054.2 869.12029 402.2562 277.23537 332.92862 5.2653137 17.657574 644 92160 0 516.20352 -531658.56 0 -531658.56 1385054.2 869.12025 402.25547 277.23484 332.92854 5.265435 17.657773 645 92160 0 516.20277 -531658.56 0 -531658.56 1385054.2 869.11985 402.25472 277.23374 332.92872 5.2650263 17.657933 646 92160 0 516.20217 -531658.56 0 -531658.56 1385054.2 869.11959 402.25406 277.23287 332.92895 5.2647538 17.657999 647 92160 0 516.20193 -531658.56 0 -531658.56 1385054.2 869.11979 402.2534 277.23261 332.92907 5.2649483 17.657741 648 92160 0 516.20189 -531658.56 0 -531658.56 1385054.2 869.11983 402.2532 277.23265 332.92887 5.2650837 17.657553 649 92160 0 516.20184 -531658.56 0 -531658.56 1385054.2 869.11967 402.25326 277.23257 332.92879 5.2650584 17.657549 650 92160 0 516.20161 -531658.56 0 -531658.56 1385054.2 869.11953 402.25314 277.23217 332.92892 5.2649373 17.657656 651 92160 0 516.20136 -531658.56 0 -531658.56 1385054.2 869.1196 402.25268 277.2318 332.92899 5.2649325 17.657696 652 92160 0 516.20049 -531658.56 0 -531658.56 1385054.2 869.11901 402.2516 277.23086 332.92861 5.2652821 17.657841 653 92160 0 516.1989 -531658.56 0 -531658.56 1385054.2 869.11832 402.24961 277.22879 332.92831 5.2658089 17.65794 654 92160 0 516.1974 -531658.56 0 -531658.56 1385054.2 869.11833 402.24766 277.2262 332.92883 5.2659395 17.657799 655 92160 0 516.19643 -531658.56 0 -531658.56 1385054.2 869.11804 402.24672 277.22452 332.92932 5.2657186 17.657784 656 92160 0 516.19575 -531658.56 0 -531658.56 1385054.2 869.11725 402.24615 277.22386 332.92915 5.2653503 17.658006 657 92160 0 516.195 -531658.56 0 -531658.56 1385054.2 869.11797 402.24433 277.22271 332.92932 5.2651106 17.657815 658 92160 0 516.19462 -531658.56 0 -531658.56 1385054.2 869.11802 402.24364 277.22219 332.92949 5.2649238 17.657678 659 92160 0 516.19468 -531658.56 0 -531658.56 1385054.2 869.11774 402.24394 277.22236 332.92947 5.2649146 17.657694 660 92160 0 516.19474 -531658.56 0 -531658.56 1385054.2 869.11766 402.24408 277.22247 332.9295 5.2649378 17.657662 661 92160 0 516.19479 -531658.56 0 -531658.56 1385054.2 869.11793 402.24391 277.22252 332.9296 5.2650592 17.65758 662 92160 0 516.19485 -531658.56 0 -531658.56 1385054.2 869.1178 402.24396 277.22281 332.92955 5.265217 17.657635 663 92160 0 516.1943 -531658.56 0 -531658.56 1385054.2 869.1174 402.2433 277.2222 332.92927 5.2650893 17.657972 664 92160 0 516.19371 -531658.56 0 -531658.56 1385054.2 869.11723 402.24263 277.22129 332.9292 5.2649777 17.658223 665 92160 0 516.19373 -531658.56 0 -531658.56 1385054.2 869.11741 402.24269 277.2211 332.92941 5.2650553 17.658069 666 92160 0 516.19381 -531658.56 0 -531658.56 1385054.2 869.1174 402.24273 277.22129 332.92938 5.2651296 17.657934 667 92160 0 516.1938 -531658.56 0 -531658.56 1385054.2 869.11739 402.24261 277.22139 332.92937 5.2651739 17.657822 668 92160 0 516.19373 -531658.56 0 -531658.56 1385054.2 869.1174 402.24238 277.2214 332.92943 5.265203 17.657648 669 92160 0 516.19367 -531658.56 0 -531658.56 1385054.2 869.1174 402.24235 277.22126 332.92949 5.2651585 17.657649 670 92160 0 516.19357 -531658.56 0 -531658.56 1385054.2 869.11736 402.24231 277.22103 332.92954 5.2650866 17.657697 671 92160 0 516.19344 -531658.56 0 -531658.56 1385054.2 869.11728 402.24221 277.22083 332.92952 5.2650371 17.657744 672 92160 0 516.19344 -531658.56 0 -531658.56 1385054.2 869.11728 402.24221 277.22083 332.92952 5.2650371 17.657744 Loop time of 649.586 on 2 procs for 672 steps with 92160 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 = -531649.456465943 -531658.561933501 -531658.561933501 Force two-norm initial, final = 8.6635326 0.00051252973 Force max component initial, final = 0.57727531 3.3698779e-05 Final line search alpha, max atom move = 0.03125 1.0530869e-06 Iterations, force evaluations = 672 2931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 632.26 | 632.54 | 632.83 | 1.1 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 14.636 | 14.921 | 15.206 | 7.4 | 2.30 Output | 0.32834 | 0.3381 | 0.34787 | 1.7 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.783 | | | 0.27 Nlocal: 46080 ave 46080 max 46080 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 25605 ave 25606 max 25604 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: 3.5932e+06 ave 3.59322e+06 max 3.59318e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 7186400 Ave neighs/atom = 77.977431 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 = 45 67 14 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 : 672 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) = 35.3 | 35.3 | 35.3 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 672 92160 0 516.19344 -531658.56 0 -531658.56 1385054.2 869.11728 402.24221 277.22083 332.92952 5.2650371 17.657744 673 92160 0 2.1805147 -531658.62 0 -531658.62 1385301 299.28749 -91.317123 -201.42883 330.43724 -6.0027861 0.48264753 674 92160 0 -4.4392637 -531658.67 0 -531658.67 1385304 158.04423 -49.41073 -121.95129 320.82031 23.496314 4.5300299 675 92160 0 4.49336 -531658.68 0 -531658.68 1385299.7 117.54793 -24.103279 -79.964568 308.55365 -58.191118 -19.143225 676 92160 0 4.9053118 -531658.71 0 -531658.71 1385299.3 31.697726 3.7417088 -20.7235 281.79913 57.182209 26.374806 677 92160 0 -1.1706292 -531658.72 0 -531658.72 1385302.2 -39.146316 17.609392 18.025037 252.30315 10.328305 5.8936182 678 92160 0 4.7219181 -531658.73 0 -531658.73 1385299.3 7.493336 6.0222282 0.65019006 208.13016 -84.153264 -37.008436 679 92160 0 6.3944491 -531658.75 0 -531658.75 1385298.4 45.145869 -7.9248494 -18.037673 164.32009 -58.606809 -31.209906 680 92160 0 1.5578375 -531658.75 0 -531658.75 1385300.7 35.866572 -10.847768 -20.345291 161.03859 19.118766 3.1315314 681 92160 0 -20.935159 -531658.76 0 -531658.76 1385311.5 -25.567603 -14.816384 -22.42149 126.92846 33.59373 42.388361 682 92160 0 -8.262834 -531658.76 0 -531658.76 1385305.4 -18.136088 0.18743338 -6.8398471 118.03262 -13.590328 12.172395 683 92160 0 29.058992 -531658.76 0 -531658.76 1385287.4 22.228995 34.452415 30.495566 98.518192 16.757562 -31.172831 684 92160 0 22.788624 -531658.77 0 -531658.77 1385290.4 25.393764 20.871516 22.100592 58.641426 11.525623 -54.399452 685 92160 0 -2.9372935 -531658.77 0 -531658.77 1385302.7 1.5829605 -5.9513729 -4.443468 48.437023 -1.8589609 -14.113545 686 92160 0 0.52147238 -531658.77 0 -531658.77 1385301 4.4779027 -1.8554109 -1.0580747 46.700847 4.2467093 0.60520915 687 92160 0 0.77439116 -531658.77 0 -531658.77 1385300.9 3.4807717 -0.060298861 -1.0972994 41.897394 -13.408078 2.6034719 688 92160 0 -0.26230846 -531658.77 0 -531658.77 1385301.4 -2.5470925 4.4663712 -2.7062041 22.71018 -18.951185 14.817371 689 92160 0 -0.32457917 -531658.77 0 -531658.77 1385301.4 -3.4989136 5.0988316 -2.5736555 17.930736 -0.36799129 13.457747 690 92160 0 0.07282961 -531658.77 0 -531658.77 1385301.2 -2.2833162 4.2927734 -1.7909684 17.298136 -2.0189693 -0.36894715 691 92160 0 0.010551486 -531658.77 0 -531658.77 1385301.2 -1.7450087 3.3255329 -1.5488697 16.660991 1.7296945 0.0040412531 692 92160 0 -0.2546575 -531658.77 0 -531658.77 1385301.4 2.4212834 -3.3098187 0.12456281 11.578116 -4.2435398 -2.2832247 693 92160 0 -0.063815299 -531658.77 0 -531658.77 1385301.3 5.8057971 -7.8223191 1.8250761 6.5372814 2.9333083 1.233685 694 92160 0 0.21202344 -531658.77 0 -531658.77 1385301.1 7.6806303 -9.9048311 2.8602711 1.5849334 2.1003572 1.5603643 695 92160 0 -0.064139258 -531658.77 0 -531658.77 1385301.3 5.7463951 -7.7978798 1.8590669 1.6160862 -2.8328899 -1.0799167 696 92160 0 -0.30869809 -531658.77 0 -531658.77 1385301.4 2.0179591 -3.1489808 0.20492738 1.6533099 -1.8636141 -1.6924024 697 92160 0 -0.079956477 -531658.77 0 -531658.77 1385301.3 1.9454705 -2.543182 0.35784207 1.6289082 0.63708071 -0.18543252 698 92160 0 0.24342249 -531658.77 0 -531658.77 1385301.1 1.3890969 -1.0655368 0.40670733 1.5527171 0.3138309 0.77052726 699 92160 0 0.075458605 -531658.77 0 -531658.77 1385301.2 1.0361439 -0.99565007 0.18588203 1.5249074 -0.18836319 0.24888059 700 92160 0 -0.052012969 -531658.77 0 -531658.77 1385301.3 0.65394147 -0.81021543 0.00023505556 1.4697138 0.21449888 -0.013123643 701 92160 0 0.0036206592 -531658.77 0 -531658.77 1385301.2 0.28819399 -0.23299324 -0.044338774 1.3463807 -0.44545732 -0.31569568 702 92160 0 0.085656423 -531658.77 0 -531658.77 1385301.2 -0.36500976 0.73997229 -0.11799326 1.090478 -0.21848796 -0.13500549 703 92160 0 0.017958482 -531658.77 0 -531658.77 1385301.2 -0.36735947 0.57963022 -0.15839531 1.0607153 0.08675867 0.01181218 704 92160 0 -0.1263338 -531658.77 0 -531658.77 1385301.3 -0.14954609 -0.060688717 -0.1687666 0.88844791 -0.16380922 0.020495323 705 92160 0 0.0032469783 -531658.77 0 -531658.77 1385301.2 0.087804725 -0.079572943 0.0015091526 0.80624974 0.13219492 0.072336112 706 92160 0 0.34606318 -531658.77 0 -531658.77 1385301.1 0.69387309 -0.085628886 0.42994533 0.48752602 0.02252147 -0.19903429 707 92160 0 -0.24587978 -531658.77 0 -531658.77 1385301.3 0.18637447 -0.78378819 -0.14022563 0.17612625 -0.096733445 -0.025708012 708 92160 0 -0.036817225 -531658.77 0 -531658.77 1385301.2 0.28860102 -0.43384162 0.034788927 0.029143069 0.17597067 0.16043595 709 92160 0 0.2197133 -531658.77 0 -531658.77 1385301.1 0.36720786 0.057255158 0.23467689 -0.11238879 0.022065154 0.088168153 710 92160 0 -0.032934817 -531658.77 0 -531658.77 1385301.2 0.085010505 -0.16193064 -0.02188432 -0.10596687 -0.035340867 -0.0058088016 711 92160 0 -0.081614001 -531658.77 0 -531658.77 1385301.3 -0.030050924 -0.13720115 -0.077589926 -0.091158389 0.082133474 -0.013662358 712 92160 0 -0.081614001 -531658.77 0 -531658.77 1385301.3 -0.030050924 -0.13720115 -0.077589926 -0.091158389 0.082133474 -0.013662358 Loop time of 49.3755 on 2 procs for 40 steps with 92160 atoms 99.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -531658.561933501 -531658.769982456 -531658.769982456 Force two-norm initial, final = 884.43147 0.38344119 Force max component initial, final = 751.33705 0.34798034 Final line search alpha, max atom move = 1.8204556e-07 6.3348275e-08 Iterations, force evaluations = 40 225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.994 | 48.129 | 48.263 | 1.9 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44873 | 0.5837 | 0.71866 | 17.7 | 1.18 Output | 0.015857 | 0.016372 | 0.016886 | 0.4 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6466 | | | 1.31 Nlocal: 46080 ave 46080 max 46080 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 25616 ave 25622 max 25610 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: 3.59334e+06 ave 3.59334e+06 max 3.59334e+06 min Histogram: 2 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7186688 Ave neighs/atom = 77.980556 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:11:40