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 = 0.308 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_912978207512_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 9.1776393 2 92160 0 571.20883 -531653.11 0 -531653.11 1385054.2 925.5343 466.07227 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 -0.1054876 12.044999 4 92160 0 565.98617 -531654.51 0 -531654.51 1385054.2 910.31554 461.31092 326.33204 344.21303 2.5086242 14.024031 5 92160 0 563.30802 -531655.14 0 -531655.14 1385054.2 915.5354 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 4.5689196 15.994502 8 92160 0 560.89063 -531656.02 0 -531656.02 1385054.2 908.09931 454.11968 320.45291 339.8427 4.5119499 16.110435 9 92160 0 560.44873 -531656.18 0 -531656.18 1385054.2 906.44235 451.42488 323.47897 339.12364 4.7965181 16.405175 10 92160 0 560.3085 -531656.31 0 -531656.31 1385054.2 906.26195 451.4463 323.21727 338.42144 4.8399105 16.563623 11 92160 0 558.60987 -531656.4 0 -531656.4 1385054.2 906.5697 450.14615 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 339.20433 5.0709876 16.969372 13 92160 0 558.33774 -531656.53 0 -531656.53 1385054.2 904.86335 450.35872 319.79116 337.07962 4.847999 16.891503 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 4.8813661 16.917117 16 92160 0 557.10671 -531656.65 0 -531656.65 1385054.2 903.59575 448.68514 319.03923 337.27408 4.9313414 16.947446 17 92160 0 554.14935 -531656.81 0 -531656.81 1385054.2 901.31962 445.09732 316.03112 338.14044 5.1695305 17.094895 18 92160 0 549.69621 -531657.11 0 -531657.11 1385054.2 894.13643 440.04466 314.90755 332.94959 5.4281797 17.504199 19 92160 0 548.28258 -531657.17 0 -531657.17 1385054.2 893.02888 438.55017 313.26869 333.03742 5.4200812 17.552594 20 92160 0 548.28754 -531657.19 0 -531657.19 1385054.2 893.39449 438.7403 312.72784 333.60816 5.3674327 17.533729 21 92160 0 548.04166 -531657.21 0 -531657.21 1385054.2 893.24366 438.48026 312.40106 333.83119 5.3366404 17.432596 22 92160 0 548.24742 -531657.26 0 -531657.26 1385054.2 892.66323 439.03307 313.04597 333.23144 5.2162022 17.3197 23 92160 0 547.96816 -531657.3 0 -531657.3 1385054.2 892.53076 439.04351 312.33021 334.07386 5.1540192 17.203053 24 92160 0 547.61138 -531657.32 0 -531657.32 1385054.2 892.56763 438.60826 311.65824 334.75969 5.1538082 17.196476 25 92160 0 547.41442 -531657.34 0 -531657.34 1385054.2 892.74554 438.27188 311.22583 335.44621 5.1260264 17.204363 26 92160 0 547.36532 -531657.35 0 -531657.35 1385054.2 892.43711 438.17103 311.48782 335.18683 5.1365744 17.243599 27 92160 0 547.09184 -531657.36 0 -531657.36 1385054.2 891.95433 437.79167 311.52952 334.85091 5.1751648 17.232447 28 92160 0 546.8913 -531657.38 0 -531657.38 1385054.2 891.34206 437.51285 311.81899 333.74562 5.2050314 17.258167 29 92160 0 545.24163 -531657.43 0 -531657.43 1385054.2 890.28619 435.68045 309.75826 333.69093 5.3426912 17.37541 30 92160 0 544.98597 -531657.45 0 -531657.45 1385054.2 890.22643 435.42477 309.30672 334.18335 5.3063678 17.4121 31 92160 0 545.28682 -531657.46 0 -531657.46 1385054.2 890.21482 435.69397 309.95166 333.86629 5.195751 17.441361 32 92160 0 545.23501 -531657.47 0 -531657.47 1385054.2 890.26183 435.58525 309.85796 334.3005 5.1682988 17.447246 33 92160 0 545.00094 -531657.48 0 -531657.48 1385054.2 890.14757 435.34935 309.5059 334.57303 5.244983 17.416372 34 92160 0 545.03446 -531657.49 0 -531657.49 1385054.2 890.0128 435.38641 309.70416 334.28718 5.2729599 17.390963 35 92160 0 544.57386 -531657.5 0 -531657.5 1385054.2 889.8099 434.95152 308.96016 334.70345 5.245702 17.33942 36 92160 0 544.2594 -531657.53 0 -531657.53 1385054.2 889.02034 435.00298 308.75489 334.35655 5.133354 17.297039 37 92160 0 543.34002 -531657.57 0 -531657.57 1385054.2 888.19465 434.30357 307.52185 334.96535 5.1187109 17.185134 38 92160 0 543.01465 -531657.6 0 -531657.6 1385054.2 887.5669 433.88326 307.59379 334.51929 5.1288041 17.11906 39 92160 0 542.60389 -531657.62 0 -531657.62 1385054.2 887.13294 433.53925 307.13947 334.80686 5.1539287 17.207906 40 92160 0 541.98252 -531657.64 0 -531657.64 1385054.2 886.66841 432.76136 306.5178 334.84553 5.1806531 17.338801 41 92160 0 541.56114 -531657.67 0 -531657.67 1385054.2 886.37836 432.01146 306.2936 334.39003 5.1871304 17.317158 42 92160 0 540.77651 -531657.71 0 -531657.71 1385054.2 885.65613 431.10691 305.56648 334.14493 5.2423771 17.361586 43 92160 0 540.75962 -531657.72 0 -531657.72 1385054.2 885.53635 431.1339 305.60862 333.93351 5.2380725 17.398923 44 92160 0 540.51135 -531657.72 0 -531657.72 1385054.2 885.6194 430.82515 305.08951 334.35282 5.243805 17.390224 45 92160 0 540.43953 -531657.72 0 -531657.72 1385054.2 885.55324 430.76125 305.00411 334.3479 5.2325334 17.406915 46 92160 0 540.55451 -531657.73 0 -531657.73 1385054.2 885.29152 430.93462 305.43741 333.88078 5.2262192 17.433183 47 92160 0 540.43596 -531657.73 0 -531657.73 1385054.2 885.17662 430.77231 305.35894 333.8884 5.2481261 17.419472 48 92160 0 540.35022 -531657.73 0 -531657.73 1385054.2 885.23994 430.6417 305.16903 334.03603 5.2530095 17.401184 49 92160 0 540.40043 -531657.74 0 -531657.74 1385054.2 885.22034 430.73894 305.24202 333.93527 5.2470797 17.420263 50 92160 0 540.06474 -531657.75 0 -531657.75 1385054.2 885.19598 430.4069 304.59135 334.35133 5.2718953 17.424129 51 92160 0 539.84491 -531657.76 0 -531657.76 1385054.2 884.85567 430.1693 304.50975 333.94178 5.2458799 17.397061 52 92160 0 538.54485 -531657.81 0 -531657.81 1385054.2 883.0908 428.94842 303.59532 333.5375 5.2217641 17.453728 53 92160 0 536.08585 -531657.89 0 -531657.89 1385054.2 880.84781 426.16453 301.2452 333.36116 5.2161552 17.345405 54 92160 0 534.75823 -531657.95 0 -531657.95 1385054.2 879.88329 424.90647 299.48493 333.62551 5.2002379 17.448826 55 92160 0 533.23423 -531657.99 0 -531657.99 1385054.2 879.04521 423.31459 297.34288 334.29117 5.3030531 17.538346 56 92160 0 532.71704 -531658.02 0 -531658.02 1385054.2 878.18548 422.73885 297.22679 333.42336 5.3048414 17.519202 57 92160 0 532.57076 -531658.03 0 -531658.03 1385054.2 877.99749 422.64202 297.07276 333.3761 5.2864396 17.472121 58 92160 0 532.60508 -531658.04 0 -531658.04 1385054.2 877.98753 422.71657 297.11114 333.28592 5.2757567 17.490863 59 92160 0 532.56766 -531658.05 0 -531658.05 1385054.2 878.18125 422.64095 296.88079 333.6334 5.2762968 17.540322 60 92160 0 532.61882 -531658.05 0 -531658.05 1385054.2 878.23324 422.59603 297.02719 333.61192 5.2673916 17.545812 61 92160 0 532.52955 -531658.06 0 -531658.06 1385054.2 878.08891 422.44686 297.05288 333.58848 5.3134992 17.524214 62 92160 0 532.63242 -531658.06 0 -531658.06 1385054.2 878.02005 422.61115 297.26604 333.3917 5.2959292 17.518902 63 92160 0 532.52876 -531658.07 0 -531658.07 1385054.2 878.18191 422.5489 296.85548 333.79566 5.2683319 17.513455 64 92160 0 532.49439 -531658.07 0 -531658.07 1385054.2 878.17534 422.50477 296.80307 333.82494 5.2610924 17.526248 65 92160 0 532.53651 -531658.07 0 -531658.07 1385054.2 878.01731 422.53024 297.06199 333.55657 5.259797 17.529356 66 92160 0 532.45139 -531658.07 0 -531658.07 1385054.2 878.00663 422.3927 296.95483 333.6386 5.2777275 17.517169 67 92160 0 532.38933 -531658.08 0 -531658.08 1385054.2 878.1054 422.34385 296.71873 333.83256 5.2835031 17.503562 68 92160 0 532.39409 -531658.08 0 -531658.08 1385054.2 878.04787 422.40683 296.72757 333.77345 5.2693307 17.503813 69 92160 0 532.37449 -531658.08 0 -531658.08 1385054.2 877.94805 422.38805 296.78736 333.67693 5.2612549 17.507208 70 92160 0 532.34502 -531658.08 0 -531658.08 1385054.2 877.95367 422.32004 296.76136 333.68258 5.2636776 17.504537 71 92160 0 532.28762 -531658.08 0 -531658.08 1385054.2 877.8244 422.26006 296.77839 333.60942 5.2615492 17.513512 72 92160 0 531.74683 -531658.1 0 -531658.1 1385054.2 877.43009 421.4925 296.31791 333.43611 5.3440246 17.497169 73 92160 0 531.36843 -531658.11 0 -531658.11 1385054.2 877.05717 421.10014 295.94797 333.27578 5.3769305 17.509998 74 92160 0 531.32762 -531658.12 0 -531658.12 1385054.2 876.96183 421.14042 295.88062 333.25388 5.3257512 17.52239 75 92160 0 531.28534 -531658.13 0 -531658.13 1385054.2 876.99426 421.09305 295.76871 333.24655 5.2880419 17.523394 76 92160 0 531.28196 -531658.13 0 -531658.13 1385054.2 876.94959 421.21918 295.67712 333.27492 5.2334691 17.557987 77 92160 0 531.30921 -531658.14 0 -531658.14 1385054.2 877.20103 421.12222 295.60439 333.53014 5.2863308 17.540478 78 92160 0 531.29705 -531658.15 0 -531658.15 1385054.2 877.12969 421.09488 295.66659 333.50958 5.3025795 17.549465 79 92160 0 531.3014 -531658.15 0 -531658.15 1385054.2 877.10704 421.06918 295.72798 333.46453 5.2755237 17.540189 80 92160 0 531.25479 -531658.15 0 -531658.15 1385054.2 877.02123 421.06719 295.67596 333.59007 5.2933438 17.534555 81 92160 0 531.2594 -531658.15 0 -531658.15 1385054.2 876.90625 421.11434 295.7576 333.59023 5.2484653 17.496959 82 92160 0 531.20351 -531658.16 0 -531658.16 1385054.2 876.95867 421.03619 295.61567 333.65091 5.2357487 17.456902 83 92160 0 531.14265 -531658.16 0 -531658.16 1385054.2 876.87862 421.06142 295.48791 333.61107 5.258058 17.455995 84 92160 0 531.06031 -531658.16 0 -531658.16 1385054.2 876.77858 421.02928 295.37306 333.58002 5.2439871 17.479754 85 92160 0 530.97706 -531658.16 0 -531658.16 1385054.2 876.74226 420.96455 295.22436 333.55696 5.2220988 17.498474 86 92160 0 530.95207 -531658.17 0 -531658.17 1385054.2 876.81423 420.88459 295.15738 333.59731 5.2372469 17.48816 87 92160 0 530.90751 -531658.17 0 -531658.17 1385054.2 876.82813 420.77984 295.11456 333.63324 5.2599064 17.487577 88 92160 0 530.87135 -531658.17 0 -531658.17 1385054.2 876.71535 420.72542 295.17328 333.56587 5.2629049 17.501833 89 92160 0 530.88025 -531658.17 0 -531658.17 1385054.2 876.69437 420.72047 295.22592 333.52527 5.2619213 17.503648 90 92160 0 530.86071 -531658.17 0 -531658.17 1385054.2 876.72561 420.66744 295.18909 333.58857 5.2621993 17.504043 91 92160 0 530.81189 -531658.18 0 -531658.18 1385054.2 876.72063 420.55989 295.15515 333.65001 5.2586914 17.520772 92 92160 0 530.80913 -531658.18 0 -531658.18 1385054.2 876.64443 420.54878 295.23416 333.53622 5.2630589 17.529169 93 92160 0 530.74977 -531658.18 0 -531658.18 1385054.2 876.62645 420.48777 295.1351 333.5495 5.2848132 17.521121 94 92160 0 530.69494 -531658.18 0 -531658.18 1385054.2 876.61418 420.45567 295.01496 333.52179 5.2914391 17.517859 95 92160 0 530.65563 -531658.18 0 -531658.18 1385054.2 876.59787 420.44018 294.92884 333.50007 5.2905063 17.517959 96 92160 0 530.6298 -531658.18 0 -531658.18 1385054.2 876.57176 420.42332 294.89433 333.50375 5.2862375 17.519091 97 92160 0 530.61508 -531658.19 0 -531658.19 1385054.2 876.54079 420.40672 294.89772 333.53502 5.26948 17.5225 98 92160 0 530.61928 -531658.19 0 -531658.19 1385054.2 876.53774 420.40249 294.91762 333.53927 5.2601016 17.522832 99 92160 0 530.60235 -531658.19 0 -531658.19 1385054.2 876.52401 420.36323 294.9198 333.54868 5.2673664 17.516423 100 92160 0 530.55733 -531658.19 0 -531658.19 1385054.2 876.4387 420.28117 294.95211 333.5195 5.2874231 17.506311 101 92160 0 530.53916 -531658.19 0 -531658.19 1385054.2 876.37803 420.28419 294.95526 333.4819 5.2666041 17.519416 102 92160 0 530.4566 -531658.19 0 -531658.19 1385054.2 876.42032 420.21278 294.7367 333.6208 5.2486601 17.519344 103 92160 0 530.4051 -531658.2 0 -531658.2 1385054.2 876.39837 420.18746 294.62946 333.58187 5.2427896 17.514519 104 92160 0 530.20678 -531658.2 0 -531658.2 1385054.2 876.21591 420.08291 294.32151 333.40265 5.2574381 17.500321 105 92160 0 529.9496 -531658.21 0 -531658.21 1385054.2 876.08631 419.85515 293.90734 333.50768 5.2792199 17.493244 106 92160 0 528.97597 -531658.23 0 -531658.23 1385054.2 875.61587 418.84131 292.47073 333.91331 5.3074333 17.506626 107 92160 0 528.22718 -531658.27 0 -531658.27 1385054.2 874.81667 418.023 291.84186 333.51259 5.2585987 17.535878 108 92160 0 527.90772 -531658.3 0 -531658.3 1385054.2 874.39389 417.60051 291.72875 333.31347 5.2430849 17.524672 109 92160 0 527.71381 -531658.31 0 -531658.31 1385054.2 874.22815 417.33823 291.57507 333.40102 5.2556866 17.511535 110 92160 0 527.72746 -531658.31 0 -531658.31 1385054.2 874.19459 417.3392 291.6486 333.35827 5.2513203 17.517436 111 92160 0 527.68843 -531658.32 0 -531658.32 1385054.2 874.25648 417.25935 291.54946 333.50073 5.2583741 17.521501 112 92160 0 527.68968 -531658.32 0 -531658.32 1385054.2 874.17997 417.21048 291.67859 333.39609 5.2627618 17.530968 113 92160 0 527.66274 -531658.32 0 -531658.32 1385054.2 874.12704 417.16068 291.70049 333.36753 5.2676113 17.535363 114 92160 0 527.62773 -531658.32 0 -531658.32 1385054.2 874.16391 417.12184 291.59744 333.43333 5.2675898 17.535489 115 92160 0 527.62562 -531658.32 0 -531658.32 1385054.2 874.16043 417.1261 291.59033 333.36224 5.2618587 17.537956 116 92160 0 527.50606 -531658.32 0 -531658.32 1385054.2 874.12446 417.03068 291.36305 333.40341 5.2661551 17.542341 117 92160 0 527.39659 -531658.32 0 -531658.32 1385054.2 874.05912 416.93923 291.19143 333.40238 5.269349 17.545601 118 92160 0 527.3187 -531658.33 0 -531658.33 1385054.2 873.94 416.82946 291.18664 333.20636 5.2693342 17.542098 119 92160 0 526.83467 -531658.33 0 -531658.33 1385054.2 873.60901 416.22969 290.6653 333.25302 5.2952933 17.543402 120 92160 0 526.31111 -531658.35 0 -531658.35 1385054.2 873.12462 415.64258 290.16612 333.11512 5.2662055 17.578327 121 92160 0 525.79097 -531658.36 0 -531658.36 1385054.2 872.86996 415.01606 289.4869 333.23766 5.2627689 17.567459 122 92160 0 525.20551 -531658.37 0 -531658.37 1385054.2 872.4584 414.34004 288.81808 333.22612 5.2676139 17.574279 123 92160 0 524.9702 -531658.39 0 -531658.39 1385054.2 872.08517 414.08963 288.7358 332.95838 5.2720389 17.603767 124 92160 0 524.85324 -531658.39 0 -531658.39 1385054.2 872.09789 413.92045 288.54138 332.97479 5.2850713 17.591917 125 92160 0 524.71234 -531658.4 0 -531658.4 1385054.2 872.26356 413.74328 288.13018 333.17101 5.2953038 17.561275 126 92160 0 524.61873 -531658.4 0 -531658.4 1385054.2 872.07254 413.7856 287.99804 333.05556 5.2678579 17.590968 127 92160 0 524.50557 -531658.41 0 -531658.41 1385054.2 871.96927 413.64454 287.90289 333.04375 5.2664751 17.587897 128 92160 0 524.46815 -531658.41 0 -531658.41 1385054.2 871.98599 413.5456 287.87285 333.08148 5.2692093 17.576584 129 92160 0 524.47063 -531658.41 0 -531658.41 1385054.2 871.94306 413.52724 287.94158 333.08835 5.2697928 17.581534 130 92160 0 524.45243 -531658.42 0 -531658.42 1385054.2 871.89725 413.46527 287.99477 333.09539 5.275586 17.576476 131 92160 0 524.43068 -531658.42 0 -531658.42 1385054.2 871.88701 413.42684 287.97819 333.0766 5.2756567 17.569947 132 92160 0 524.4295 -531658.42 0 -531658.42 1385054.2 871.87401 413.46032 287.95418 333.05662 5.2649008 17.579903 133 92160 0 524.42759 -531658.42 0 -531658.42 1385054.2 871.90845 413.48028 287.89403 333.08903 5.2595029 17.58478 134 92160 0 524.42049 -531658.42 0 -531658.42 1385054.2 871.9405 413.44916 287.8718 333.11088 5.2655952 17.576113 135 92160 0 524.42616 -531658.42 0 -531658.42 1385054.2 871.9175 413.44639 287.91459 333.08695 5.2695876 17.576438 136 92160 0 524.40826 -531658.42 0 -531658.42 1385054.2 871.92681 413.39826 287.89969 333.11531 5.2764165 17.568571 137 92160 0 524.38525 -531658.42 0 -531658.42 1385054.2 871.94658 413.33344 287.87574 333.16173 5.2757742 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5.2653412 17.641244 320 92160 0 517.52337 -531658.56 0 -531658.56 1385054.2 869.47502 404.04984 279.04527 332.86076 5.2622206 17.639246 321 92160 0 517.51673 -531658.56 0 -531658.56 1385054.2 869.47096 404.04773 279.03151 332.86739 5.2640215 17.642131 322 92160 0 517.50614 -531658.56 0 -531658.56 1385054.2 869.47285 404.02696 279.01862 332.87452 5.2644339 17.640144 323 92160 0 517.50851 -531658.56 0 -531658.56 1385054.2 869.47235 404.02432 279.02887 332.86298 5.2632878 17.640336 324 92160 0 517.50875 -531658.56 0 -531658.56 1385054.2 869.47358 404.02522 279.02743 332.86432 5.2637472 17.641625 325 92160 0 517.50082 -531658.56 0 -531658.56 1385054.2 869.47691 404.01092 279.01464 332.86998 5.2641928 17.641161 326 92160 0 517.5019 -531658.56 0 -531658.56 1385054.2 869.4739 404.01144 279.02036 332.86047 5.2638446 17.642671 327 92160 0 517.50318 -531658.56 0 -531658.56 1385054.2 869.47302 404.0139 279.02262 332.85904 5.263889 17.643351 328 92160 0 517.49945 -531658.56 0 -531658.56 1385054.2 869.47763 404.00461 279.01612 332.86297 5.2637483 17.642283 329 92160 0 517.50171 -531658.56 0 -531658.56 1385054.2 869.47622 404.00586 279.02304 332.85448 5.2633785 17.643245 330 92160 0 517.48656 -531658.56 0 -531658.56 1385054.2 869.47991 403.98329 278.99647 332.86877 5.2657404 17.643897 331 92160 0 517.48794 -531658.56 0 -531658.56 1385054.2 869.47695 403.97215 279.01473 332.83141 5.2627118 17.645727 332 92160 0 517.47612 -531658.56 0 -531658.56 1385054.2 869.47464 403.9497 279.00402 332.82131 5.2626732 17.647957 333 92160 0 517.45617 -531658.56 0 -531658.56 1385054.2 869.47711 403.92891 278.96249 332.85534 5.2665003 17.648898 334 92160 0 517.45151 -531658.56 0 -531658.56 1385054.2 869.47973 403.92037 278.95442 332.85411 5.2655949 17.6497 335 92160 0 517.45335 -531658.56 0 -531658.56 1385054.2 869.47607 403.91673 278.96725 332.83394 5.2631878 17.648197 336 92160 0 517.43808 -531658.56 0 -531658.56 1385054.2 869.46673 403.90579 278.94172 332.85365 5.266565 17.646843 337 92160 0 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332.85613 5.2644733 17.645541 346 92160 0 517.41784 -531658.56 0 -531658.56 1385054.2 869.45313 403.88654 278.91386 332.84758 5.2633491 17.646035 347 92160 0 517.41039 -531658.56 0 -531658.56 1385054.2 869.4617 403.8769 278.89259 332.86749 5.264875 17.645441 348 92160 0 517.40129 -531658.56 0 -531658.56 1385054.2 869.47252 403.86613 278.86522 332.88902 5.2668547 17.644553 349 92160 0 517.40421 -531658.56 0 -531658.56 1385054.2 869.45814 403.87292 278.88157 332.86583 5.2650659 17.644353 350 92160 0 517.39565 -531658.56 0 -531658.56 1385054.2 869.44766 403.86566 278.87364 332.86952 5.2655755 17.643702 351 92160 0 517.40062 -531658.56 0 -531658.56 1385054.2 869.43895 403.87238 278.89054 332.84963 5.2637427 17.645174 352 92160 0 517.39268 -531658.56 0 -531658.56 1385054.2 869.43796 403.86137 278.87872 332.85282 5.2633862 17.646271 353 92160 0 517.38542 -531658.56 0 -531658.56 1385054.2 869.45256 403.84615 278.85754 332.87161 5.264867 17.644799 354 92160 0 517.3906 -531658.56 0 -531658.56 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869.18362 402.52926 277.52788 332.90972 5.2652601 17.655576 424 92160 0 516.41118 -531658.56 0 -531658.56 1385054.2 869.1853 402.52676 277.52146 332.91491 5.2656446 17.655465 425 92160 0 516.41215 -531658.56 0 -531658.56 1385054.2 869.18425 402.5287 277.52349 332.91144 5.265029 17.65557 426 92160 0 516.41127 -531658.56 0 -531658.56 1385054.2 869.1833 402.52818 277.52232 332.9115 5.2647264 17.655359 427 92160 0 516.40864 -531658.56 0 -531658.56 1385054.2 869.18336 402.52513 277.51743 332.9163 5.2651468 17.655139 428 92160 0 516.40986 -531658.56 0 -531658.56 1385054.2 869.18237 402.52622 277.52099 332.91304 5.2648547 17.655314 429 92160 0 516.41021 -531658.56 0 -531658.56 1385054.2 869.18256 402.52621 277.52187 332.91175 5.2647414 17.65539 430 92160 0 516.40874 -531658.56 0 -531658.56 1385054.2 869.18298 402.52434 277.5189 332.91386 5.2650127 17.655394 431 92160 0 516.40522 -531658.56 0 -531658.56 1385054.2 869.18187 402.52003 277.51376 332.91477 5.2653421 17.655594 432 92160 0 516.40563 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869.15875 402.44434 277.43179 332.91792 5.2648182 17.656012 450 92160 0 516.34495 -531658.56 0 -531658.56 1385054.2 869.15957 402.44281 277.43245 332.91742 5.2648186 17.656044 451 92160 0 516.345 -531658.56 0 -531658.56 1385054.2 869.16091 402.44264 277.43145 332.91857 5.2651899 17.656351 452 92160 0 516.34485 -531658.56 0 -531658.56 1385054.2 869.16181 402.44169 277.43105 332.91819 5.2649826 17.656127 453 92160 0 516.34462 -531658.56 0 -531658.56 1385054.2 869.16137 402.44102 277.43148 332.91678 5.2647174 17.655868 454 92160 0 516.34423 -531658.56 0 -531658.56 1385054.2 869.1611 402.44085 277.43075 332.91714 5.2649257 17.655999 455 92160 0 516.3442 -531658.56 0 -531658.56 1385054.2 869.16139 402.44084 277.43038 332.9175 5.2649902 17.656102 456 92160 0 516.34412 -531658.56 0 -531658.56 1385054.2 869.16186 402.44024 277.43027 332.91729 5.2647134 17.655978 457 92160 0 516.34267 -531658.56 0 -531658.56 1385054.2 869.16147 402.43902 277.42752 332.91962 5.2650091 17.656366 458 92160 0 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869.13236 402.31546 277.29803 332.9247 5.2647833 17.656993 502 92160 0 516.24756 -531658.56 0 -531658.56 1385054.2 869.13224 402.31333 277.2971 332.92467 5.2647739 17.656958 503 92160 0 516.24691 -531658.56 0 -531658.56 1385054.2 869.13219 402.31293 277.2956 332.92593 5.265118 17.657177 504 92160 0 516.24736 -531658.56 0 -531658.56 1385054.2 869.13177 402.31355 277.29675 332.92403 5.2649008 17.65719 505 92160 0 516.24656 -531658.56 0 -531658.56 1385054.2 869.13191 402.31279 277.29497 332.92525 5.2650141 17.657142 506 92160 0 516.24658 -531658.56 0 -531658.56 1385054.2 869.13203 402.31289 277.29481 332.9252 5.2650498 17.657222 507 92160 0 516.24621 -531658.56 0 -531658.56 1385054.2 869.1323 402.31225 277.2941 332.92533 5.264994 17.657152 508 92160 0 516.24392 -531658.56 0 -531658.56 1385054.2 869.1325 402.30899 277.29027 332.92591 5.26495 17.657066 509 92160 0 516.24072 -531658.56 0 -531658.56 1385054.2 869.13237 402.30458 277.28521 332.92582 5.2650241 17.657285 510 92160 0 516.24008 -531658.56 0 -531658.56 1385054.2 869.13218 402.30349 277.28457 332.92517 5.2652042 17.657688 511 92160 0 516.2387 -531658.56 0 -531658.56 1385054.2 869.13236 402.30094 277.28279 332.92579 5.2652917 17.657797 512 92160 0 516.23768 -531658.56 0 -531658.56 1385054.2 869.13233 402.29912 277.28157 332.92645 5.2650735 17.65747 513 92160 0 516.23752 -531658.56 0 -531658.56 1385054.2 869.13166 402.29893 277.28198 332.92612 5.2649485 17.657401 514 92160 0 516.23772 -531658.56 0 -531658.56 1385054.2 869.13103 402.29964 277.28249 332.92604 5.2651083 17.657579 515 92160 0 516.23726 -531658.56 0 -531658.56 1385054.2 869.13094 402.29909 277.28174 332.92663 5.2651235 17.657445 516 92160 0 516.2366 -531658.56 0 -531658.56 1385054.2 869.13076 402.29816 277.28088 332.92665 5.2648586 17.657018 517 92160 0 516.23672 -531658.56 0 -531658.56 1385054.2 869.13011 402.299 277.28106 332.92622 5.2648247 17.657043 518 92160 0 516.23646 -531658.56 0 -531658.56 1385054.2 869.12978 402.29933 277.28028 332.92699 5.2649924 17.657175 519 92160 0 516.23564 -531658.56 0 -531658.56 1385054.2 869.12938 402.29883 277.27871 332.9278 5.2650077 17.657109 520 92160 0 516.23553 -531658.56 0 -531658.56 1385054.2 869.12907 402.29853 277.27897 332.92668 5.2647746 17.656963 521 92160 0 516.23543 -531658.56 0 -531658.56 1385054.2 869.1289 402.29832 277.27908 332.92583 5.2647775 17.657013 522 92160 0 516.23379 -531658.56 0 -531658.56 1385054.2 869.12888 402.29658 277.27591 332.92755 5.2652364 17.657236 523 92160 0 516.23154 -531658.56 0 -531658.56 1385054.2 869.12792 402.29359 277.27309 332.92731 5.2652549 17.657336 524 92160 0 516.22951 -531658.56 0 -531658.56 1385054.2 869.12601 402.29068 277.27182 332.92502 5.2650467 17.657466 525 92160 0 516.22854 -531658.56 0 -531658.56 1385054.2 869.12537 402.28972 277.27054 332.92551 5.2652975 17.657671 526 92160 0 516.22793 -531658.56 0 -531658.56 1385054.2 869.12527 402.28891 277.26963 332.92573 5.2653812 17.657785 527 92160 0 516.22787 -531658.56 0 -531658.56 1385054.2 869.12567 402.28835 277.26957 332.92517 5.2651737 17.657725 528 92160 0 516.22773 -531658.56 0 -531658.56 1385054.2 869.12588 402.28804 277.26926 332.92534 5.2651662 17.657698 529 92160 0 516.22737 -531658.56 0 -531658.56 1385054.2 869.12602 402.28752 277.26857 332.92594 5.2653329 17.657713 530 92160 0 516.2275 -531658.56 0 -531658.56 1385054.2 869.12615 402.28738 277.26896 332.92536 5.2652275 17.65765 531 92160 0 516.22753 -531658.56 0 -531658.56 1385054.2 869.12668 402.28692 277.26899 332.92505 5.2650141 17.657514 532 92160 0 516.22696 -531658.56 0 -531658.56 1385054.2 869.12755 402.28583 277.26749 332.92659 5.2649686 17.65746 533 92160 0 516.22676 -531658.56 0 -531658.56 1385054.2 869.12775 402.28539 277.26715 332.92711 5.2649426 17.657473 534 92160 0 516.22683 -531658.56 0 -531658.56 1385054.2 869.12779 402.28523 277.26746 332.92669 5.2648547 17.657359 535 92160 0 516.2267 -531658.56 0 -531658.56 1385054.2 869.12791 402.28517 277.26701 332.9271 5.2649449 17.657312 536 92160 0 516.22697 -531658.56 0 -531658.56 1385054.2 869.12723 402.28586 277.26784 332.92607 5.2649215 17.657319 537 92160 0 516.22656 -531658.56 0 -531658.56 1385054.2 869.12635 402.28608 277.26724 332.9262 5.2650003 17.657267 538 92160 0 516.2261 -531658.56 0 -531658.56 1385054.2 869.12657 402.28558 277.26616 332.92722 5.2650437 17.657248 539 92160 0 516.22595 -531658.56 0 -531658.56 1385054.2 869.12667 402.28543 277.26575 332.92753 5.2649609 17.657313 540 92160 0 516.22589 -531658.56 0 -531658.56 1385054.2 869.12663 402.28533 277.26571 332.92745 5.2649339 17.657344 541 92160 0 516.22567 -531658.56 0 -531658.56 1385054.2 869.12645 402.28483 277.26573 332.92698 5.2650238 17.657327 542 92160 0 516.22505 -531658.56 0 -531658.56 1385054.2 869.12635 402.28374 277.26506 332.92669 5.2651637 17.657295 543 92160 0 516.22412 -531658.56 0 -531658.56 1385054.2 869.12629 402.28255 277.2635 332.92703 5.2651073 17.657368 544 92160 0 516.22313 -531658.56 0 -531658.56 1385054.2 869.12584 402.28119 277.26237 332.92683 5.2649913 17.657494 545 92160 0 516.22239 -531658.56 0 -531658.56 1385054.2 869.12567 402.28006 277.26143 332.92644 5.2649169 17.657586 546 92160 0 516.21952 -531658.56 0 -531658.56 1385054.2 869.12504 402.27643 277.25709 332.92638 5.2650054 17.657751 547 92160 0 516.21519 -531658.56 0 -531658.56 1385054.2 869.12359 402.27096 277.25103 332.92602 5.2651815 17.657969 548 92160 0 516.2126 -531658.56 0 -531658.56 1385054.2 869.12229 402.2674 277.24809 332.92541 5.2652507 17.65806 549 92160 0 516.21104 -531658.56 0 -531658.56 1385054.2 869.12194 402.26512 277.24607 332.92572 5.2652654 17.658056 550 92160 0 516.21085 -531658.56 0 -531658.56 1385054.2 869.12209 402.26484 277.24562 332.92608 5.2652488 17.658051 551 92160 0 516.21092 -531658.56 0 -531658.56 1385054.2 869.12178 402.26487 277.2461 332.92586 5.2652301 17.65807 552 92160 0 516.21082 -531658.56 0 -531658.56 1385054.2 869.12195 402.26473 277.24578 332.92632 5.2652519 17.658031 553 92160 0 516.21099 -531658.56 0 -531658.56 1385054.2 869.12256 402.26492 277.24548 332.92736 5.2652473 17.657843 554 92160 0 516.21133 -531658.56 0 -531658.56 1385054.2 869.12236 402.26561 277.24601 332.92785 5.2651685 17.657573 555 92160 0 516.21094 -531658.56 0 -531658.56 1385054.2 869.12191 402.26552 277.24539 332.92878 5.2650663 17.657387 556 92160 0 516.21102 -531658.56 0 -531658.56 1385054.2 869.12167 402.26594 277.24544 332.92888 5.2648812 17.657265 557 92160 0 516.21118 -531658.56 0 -531658.56 1385054.2 869.12206 402.26611 277.24538 332.92888 5.2648653 17.657247 558 92160 0 516.21098 -531658.56 0 -531658.56 1385054.2 869.12222 402.26582 277.24489 332.92925 5.2649141 17.657235 559 92160 0 516.21099 -531658.56 0 -531658.56 1385054.2 869.12218 402.26578 277.24502 332.92884 5.2649227 17.657287 560 92160 0 516.21064 -531658.56 0 -531658.56 1385054.2 869.12217 402.26527 277.24448 332.92873 5.2649744 17.657375 561 92160 0 516.2094 -531658.56 0 -531658.56 1385054.2 869.12231 402.26338 277.24253 332.92863 5.2650492 17.657665 562 92160 0 516.20872 -531658.56 0 -531658.56 1385054.2 869.12225 402.26226 277.24166 332.92809 5.2650718 17.657888 563 92160 0 516.20884 -531658.56 0 -531658.56 1385054.2 869.12211 402.26238 277.24204 332.92771 5.265064 17.657903 564 92160 0 516.20889 -531658.56 0 -531658.56 1385054.2 869.12201 402.26237 277.24227 332.9277 5.2651189 17.657849 565 92160 0 516.20886 -531658.56 0 -531658.56 1385054.2 869.12205 402.26232 277.24219 332.92787 5.2651245 17.657816 566 92160 0 516.20881 -531658.56 0 -531658.56 1385054.2 869.12195 402.2623 277.2422 332.92802 5.265111 17.657748 567 92160 0 516.20877 -531658.56 0 -531658.56 1385054.2 869.1216 402.26233 277.24236 332.92797 5.2650855 17.657673 568 92160 0 516.20859 -531658.56 0 -531658.56 1385054.2 869.12135 402.26222 277.24219 332.92833 5.2650526 17.65749 569 92160 0 516.20821 -531658.56 0 -531658.56 1385054.2 869.12147 402.26194 277.24121 332.92924 5.2649774 17.657193 570 92160 0 516.20738 -531658.56 0 -531658.56 1385054.2 869.12039 402.26158 277.24017 332.92964 5.2647848 17.656786 571 92160 0 516.20703 -531658.56 0 -531658.56 1385054.2 869.11993 402.26128 277.23987 332.92958 5.264709 17.656738 572 92160 0 516.20648 -531658.56 0 -531658.56 1385054.2 869.12071 402.26018 277.23854 332.93003 5.2647037 17.656978 573 92160 0 516.20603 -531658.56 0 -531658.56 1385054.2 869.121 402.25929 277.2378 332.92961 5.2647615 17.657328 574 92160 0 516.20606 -531658.56 0 -531658.56 1385054.2 869.12065 402.25937 277.23816 332.92898 5.264852 17.657404 575 92160 0 516.20592 -531658.56 0 -531658.56 1385054.2 869.12092 402.25908 277.23777 332.92924 5.2649463 17.657386 576 92160 0 516.20578 -531658.56 0 -531658.56 1385054.2 869.12061 402.25889 277.23784 332.92886 5.265015 17.657441 577 92160 0 516.20558 -531658.56 0 -531658.56 1385054.2 869.12058 402.25852 277.23763 332.92888 5.2650093 17.657497 578 92160 0 516.20532 -531658.56 0 -531658.56 1385054.2 869.12065 402.25801 277.23729 332.92896 5.2649966 17.657576 579 92160 0 516.20525 -531658.56 0 -531658.56 1385054.2 869.12064 402.25788 277.23724 332.92886 5.2650214 17.657608 580 92160 0 516.2052 -531658.56 0 -531658.56 1385054.2 869.12059 402.25779 277.23722 332.92876 5.2650658 17.657608 581 92160 0 516.2051 -531658.56 0 -531658.56 1385054.2 869.12057 402.25763 277.23711 332.92871 5.2650933 17.657584 582 92160 0 516.20467 -531658.56 0 -531658.56 1385054.2 869.12066 402.25701 277.23636 332.92869 5.2650199 17.657592 583 92160 0 516.20422 -531658.56 0 -531658.56 1385054.2 869.12074 402.25637 277.23555 332.92872 5.2649562 17.657606 584 92160 0 516.20398 -531658.56 0 -531658.56 1385054.2 869.12053 402.25612 277.23528 332.92857 5.2649744 17.657615 585 92160 0 516.20356 -531658.56 0 -531658.56 1385054.2 869.12004 402.25579 277.23486 332.92826 5.2649265 17.657669 586 92160 0 516.20326 -531658.56 0 -531658.56 1385054.2 869.11993 402.25547 277.23437 332.9284 5.2649243 17.657651 587 92160 0 516.20321 -531658.56 0 -531658.56 1385054.2 869.12009 402.25531 277.23422 332.92863 5.2649893 17.657598 588 92160 0 516.20321 -531658.56 0 -531658.56 1385054.2 869.12003 402.25509 277.2345 332.92848 5.2650507 17.65766 589 92160 0 516.20316 -531658.56 0 -531658.56 1385054.2 869.1201 402.25495 277.23443 332.92863 5.2650866 17.657657 590 92160 0 516.2031 -531658.56 0 -531658.56 1385054.2 869.12016 402.25491 277.23422 332.92881 5.2650818 17.65763 591 92160 0 516.20304 -531658.56 0 -531658.56 1385054.2 869.11995 402.25495 277.23423 332.9286 5.2650049 17.657664 592 92160 0 516.20275 -531658.56 0 -531658.56 1385054.2 869.12004 402.25456 277.23364 332.92886 5.2650225 17.657668 593 92160 0 516.20252 -531658.56 0 -531658.56 1385054.2 869.12011 402.25425 277.23319 332.92898 5.2650412 17.657662 594 92160 0 516.20253 -531658.56 0 -531658.56 1385054.2 869.12005 402.25427 277.23328 332.92881 5.2650382 17.657648 595 92160 0 516.20256 -531658.56 0 -531658.56 1385054.2 869.11979 402.25438 277.23351 332.92863 5.2650212 17.657625 596 92160 0 516.20248 -531658.56 0 -531658.56 1385054.2 869.11972 402.25426 277.23345 332.92872 5.2650175 17.657633 597 92160 0 516.20245 -531658.56 0 -531658.56 1385054.2 869.11988 402.25413 277.23334 332.92881 5.2650315 17.657655 598 92160 0 516.20242 -531658.56 0 -531658.56 1385054.2 869.12001 402.25401 277.23324 332.92881 5.2650764 17.657641 599 92160 0 516.20183 -531658.56 0 -531658.56 1385054.2 869.12015 402.25311 277.23222 332.92904 5.2651611 17.657603 600 92160 0 516.20072 -531658.56 0 -531658.56 1385054.2 869.11942 402.25192 277.23081 332.92915 5.2650469 17.657579 601 92160 0 516.19958 -531658.56 0 -531658.56 1385054.2 869.1184 402.25084 277.22949 332.92895 5.2649051 17.657514 602 92160 0 516.19767 -531658.56 0 -531658.56 1385054.2 869.11767 402.24852 277.22682 332.9291 5.2647986 17.657525 603 92160 0 516.18944 -531658.56 0 -531658.56 1385054.2 869.11711 402.2368 277.21442 332.9311 5.2647581 17.657893 604 92160 0 516.1741 -531658.56 0 -531658.56 1385054.2 869.11396 402.21554 277.19281 332.93333 5.2650454 17.657946 605 92160 0 516.15992 -531658.56 0 -531658.56 1385054.2 869.1089 402.19718 277.17368 332.93434 5.2652217 17.657675 606 92160 0 516.15727 -531658.56 0 -531658.56 1385054.2 869.10686 402.19479 277.17017 332.93418 5.264937 17.657639 607 92160 0 516.15713 -531658.56 0 -531658.56 1385054.2 869.10672 402.19474 277.16992 332.93398 5.2648906 17.65763 608 92160 0 516.157 -531658.56 0 -531658.56 1385054.2 869.10659 402.19473 277.16969 332.93378 5.2648509 17.657667 609 92160 0 516.15694 -531658.56 0 -531658.56 1385054.2 869.10661 402.19465 277.16955 332.93371 5.2648543 17.657696 610 92160 0 516.15682 -531658.56 0 -531658.56 1385054.2 869.1067 402.19443 277.16934 332.93358 5.2648967 17.657736 611 92160 0 516.15674 -531658.56 0 -531658.56 1385054.2 869.10673 402.19427 277.16922 332.93345 5.2649252 17.657777 612 92160 0 516.15673 -531658.56 0 -531658.56 1385054.2 869.1067 402.19426 277.16922 332.93341 5.2649236 17.657796 613 92160 0 516.15663 -531658.56 0 -531658.56 1385054.2 869.10663 402.19403 277.16922 332.93321 5.2649384 17.657903 614 92160 0 516.15647 -531658.56 0 -531658.56 1385054.2 869.10677 402.19352 277.16912 332.93307 5.2650123 17.658001 615 92160 0 516.1563 -531658.56 0 -531658.56 1385054.2 869.10687 402.19303 277.16901 332.93289 5.2650864 17.658107 616 92160 0 516.15627 -531658.56 0 -531658.56 1385054.2 869.10682 402.19304 277.16896 332.93283 5.2650805 17.658126 617 92160 0 516.15622 -531658.56 0 -531658.56 1385054.2 869.10686 402.19299 277.1688 332.93283 5.2650782 17.658093 618 92160 0 516.15616 -531658.56 0 -531658.56 1385054.2 869.10679 402.19298 277.16872 332.93276 5.2650656 17.658086 619 92160 0 516.15616 -531658.56 0 -531658.56 1385054.2 869.10679 402.19298 277.16872 332.93276 5.2650656 17.658086 Loop time of 583.283 on 2 procs for 619 steps with 92160 atoms 99.7% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -531649.456465652 -531658.561943044 -531658.561943044 Force two-norm initial, final = 8.6635326 0.00029757425 Force max component initial, final = 0.57727531 1.7159312e-05 Final line search alpha, max atom move = 0.125 2.144914e-06 Iterations, force evaluations = 619 2695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 564.75 | 571.18 | 577.6 | 26.9 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.8859 | 10.316 | 16.746 | 200.2 | 1.77 Output | 0.28694 | 0.2973 | 0.30766 | 1.9 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.492 | | | 0.26 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 : 619 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 619 92160 0 516.15616 -531658.56 0 -531658.56 1385054.2 869.10679 402.19298 277.16872 332.93276 5.2650656 17.658086 620 92160 0 2.1741422 -531658.62 0 -531658.62 1385301 299.30288 -91.333043 -201.44741 330.44094 -6.0029735 0.48249519 621 92160 0 -4.426902 -531658.67 0 -531658.67 1385304 158.07499 -49.405465 -121.95023 320.82554 23.495625 4.530187 622 92160 0 4.4804458 -531658.68 0 -531658.68 1385299.7 117.54812 -24.120978 -79.985803 308.55956 -58.188158 -19.142536 623 92160 0 4.8896329 -531658.71 0 -531658.71 1385299.3 31.687563 3.7245826 -20.743247 281.80604 57.208113 26.38262 624 92160 0 -1.1652459 -531658.72 0 -531658.72 1385302.1 -39.150135 17.619 18.035398 252.31203 10.380305 5.9144868 625 92160 0 4.699539 -531658.73 0 -531658.73 1385299.3 7.4707837 6.0009955 0.62683784 208.13887 -84.56658 -37.165688 626 92160 0 6.3971697 -531658.75 0 -531658.75 1385298.4 45.191074 -7.9385257 -18.06104 164.32497 -59.84736 -31.710287 627 92160 0 1.6575884 -531658.75 0 -531658.75 1385300.7 36.08784 -10.802757 -20.312319 161.10963 17.860808 2.5318824 628 92160 0 -20.679864 -531658.76 0 -531658.76 1385311.3 -25.188431 -14.604707 -22.246456 127.00512 28.10118 40.231494 629 92160 0 -5.302399 -531658.76 0 -531658.76 1385303.9 -14.403142 2.7488469 -4.2529019 118.04821 -19.06101 6.7325188 630 92160 0 24.78895 -531658.76 0 -531658.76 1385289.4 15.636089 31.487166 27.243594 98.871395 4.6484856 -28.904974 631 92160 0 -23.173336 -531658.77 0 -531658.77 1385312.4 -24.427981 -22.864946 -22.22708 58.880887 25.434289 3.5998491 632 92160 0 -15.805447 -531658.77 0 -531658.77 1385308.9 -14.74312 -16.914635 -15.758587 48.863271 -3.1894984 1.8891496 633 92160 0 16.033794 -531658.77 0 -531658.77 1385293.6 17.752312 15.008889 15.340179 43.891411 0.47491151 0.54004118 634 92160 0 -10.918704 -531658.77 0 -531658.77 1385306.5 -7.8094865 -10.625714 -14.32091 24.057966 3.433144 -6.4481642 635 92160 0 9.7509349 -531658.77 0 -531658.77 1385296.5 12.502271 10.417772 6.3327616 14.294342 -9.2602518 3.1123887 636 92160 0 14.70827 -531658.77 0 -531658.77 1385294.2 17.067222 15.491341 11.566246 9.4520997 -7.6930287 7.901493 637 92160 0 5.144567 -531658.77 0 -531658.77 1385298.7 7.16057 5.8446788 2.4284523 8.5037186 0.90589598 5.7999899 638 92160 0 1.4551779 -531658.77 0 -531658.77 1385300.5 3.2855588 2.0636626 -0.98368784 8.3771993 -0.79008413 2.0862236 639 92160 0 -1.4465526 -531658.77 0 -531658.77 1385301.9 -0.10567893 -1.0581886 -3.1757904 7.9929738 1.2575868 -0.89162862 640 92160 0 -1.1677989 -531658.77 0 -531658.77 1385301.8 -0.80536446 -1.2248203 -1.4732119 6.9909239 -1.4421891 -3.587807 641 92160 0 1.5656432 -531658.77 0 -531658.77 1385300.5 0.23937798 0.78656226 3.6709892 4.8902184 -0.21424026 -1.290421 642 92160 0 -0.95767038 -531658.77 0 -531658.77 1385301.7 -1.9092875 -1.5111376 0.54741394 4.5613463 0.66617021 0.57278826 643 92160 0 -1.1437027 -531658.77 0 -531658.77 1385301.8 -1.6562151 -1.4445348 -0.33035819 4.1595193 -0.37639449 0.71974575 644 92160 0 2.15982 -531658.77 0 -531658.77 1385300.2 2.2893142 2.2173609 1.9727848 3.4182556 0.41371413 -0.6099566 645 92160 0 1.4388559 -531658.77 0 -531658.77 1385300.5 2.5720002 2.021355 -0.27678751 1.988351 -0.0040163171 -1.655066 646 92160 0 -1.3117447 -531658.77 0 -531658.77 1385301.8 -0.040196775 -0.68972829 -3.2053091 1.3409554 0.24392695 0.27758868 647 92160 0 -0.372123 -531658.77 0 -531658.77 1385301.4 0.66380557 0.09209438 -1.8722689 1.0884779 -0.35424243 0.56014045 648 92160 0 0.35272472 -531658.77 0 -531658.77 1385301 1.1249817 0.66861712 -0.73542462 1.0234653 0.12822294 0.19332208 649 92160 0 -0.089898826 -531658.77 0 -531658.77 1385301.3 0.49939126 0.1327336 -0.90182133 1.0101949 -0.17826546 -0.1288302 650 92160 0 -0.20475275 -531658.77 0 -531658.77 1385301.3 0.012460025 -0.1596408 -0.46707748 0.96702704 0.40823951 0.051016808 651 92160 0 -0.10387411 -531658.77 0 -531658.77 1385301.3 -0.23254667 -0.22023386 0.14115821 0.90708222 0.23679916 0.032801958 652 92160 0 -0.028330302 -531658.77 0 -531658.77 1385301.2 -0.13716919 -0.12943864 0.18161691 0.8830601 -0.056575047 -0.043957467 653 92160 0 0.45324618 -531658.77 0 -531658.77 1385301 0.60111932 0.56681322 0.19180602 0.51503453 0.060326111 0.26288294 654 92160 0 0.1250845 -531658.77 0 -531658.77 1385301.2 0.36309744 0.30855563 -0.29639958 0.34194623 -0.054511081 0.11038823 655 92160 0 -0.16594846 -531658.77 0 -531658.77 1385301.3 -0.0092377728 -0.059430488 -0.42917712 0.33923333 0.12196784 -0.064103991 656 92160 0 -0.15704712 -531658.77 0 -531658.77 1385301.3 -0.068612264 -0.11450003 -0.28802908 0.33244367 0.016549669 -0.14909496 657 92160 0 -0.012639816 -531658.77 0 -531658.77 1385301.2 0.059604173 0.017676593 -0.11520021 0.32469823 0.0023417062 -0.046290237 658 92160 0 0.036878169 -531658.77 0 -531658.77 1385301.2 0.072559963 0.04573534 -0.0076607959 0.29390703 0.013501921 0.1033428 659 92160 0 -0.0024764221 -531658.77 0 -531658.77 1385301.2 -0.026538773 -0.026990735 0.046100243 0.23095523 -0.079509577 0.042136856 660 92160 0 -0.014774569 -531658.77 0 -531658.77 1385301.2 -0.056880047 -0.046881637 0.059437978 0.19673216 0.04034269 0.0072090829 661 92160 0 0.014526805 -531658.77 0 -531658.77 1385301.2 -0.02871325 -0.010264581 0.082558246 0.12066467 -0.0028510319 -0.10766653 662 92160 0 0.022687793 -531658.77 0 -531658.77 1385301.2 0.00081919757 0.02558129 0.041662892 -0.038131291 -0.018143968 -0.030273801 663 92160 0 0.022687793 -531658.77 0 -531658.77 1385301.2 0.00081919757 0.02558129 0.041662892 -0.038131291 -0.018143968 -0.030273801 Loop time of 58.4458 on 2 procs for 44 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 = -531658.561943046 -531658.769998937 -531658.769998937 Force two-norm initial, final = 884.39528 0.13374302 Force max component initial, final = 751.32797 0.085031124 Final line search alpha, max atom move = 5.7423827e-07 4.8828125e-08 Iterations, force evaluations = 44 271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.777 | 57.042 | 57.306 | 3.5 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40076 | 0.66573 | 0.9307 | 32.5 | 1.14 Output | 0.018362 | 0.019277 | 0.020193 | 0.7 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.719 | | | 1.23 Nlocal: 46080 ave 46080 max 46080 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 25616.5 ave 25622 max 25611 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: 0:10:44