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 (105.5603 156.05699 33.237129) with tilt (0 -0.43690923 0) 1 by 2 by 1 MPI processor grid reading atoms ... 36432 atoms reading velocities ... 36432 velocities read_data CPU = 0.174 seconds Changing box ... triclinic box = (0 0 0) to (105.5603 156.05699 33.237129) with tilt (0 -0.43690923 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 = 33 49 11 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) = 18 | 18 | 18 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 36432 0 924.78572 -210134.91 0 -210134.91 547529.25 1519.0158 683.60214 571.73926 614.48115 84.073099 130.50878 1 36432 0 928.17219 -210138.46 0 -210138.46 547529.25 1545.2674 697.48686 541.76232 631.21727 98.724904 150.05813 2 36432 0 936.63389 -210140.24 0 -210140.24 547529.25 1562.1635 709.73352 538.00463 636.88735 98.280754 152.95372 3 36432 0 941.82592 -210140.87 0 -210140.87 547529.25 1568.9067 715.07878 541.4923 639.11808 100.30009 156.07652 4 36432 0 941.78003 -210141.28 0 -210141.28 547529.25 1574.9367 717.44592 532.95742 645.75934 104.05902 160.26871 5 36432 0 938.79723 -210141.47 0 -210141.47 547529.25 1573.6097 715.16992 527.61208 647.67416 106.32554 163.43428 6 36432 0 934.8894 -210141.59 0 -210141.59 547529.25 1568.9133 711.37687 524.37802 646.38318 107.12453 164.96972 7 36432 0 932.02554 -210141.67 0 -210141.67 547529.25 1564.4639 708.25623 523.35651 645.01274 108.19455 166.94479 8 36432 0 927.37764 -210141.75 0 -210141.75 547529.25 1556.9185 703.39515 521.81931 641.9728 110.37299 169.96969 9 36432 0 925.7857 -210141.83 0 -210141.83 547529.25 1554.9781 701.80149 520.57754 641.40223 110.79962 170.21984 10 36432 0 927.67205 -210141.91 0 -210141.91 547529.25 1558.7391 704.0952 520.18185 643.28866 110.96136 170.51866 11 36432 0 928.93291 -210141.96 0 -210141.96 547529.25 1561.3903 705.75423 519.6542 644.78677 110.82937 170.20099 12 36432 0 928.13194 -210141.99 0 -210141.99 547529.25 1560.1219 704.98367 519.29022 644.2618 110.93909 170.34991 13 36432 0 926.53922 -210142.01 0 -210142.01 547529.25 1557.3431 703.13509 519.13949 643.05684 111.47855 171.48192 14 36432 0 923.85976 -210142.05 0 -210142.05 547529.25 1552.9424 699.98645 518.65046 641.20425 112.22935 172.61488 15 36432 0 922.4245 -210142.12 0 -210142.12 547529.25 1551.7961 698.69295 516.78448 641.41274 112.24277 172.28443 16 36432 0 922.4608 -210142.15 0 -210142.15 547529.25 1551.9126 698.58632 516.88349 641.6547 112.19261 172.15011 17 36432 0 923.10664 -210142.17 0 -210142.17 547529.25 1552.1935 699.22635 517.90003 641.27383 111.9748 171.7663 18 36432 0 924.05988 -210142.2 0 -210142.2 547529.25 1553.5095 700.30003 518.37005 641.60784 111.66886 171.50452 19 36432 0 922.99068 -210142.24 0 -210142.24 547529.25 1553.7061 699.44917 515.81678 642.74188 111.77325 171.68075 20 36432 0 919.5851 -210142.3 0 -210142.3 547529.25 1548.9129 695.99131 513.85111 640.99543 112.84609 173.09948 21 36432 0 916.29535 -210142.35 0 -210142.35 547529.25 1544.1739 692.27846 512.43374 639.42248 113.96271 174.69674 22 36432 0 916.6973 -210142.36 0 -210142.36 547529.25 1544.7514 692.61572 512.72477 639.73359 113.75087 174.42214 23 36432 0 917.05012 -210142.37 0 -210142.37 547529.25 1544.9522 692.99993 513.19824 639.56243 113.52257 174.1286 24 36432 0 916.8525 -210142.38 0 -210142.38 547529.25 1544.7293 692.81237 513.01589 639.48743 113.53139 174.12668 25 36432 0 916.38324 -210142.39 0 -210142.39 547529.25 1544.6095 692.30619 512.23402 639.85036 113.48621 174.0195 26 36432 0 914.70462 -210142.43 0 -210142.43 547529.25 1542.417 690.58848 511.10835 639.15786 113.4058 173.84354 27 36432 0 911.58919 -210142.48 0 -210142.48 547529.25 1538.5901 686.83335 509.34417 638.25578 113.33866 173.72928 28 36432 0 911.22385 -210142.51 0 -210142.51 547529.25 1538.46 686.28826 508.92327 638.62888 113.30726 173.76719 29 36432 0 910.40407 -210142.55 0 -210142.55 547529.25 1537.3601 685.41137 508.44072 638.42261 113.45125 174.08734 30 36432 0 909.55914 -210142.57 0 -210142.57 547529.25 1536.4359 684.39167 507.84989 638.4 113.71427 174.42752 31 36432 0 908.89369 -210142.57 0 -210142.57 547529.25 1535.6326 683.75465 507.29382 638.15882 113.93018 174.70478 32 36432 0 909.04426 -210142.58 0 -210142.58 547529.25 1535.9068 684.06847 507.15746 638.19309 113.86141 174.65094 33 36432 0 909.2627 -210142.58 0 -210142.58 547529.25 1536.5567 684.43041 506.801 638.50543 113.80447 174.65041 34 36432 0 908.9816 -210142.59 0 -210142.59 547529.25 1536.2015 684.14406 506.59928 638.31284 113.94234 174.85088 35 36432 0 908.55396 -210142.6 0 -210142.6 547529.25 1535.7657 683.79479 506.10138 638.16411 114.1122 175.06307 36 36432 0 907.76961 -210142.61 0 -210142.61 547529.25 1535.5922 683.04703 504.66962 638.58158 114.42908 175.51623 37 36432 0 906.67162 -210142.62 0 -210142.62 547529.25 1534.8912 681.99916 503.12447 638.54336 114.86494 176.19959 38 36432 0 905.53996 -210142.66 0 -210142.66 547529.25 1533.1127 680.80129 502.70591 637.65375 115.00654 176.53379 39 36432 0 905.13193 -210142.68 0 -210142.68 547529.25 1532.5784 680.1884 502.62899 637.54587 114.93185 176.50842 40 36432 0 904.92954 -210142.69 0 -210142.69 547529.25 1532.4393 679.95021 502.39907 637.67788 114.85279 176.38747 41 36432 0 904.6239 -210142.69 0 -210142.69 547529.25 1531.8506 679.60926 502.41188 637.44495 114.72828 176.18791 42 36432 0 903.95199 -210142.7 0 -210142.7 547529.25 1530.8595 678.6901 502.30642 637.33527 114.42778 175.70719 43 36432 0 903.84146 -210142.7 0 -210142.7 547529.25 1530.7649 678.5105 502.24903 637.39799 114.38385 175.65394 44 36432 0 903.82831 -210142.71 0 -210142.71 547529.25 1530.6443 678.49061 502.35001 637.2278 114.43533 175.76299 45 36432 0 903.78929 -210142.71 0 -210142.71 547529.25 1530.9041 678.38951 502.07429 637.46217 114.53793 175.95121 46 36432 0 903.49929 -210142.72 0 -210142.72 547529.25 1531.3319 678.21922 500.94675 638.01101 114.51483 175.9246 47 36432 0 902.59921 -210142.74 0 -210142.74 547529.25 1531.2369 677.21801 499.34274 638.5778 114.26675 175.60275 48 36432 0 901.63942 -210142.77 0 -210142.77 547529.25 1530.4178 676.21311 498.28732 638.58568 113.98606 175.36877 49 36432 0 899.30686 -210142.79 0 -210142.79 547529.25 1527.0777 673.20902 497.63385 637.56465 113.72436 175.15946 50 36432 0 896.35513 -210142.81 0 -210142.81 547529.25 1523.5426 669.93704 495.58571 636.86386 113.4823 175.05091 51 36432 0 895.09144 -210142.84 0 -210142.84 547529.25 1522.6402 668.86617 493.76797 637.2308 113.58564 175.11388 52 36432 0 895.03682 -210142.85 0 -210142.85 547529.25 1522.6253 668.7472 493.73792 637.32138 113.78021 175.25225 53 36432 0 895.40651 -210142.86 0 -210142.86 547529.25 1523.1554 669.19743 493.86674 637.3653 113.77159 175.39215 54 36432 0 895.76342 -210142.87 0 -210142.87 547529.25 1523.8566 669.60922 493.82443 637.63705 113.921 175.53291 55 36432 0 895.71292 -210142.87 0 -210142.87 547529.25 1524.0747 669.68108 493.38296 637.84852 113.91942 175.63395 56 36432 0 895.46063 -210142.88 0 -210142.88 547529.25 1523.909 669.56475 492.90816 637.76496 114.12177 175.92172 57 36432 0 895.17463 -210142.88 0 -210142.88 547529.25 1523.2191 669.19337 493.11142 637.26304 114.35078 176.15568 58 36432 0 895.13148 -210142.89 0 -210142.89 547529.25 1522.9755 669.07112 493.34784 636.99938 114.36619 176.24773 59 36432 0 895.11346 -210142.89 0 -210142.89 547529.25 1523.0216 669.06069 493.25811 637.06993 114.33571 176.22055 60 36432 0 895.00846 -210142.89 0 -210142.89 547529.25 1522.9256 668.98752 493.1122 637.09185 114.37032 176.22292 61 36432 0 894.85309 -210142.89 0 -210142.89 547529.25 1522.6914 668.82816 493.03974 637.03037 114.36641 176.25877 62 36432 0 894.55154 -210142.9 0 -210142.9 547529.25 1522.1799 668.46046 493.01429 636.74447 114.51813 176.42369 63 36432 0 893.46051 -210142.91 0 -210142.91 547529.25 1520.9363 667.3299 492.11533 636.20195 114.66555 176.87497 64 36432 0 892.8601 -210142.91 0 -210142.91 547529.25 1520.2522 666.70082 491.62725 635.88409 114.87721 177.2171 65 36432 0 892.85379 -210142.91 0 -210142.91 547529.25 1520.2168 666.68572 491.65887 635.88883 114.97953 177.24747 66 36432 0 892.95889 -210142.92 0 -210142.92 547529.25 1520.5169 667.01432 491.34546 636.08466 114.91798 177.14658 67 36432 0 892.86947 -210142.93 0 -210142.93 547529.25 1520.7704 666.97782 490.86021 636.27965 114.89985 177.11566 68 36432 0 892.89479 -210142.93 0 -210142.93 547529.25 1520.8036 666.88904 490.99174 636.24074 114.86655 177.10951 69 36432 0 892.83817 -210142.93 0 -210142.93 547529.25 1520.7255 666.79302 490.99596 636.23839 114.87545 177.08812 70 36432 0 892.70217 -210142.93 0 -210142.93 547529.25 1520.5482 666.45327 491.10504 636.3993 114.61857 176.8449 71 36432 0 892.45812 -210142.94 0 -210142.94 547529.25 1520.2737 666.01739 491.08326 636.58807 114.40094 176.52507 72 36432 0 892.33379 -210142.94 0 -210142.94 547529.25 1520.1714 665.92128 490.90868 636.58586 114.43563 176.5058 73 36432 0 891.99775 -210142.94 0 -210142.94 547529.25 1520.0934 665.76139 490.13842 636.61025 114.41548 176.46957 74 36432 0 892.06134 -210142.94 0 -210142.94 547529.25 1520.1776 665.81574 490.19065 636.55408 114.47053 176.52004 75 36432 0 892.14171 -210142.94 0 -210142.94 547529.25 1520.2836 665.89479 490.24671 636.49954 114.48582 176.61781 76 36432 0 892.10973 -210142.95 0 -210142.95 547529.25 1520.4017 665.8638 490.06375 636.61054 114.57904 176.73001 77 36432 0 891.95182 -210142.95 0 -210142.95 547529.25 1520.3945 665.69958 489.76133 636.74032 114.58917 176.80814 78 36432 0 891.5444 -210142.95 0 -210142.95 547529.25 1519.8225 665.26681 489.54389 636.58757 114.57836 176.74097 79 36432 0 891.07704 -210142.96 0 -210142.96 547529.25 1519.5185 664.67471 489.03794 636.62744 114.51638 176.62003 80 36432 0 890.34919 -210142.97 0 -210142.97 547529.25 1518.8753 663.87229 488.3 636.22712 114.37916 176.57329 81 36432 0 889.19176 -210142.99 0 -210142.99 547529.25 1517.5912 662.68488 487.29923 635.81204 114.54744 176.83183 82 36432 0 888.76279 -210142.99 0 -210142.99 547529.25 1517.2553 662.19551 486.83757 635.92502 114.57612 176.94934 83 36432 0 888.48947 -210143 0 -210143 547529.25 1517.1067 661.89352 486.46817 636.07317 114.70359 177.07714 84 36432 0 888.4976 -210143 0 -210143 547529.25 1517.4504 661.87818 486.16418 636.3812 114.69386 177.12338 85 36432 0 888.71067 -210143.01 0 -210143.01 547529.25 1517.9315 662.11549 486.08501 636.47337 114.58775 177.01109 86 36432 0 888.51178 -210143.01 0 -210143.01 547529.25 1517.7593 661.96859 485.80742 636.24117 114.42814 176.82565 87 36432 0 887.69121 -210143.02 0 -210143.02 547529.25 1516.9851 661.02872 485.05986 636.03756 114.28617 176.64496 88 36432 0 886.72089 -210143.02 0 -210143.02 547529.25 1515.7202 659.85565 484.58677 635.84601 114.38988 176.73617 89 36432 0 886.34929 -210143.03 0 -210143.03 547529.25 1515.3061 659.4393 484.30246 635.92322 114.43717 176.861 90 36432 0 886.21192 -210143.03 0 -210143.03 547529.25 1515.4003 659.21347 484.02199 636.22387 114.50561 176.97021 91 36432 0 886.25635 -210143.03 0 -210143.03 547529.25 1515.5157 659.23435 484.01903 636.18279 114.47695 176.93229 92 36432 0 886.29098 -210143.04 0 -210143.04 547529.25 1515.5555 659.31689 484.00053 636.03292 114.41757 176.87834 93 36432 0 886.2948 -210143.04 0 -210143.04 547529.25 1515.69 659.36528 483.82916 636.11461 114.42112 176.86282 94 36432 0 886.35104 -210143.04 0 -210143.04 547529.25 1515.9072 659.45722 483.6887 636.13607 114.39904 176.88479 95 36432 0 886.35947 -210143.04 0 -210143.04 547529.25 1515.9901 659.48347 483.60484 636.09348 114.45709 176.93774 96 36432 0 886.23295 -210143.04 0 -210143.04 547529.25 1515.8707 659.31759 483.51054 636.06365 114.49123 177.01252 97 36432 0 886.01313 -210143.04 0 -210143.04 547529.25 1515.5651 659.00128 483.47304 635.9919 114.51121 177.08553 98 36432 0 885.79745 -210143.04 0 -210143.04 547529.25 1515.2129 658.76822 483.41128 635.86365 114.56774 177.10281 99 36432 0 885.29002 -210143.04 0 -210143.04 547529.25 1514.5579 658.18878 483.12333 635.69125 114.56646 177.07963 100 36432 0 885.0416 -210143.05 0 -210143.05 547529.25 1514.4226 657.8317 482.87053 635.72041 114.48221 177.04199 101 36432 0 885.03895 -210143.05 0 -210143.05 547529.25 1514.6 657.76145 482.75539 635.67034 114.48363 177.03781 102 36432 0 885.01935 -210143.05 0 -210143.05 547529.25 1514.8492 657.73538 482.47352 635.6377 114.41263 177.11424 103 36432 0 884.66247 -210143.06 0 -210143.06 547529.25 1514.9591 657.40051 481.62777 635.91777 114.52267 177.25526 104 36432 0 884.28327 -210143.06 0 -210143.06 547529.25 1514.8299 657.07612 480.94374 636.007 114.60695 177.3334 105 36432 0 884.21588 -210143.07 0 -210143.07 547529.25 1514.6884 656.95389 481.00534 635.87842 114.55267 177.3092 106 36432 0 884.13794 -210143.07 0 -210143.07 547529.25 1514.4892 656.72087 481.2037 635.74954 114.53503 177.26552 107 36432 0 883.9931 -210143.07 0 -210143.07 547529.25 1514.1584 656.49548 481.32545 635.58476 114.48274 177.20956 108 36432 0 883.8847 -210143.07 0 -210143.07 547529.25 1514.0519 656.45617 481.14602 635.61926 114.47574 177.19922 109 36432 0 883.81952 -210143.07 0 -210143.07 547529.25 1514.0565 656.40418 480.99792 635.70858 114.50344 177.2043 110 36432 0 883.85045 -210143.07 0 -210143.07 547529.25 1514.1381 656.3519 481.06135 635.70308 114.50339 177.23189 111 36432 0 883.87099 -210143.07 0 -210143.07 547529.25 1514.2168 656.34721 481.04895 635.69891 114.49854 177.239 112 36432 0 883.81803 -210143.07 0 -210143.07 547529.25 1514.2223 656.36216 480.86964 635.76545 114.48547 177.20186 113 36432 0 883.76863 -210143.07 0 -210143.07 547529.25 1514.1952 656.31119 480.79952 635.79317 114.47436 177.18586 114 36432 0 883.59001 -210143.07 0 -210143.07 547529.25 1513.906 656.10277 480.76126 635.65386 114.47907 177.16525 115 36432 0 883.40881 -210143.07 0 -210143.07 547529.25 1513.7177 655.83645 480.67228 635.59466 114.4339 177.13929 116 36432 0 882.48975 -210143.08 0 -210143.08 547529.25 1512.8047 654.55131 480.11329 635.25658 114.4234 177.09615 117 36432 0 881.83931 -210143.08 0 -210143.08 547529.25 1512.2094 653.68419 479.62434 635.07862 114.36462 177.07503 118 36432 0 881.58002 -210143.09 0 -210143.09 547529.25 1512.1405 653.44621 479.15338 635.2343 114.26292 177.08462 119 36432 0 881.5043 -210143.09 0 -210143.09 547529.25 1512.3314 653.44247 478.73901 635.44539 114.35368 177.11597 120 36432 0 881.60042 -210143.09 0 -210143.09 547529.25 1512.5282 653.54197 478.7311 635.48402 114.36207 177.11431 121 36432 0 881.74049 -210143.09 0 -210143.09 547529.25 1512.7979 653.70455 478.71906 635.55849 114.33328 177.14813 122 36432 0 881.84483 -210143.09 0 -210143.09 547529.25 1513.022 653.85193 478.66056 635.61513 114.37344 177.17584 123 36432 0 881.78424 -210143.09 0 -210143.09 547529.25 1513.0023 653.81893 478.53152 635.63997 114.37586 177.17303 124 36432 0 881.6034 -210143.09 0 -210143.09 547529.25 1512.8903 653.65587 478.26405 635.63291 114.46437 177.27202 125 36432 0 881.44169 -210143.1 0 -210143.1 547529.25 1512.7275 653.45507 478.14246 635.45402 114.50671 177.40194 126 36432 0 881.46311 -210143.1 0 -210143.1 547529.25 1512.8677 653.42411 478.09753 635.44841 114.5085 177.40074 127 36432 0 881.45717 -210143.1 0 -210143.1 547529.25 1512.9513 653.37887 478.04135 635.43407 114.47425 177.40371 128 36432 0 881.31575 -210143.1 0 -210143.1 547529.25 1512.7824 653.22941 477.93543 635.39402 114.47558 177.44266 129 36432 0 881.18693 -210143.1 0 -210143.1 547529.25 1512.6574 653.08846 477.81489 635.40834 114.52561 177.45507 130 36432 0 881.05408 -210143.1 0 -210143.1 547529.25 1512.5431 652.93268 477.6865 635.42653 114.5029 177.42739 131 36432 0 880.6536 -210143.1 0 -210143.1 547529.25 1512.1257 652.41349 477.42161 635.38548 114.48368 177.36972 132 36432 0 880.50209 -210143.1 0 -210143.1 547529.25 1512.0025 652.14236 477.36144 635.35491 114.45382 177.32485 133 36432 0 880.45048 -210143.11 0 -210143.11 547529.25 1512.0649 652.05515 477.23138 635.38007 114.33878 177.23104 134 36432 0 880.39915 -210143.11 0 -210143.11 547529.25 1512.1204 652.02344 477.05365 635.4418 114.31919 177.19179 135 36432 0 880.34105 -210143.11 0 -210143.11 547529.25 1512.1384 651.95752 476.92724 635.4765 114.37688 177.24149 136 36432 0 880.34642 -210143.11 0 -210143.11 547529.25 1512.2164 651.98995 476.8329 635.45811 114.38582 177.29731 137 36432 0 880.4378 -210143.11 0 -210143.11 547529.25 1512.5488 652.12321 476.64142 635.5377 114.42216 177.36703 138 36432 0 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-210143.18 547529.25 1507.5408 635.42169 460.74279 635.12039 114.27743 177.84539 381 36432 0 867.9016 -210143.18 0 -210143.18 547529.25 1507.5406 635.42179 460.7424 635.12067 114.27757 177.84569 382 36432 0 867.90131 -210143.18 0 -210143.18 547529.25 1507.541 635.42118 460.74172 635.12095 114.2779 177.84621 383 36432 0 867.90118 -210143.18 0 -210143.18 547529.25 1507.5406 635.42105 460.74187 635.12031 114.27819 177.8466 384 36432 0 867.90099 -210143.18 0 -210143.18 547529.25 1507.5407 635.42085 460.74145 635.12019 114.2784 177.84691 385 36432 0 867.90068 -210143.18 0 -210143.18 547529.25 1507.5412 635.42045 460.74039 635.12082 114.27841 177.84695 386 36432 0 867.90033 -210143.18 0 -210143.18 547529.25 1507.5409 635.42008 460.74 635.12085 114.27851 177.84706 387 36432 0 867.89987 -210143.18 0 -210143.18 547529.25 1507.5405 635.41952 460.73961 635.12102 114.27862 177.84722 388 36432 0 867.89889 -210143.18 0 -210143.18 547529.25 1507.5394 635.41838 460.7389 635.12104 114.27874 177.84735 389 36432 0 867.89841 -210143.18 0 -210143.18 547529.25 1507.5388 635.41789 460.73854 635.12072 114.27852 177.847 390 36432 0 867.89834 -210143.18 0 -210143.18 547529.25 1507.5392 635.41782 460.73801 635.12109 114.27822 177.84656 391 36432 0 867.89806 -210143.18 0 -210143.18 547529.25 1507.5391 635.41758 460.73749 635.12079 114.27793 177.84609 392 36432 0 867.89625 -210143.18 0 -210143.18 547529.25 1507.539 635.41504 460.73477 635.12086 114.27732 177.84529 393 36432 0 867.89256 -210143.18 0 -210143.18 547529.25 1507.5378 635.40996 460.72989 635.12163 114.2773 177.84536 394 36432 0 867.88649 -210143.18 0 -210143.18 547529.25 1507.5333 635.40243 460.72369 635.12077 114.27811 177.8467 395 36432 0 867.87999 -210143.18 0 -210143.18 547529.25 1507.5306 635.39366 460.71573 635.12178 114.27887 177.84794 396 36432 0 867.87197 -210143.18 0 -210143.18 547529.25 1507.5281 635.38366 460.70413 635.12316 114.27939 177.84868 397 36432 0 867.86477 -210143.18 0 -210143.18 547529.25 1507.5255 635.3739 460.69488 635.12184 114.27932 177.84918 398 36432 0 867.85868 -210143.18 0 -210143.18 547529.25 1507.524 635.36621 460.68582 635.12181 114.27951 177.84934 399 36432 0 867.85762 -210143.18 0 -210143.18 547529.25 1507.5242 635.36544 460.68327 635.12308 114.27956 177.8495 400 36432 0 867.85577 -210143.18 0 -210143.18 547529.25 1507.5236 635.36291 460.68076 635.12362 114.27965 177.85046 401 36432 0 867.8547 -210143.18 0 -210143.18 547529.25 1507.5234 635.36106 460.67967 635.12342 114.28008 177.85091 402 36432 0 867.8547 -210143.18 0 -210143.18 547529.25 1507.5237 635.3612 460.67917 635.12371 114.27993 177.85075 403 36432 0 867.85495 -210143.18 0 -210143.18 547529.25 1507.5243 635.36144 460.6791 635.12369 114.2794 177.85026 404 36432 0 867.85509 -210143.18 0 -210143.18 547529.25 1507.5248 635.36142 460.67908 635.12365 114.27925 177.84987 405 36432 0 867.85499 -210143.18 0 -210143.18 547529.25 1507.5247 635.36127 460.67901 635.12371 114.27931 177.84995 406 36432 0 867.85456 -210143.18 0 -210143.18 547529.25 1507.5244 635.36072 460.67853 635.12397 114.27933 177.8501 407 36432 0 867.85421 -210143.18 0 -210143.18 547529.25 1507.5245 635.35992 460.67822 635.12404 114.27942 177.85007 408 36432 0 867.85376 -210143.18 0 -210143.18 547529.25 1507.525 635.35899 460.67729 635.12398 114.27847 177.84936 409 36432 0 867.85365 -210143.18 0 -210143.18 547529.25 1507.5264 635.35835 460.67625 635.12431 114.27796 177.84842 410 36432 0 867.85365 -210143.18 0 -210143.18 547529.25 1507.5264 635.35835 460.67625 635.12431 114.27796 177.84842 Loop time of 158.42 on 2 procs for 410 steps with 36432 atoms 99.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -210134.912109355 -210143.180282103 -210143.180282103 Force two-norm initial, final = 9.6624942 0.00057906702 Force max component initial, final = 0.73959965 2.8381586e-05 Final line search alpha, max atom move = 0.03125 8.8692455e-07 Iterations, force evaluations = 410 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.88 | 153.9 | 154.92 | 8.2 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.069 | 4.0883 | 5.1076 | 50.4 | 2.58 Output | 0.086105 | 0.09098 | 0.095855 | 1.6 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3399 | | | 0.21 Nlocal: 18216 ave 18216 max 18216 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 14755.5 ave 14756 max 14755 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: 1.41998e+06 ave 1.42001e+06 max 1.41996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 2839968 Ave neighs/atom = 77.952569 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 = 33 49 11 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 : 410 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) = 18.25 | 18.25 | 18.25 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 410 36432 0 867.85365 -210143.18 0 -210143.18 547529.25 1507.5264 635.35835 460.67625 635.12431 114.27796 177.84842 411 36432 0 369.10459 -210143.24 0 -210143.24 547623.81 950.73023 160.82463 -4.2410781 631.43324 -1.5388087 74.487993 412 36432 0 32.943295 -210143.28 0 -210143.28 547687.59 530.81102 -141.1377 -290.84343 624.72888 -8.4618938 19.423229 413 36432 0 -21.237403 -210143.31 0 -210143.31 547697.77 349.75688 -144.33957 -269.12952 610.42248 9.0729692 -2.560138 414 36432 0 22.803158 -210143.34 0 -210143.34 547689.29 274.82597 -54.094727 -152.32177 587.09408 -19.083718 -4.4755566 415 36432 0 -27.091349 -210143.36 0 -210143.36 547698.68 142.72874 -74.122693 -149.8801 558.57246 47.068971 15.678961 416 36432 0 17.323307 -210143.37 0 -210143.37 547690.17 128.63816 -8.8946325 -67.773601 527.39544 -87.622288 -33.266637 417 36432 0 24.885818 -210143.39 0 -210143.39 547688.66 86.278525 15.325793 -26.946866 494.48858 -20.167778 -6.3428746 418 36432 0 -39.612837 -210143.4 0 -210143.4 547700.87 3.4568132 -44.975421 -77.319902 457.17597 62.992849 22.780008 419 36432 0 -16.958255 -210143.41 0 -210143.41 547696.51 12.237876 -18.957368 -44.155273 419.70831 -35.544723 -14.659894 420 36432 0 21.496986 -210143.42 0 -210143.42 547689.15 40.27136 21.520598 2.6989997 381.40097 15.561046 6.4069748 421 36432 0 -28.295339 -210143.43 0 -210143.43 547698.57 -12.844633 -28.025255 -44.016128 342.19434 -40.801849 -15.597049 422 36432 0 0.32176271 -210143.44 0 -210143.44 547693.08 12.594408 0.56532877 -12.194449 302.70192 54.533095 20.748507 423 36432 0 20.846162 -210143.44 0 -210143.44 547689.14 31.421686 20.985379 10.131421 263.22635 25.606166 9.7987751 424 36432 0 -4.4986506 -210143.44 0 -210143.44 547693.94 6.3665737 -4.4324029 -15.430123 253.30782 -24.118129 -9.1730607 425 36432 0 -27.712653 -210143.45 0 -210143.45 547698.32 -17.83577 -27.871052 -37.431138 213.47639 25.270434 9.7907314 426 36432 0 35.339834 -210143.45 0 -210143.45 547686.3 44.779327 35.137023 26.103152 173.93901 -58.371735 -22.215843 427 36432 0 63.639904 -210143.46 0 -210143.46 547680.88 71.802952 63.402189 55.714571 134.27947 -59.152556 -22.61471 428 36432 0 15.250068 -210143.46 0 -210143.46 547690.07 22.451161 14.999933 8.2991105 129.32363 14.401486 5.4733798 429 36432 0 -91.016959 -210143.46 0 -210143.46 547710.26 -85.526948 -91.159937 -96.363993 109.57332 5.4103848 2.1146907 430 36432 0 0.83881966 -210143.46 0 -210143.46 547692.76 3.390473 1.029729 -1.9037431 70.283676 -32.317094 -11.987325 431 36432 0 38.866878 -210143.46 0 -210143.46 547685.52 39.701802 39.145468 37.753365 50.500421 20.755997 8.096822 432 36432 0 31.020373 -210143.46 0 -210143.46 547686.99 30.733572 31.312498 31.015048 30.685507 32.861551 12.371051 433 36432 0 -2.0619107 -210143.46 0 -210143.46 547693.27 -2.2741071 -1.82753 -2.084095 20.767165 -11.548946 -4.6627586 434 36432 0 -14.496262 -210143.46 0 -210143.46 547695.63 -14.646382 -14.326773 -14.515632 15.761664 -12.929277 -5.0230472 435 36432 0 -9.4973248 -210143.46 0 -210143.46 547694.68 -9.6492441 -9.3481513 -9.4945789 14.889666 -3.7352519 -1.4495807 436 36432 0 -2.1878579 -210143.46 0 -210143.46 547693.29 -2.2799633 -2.0566942 -2.2269162 14.516794 0.86033107 0.33085906 437 36432 0 4.9690496 -210143.46 0 -210143.46 547691.93 5.1913015 5.0372951 4.6785522 13.23139 -1.7548881 -0.65355643 438 36432 0 2.8115916 -210143.46 0 -210143.46 547692.34 3.9598814 2.6530415 1.8218518 8.0870076 3.1572901 1.2046554 439 36432 0 -1.6699045 -210143.46 0 -210143.46 547693.19 -0.2436748 -1.8936533 -2.8723853 5.555104 -1.0463516 -0.41314302 440 36432 0 -0.6986098 -210143.46 0 -210143.46 547693 0.14114633 -0.82932567 -1.4076501 0.64848239 0.40620459 0.18081107 441 36432 0 -0.1452367 -210143.46 0 -210143.46 547692.89 0.58218166 -0.25573776 -0.762154 0.51114559 -0.043252889 -0.0046820036 442 36432 0 0.50422253 -210143.46 0 -210143.46 547692.77 0.72307585 0.47990711 0.30968463 0.51645575 0.24694938 0.063778341 443 36432 0 0.32263425 -210143.46 0 -210143.46 547692.81 0.30753056 0.33712681 0.32324538 0.50879328 0.019807486 -0.020750394 444 36432 0 -0.073019604 -210143.46 0 -210143.46 547692.88 -0.080940985 -0.061890731 -0.076227097 0.48800235 -0.014224325 -0.0079564659 445 36432 0 0.14229432 -210143.46 0 -210143.46 547692.84 0.22607465 0.11077995 0.090028364 0.16272671 0.29180587 0.21228149 446 36432 0 0.18718387 -210143.46 0 -210143.46 547692.83 0.34989796 0.12035317 0.091300498 -0.15920555 0.031066488 0.1252895 447 36432 0 -0.011211364 -210143.46 0 -210143.46 547692.87 0.12236777 -0.065475226 -0.090526632 -0.14943343 -0.03818066 0.0082352226 448 36432 0 -0.011211364 -210143.46 0 -210143.46 547692.87 0.12236777 -0.065475226 -0.090526632 -0.14943343 -0.03818066 0.0082352226 Loop time of 13.4068 on 2 procs for 38 steps with 36432 atoms 99.3% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -210143.180282103 -210143.463057313 -210143.463057313 Force two-norm initial, final = 655.57747 0.11630504 Force max component initial, final = 515.18342 0.061300254 Final line search alpha, max atom move = 8.5553675e-07 5.244462e-08 Iterations, force evaluations = 38 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.912 | 13.02 | 13.127 | 3.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064759 | 0.17212 | 0.27948 | 25.9 | 1.28 Output | 0.0075522 | 0.0078818 | 0.0082115 | 0.4 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2069 | | | 1.54 Nlocal: 18216 ave 18216 max 18216 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 14752.5 ave 14754 max 14751 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: 1.42015e+06 ave 1.42018e+06 max 1.42013e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 2840304 Ave neighs/atom = 77.961792 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:02:52