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 (124.75002 189.98242 38.777601) with tilt (0 -0.43131841 0) 1 by 2 by 1 MPI processor grid reading atoms ... 61152 atoms reading velocities ... 61152 velocities read_data CPU = 0.205 seconds Changing box ... triclinic box = (0 0 0) to (124.75002 189.98242 38.777601) with tilt (0 -0.43131841 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 = 39 59 12 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) = 26.11 | 26.11 | 26.11 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 61152 0 722.38831 -352748.83 0 -352748.83 919041.19 1135.6014 574.47006 457.09348 394.48034 -8.354808 12.495347 1 61152 0 706.48224 -352752.02 0 -352752.02 919041.19 1136.7271 565.07002 417.6496 432.04345 -14.656538 10.590201 2 61152 0 711.74156 -352753.21 0 -352753.21 919041.19 1142.978 576.59954 415.64717 435.97495 -19.014942 8.3696975 3 61152 0 711.09572 -352753.84 0 -352753.84 919041.19 1136.5994 576.33608 420.35166 430.54985 -21.672376 5.8021902 4 61152 0 713.83045 -352754.71 0 -352754.71 919041.19 1152.6469 577.18594 411.65851 437.53284 -13.007619 2.9417888 5 61152 0 713.50457 -352754.87 0 -352754.87 919041.19 1153.812 577.20861 409.4931 438.17485 -9.1841675 3.2602297 6 61152 0 711.17469 -352755.36 0 -352755.36 919041.19 1148.8976 573.15402 411.47251 433.78119 -4.0516105 8.3560615 7 61152 0 707.18862 -352755.8 0 -352755.8 919041.19 1148.2775 563.4233 409.8651 430.61014 0.35333438 18.67556 8 61152 0 704.35011 -352756.05 0 -352756.05 919041.19 1147.3315 559.71775 406.00107 429.85462 1.2755455 20.437664 9 61152 0 704.402 -352756.21 0 -352756.21 919041.19 1145.2112 560.57476 407.42003 426.75999 5.2480961 18.439662 10 61152 0 703.93222 -352756.29 0 -352756.29 919041.19 1146.8634 559.63972 405.29349 427.80768 6.9933897 17.701333 11 61152 0 704.11916 -352756.4 0 -352756.4 919041.19 1149.5788 559.69178 403.08686 429.62585 5.4048292 20.011793 12 61152 0 704.00997 -352756.45 0 -352756.45 919041.19 1148.7508 559.64221 403.63689 428.68293 4.9433938 20.724461 13 61152 0 703.0181 -352756.52 0 -352756.52 919041.19 1147.5126 557.53165 404.01007 426.57192 6.9374453 19.808781 14 61152 0 701.70886 -352756.61 0 -352756.61 919041.19 1147.5805 555.87098 401.67507 427.02912 8.3740508 19.945757 15 61152 0 701.35597 -352756.71 0 -352756.71 919041.19 1148.1677 555.41536 400.48485 426.97067 7.4399446 21.49276 16 61152 0 701.15739 -352756.72 0 -352756.72 919041.19 1148.0465 555.18156 400.24414 427.20986 7.1226275 21.691831 17 61152 0 701.36956 -352756.74 0 -352756.74 919041.19 1147.8534 555.56439 400.69094 426.76099 6.702332 21.848047 18 61152 0 700.6713 -352756.77 0 -352756.77 919041.19 1147.4149 555.0671 399.53188 427.83319 6.5776874 21.681643 19 61152 0 699.81585 -352756.83 0 -352756.83 919041.19 1144.5832 554.79638 400.06798 426.57986 6.6203817 20.997767 20 61152 0 698.47422 -352756.85 0 -352756.85 919041.19 1142.386 553.7114 399.32526 426.72206 6.7314149 20.424672 21 61152 0 697.76666 -352756.88 0 -352756.88 919041.19 1142.4704 552.67236 398.15727 427.67134 6.565792 20.684432 22 61152 0 697.61158 -352756.91 0 -352756.91 919041.19 1142.0713 552.02612 398.73736 426.48041 5.8109616 21.647859 23 61152 0 697.42921 -352756.93 0 -352756.93 919041.19 1141.734 551.70935 398.84426 425.50838 6.5925091 21.564192 24 61152 0 696.90056 -352756.95 0 -352756.95 919041.19 1141.9616 551.0445 397.69556 425.99815 7.360574 21.370248 25 61152 0 696.83041 -352756.96 0 -352756.96 919041.19 1142.2147 550.94845 397.32812 426.27081 7.1960868 21.531904 26 61152 0 697.00578 -352756.97 0 -352756.97 919041.19 1142.2319 551.08574 397.69968 425.85617 6.7556468 21.822306 27 61152 0 696.75004 -352756.98 0 -352756.98 919041.19 1142.4576 550.75734 397.0352 426.3567 6.4785925 21.987366 28 61152 0 696.43527 -352757 0 -352757 919041.19 1142.367 550.55478 396.38406 426.57364 6.7194792 21.831558 29 61152 0 695.60738 -352757.02 0 -352757.02 919041.19 1141.4373 549.54457 395.84027 426.44754 7.2503969 21.51186 30 61152 0 694.42462 -352757.06 0 -352757.06 919041.19 1139.0659 547.79992 396.40805 424.50757 7.2679798 21.445013 31 61152 0 692.04778 -352757.11 0 -352757.11 919041.19 1136.0852 545.04045 395.01765 423.79907 6.9304832 21.751031 32 61152 0 690.61098 -352757.17 0 -352757.17 919041.19 1135.6773 544.01583 392.13982 425.25435 6.8989348 22.125708 33 61152 0 689.28033 -352757.21 0 -352757.21 919041.19 1134.8964 543.00207 389.94251 425.09075 7.1993105 22.211365 34 61152 0 688.03161 -352757.26 0 -352757.26 919041.19 1133.7696 541.72303 388.60223 424.90419 7.3365584 22.149026 35 61152 0 687.815 -352757.27 0 -352757.27 919041.19 1133.3911 541.3911 388.66279 424.76039 7.2473539 22.146522 36 61152 0 687.6745 -352757.28 0 -352757.28 919041.19 1133.0261 541.12606 388.87134 424.45157 7.220183 22.086779 37 61152 0 687.50892 -352757.28 0 -352757.28 919041.19 1132.6683 540.94448 388.91395 424.40817 7.193394 22.092381 38 61152 0 687.19028 -352757.29 0 -352757.29 919041.19 1132.3379 540.44834 388.78461 424.4611 7.1642793 22.018657 39 61152 0 687.21667 -352757.3 0 -352757.3 919041.19 1131.9627 540.47719 389.21009 424.06223 6.9662853 21.962355 40 61152 0 687.00717 -352757.31 0 -352757.31 919041.19 1132.1184 540.33188 388.57119 424.68233 6.9861251 21.910517 41 61152 0 687.22002 -352757.32 0 -352757.32 919041.19 1132.3661 540.70657 388.58739 424.60867 7.0711595 21.92101 42 61152 0 687.13495 -352757.32 0 -352757.32 919041.19 1132.5626 540.76617 388.07614 425.03461 7.1852124 21.899712 43 61152 0 686.72071 -352757.33 0 -352757.33 919041.19 1132.2886 540.26937 387.60419 425.35789 7.1740719 21.872012 44 61152 0 686.67084 -352757.34 0 -352757.34 919041.19 1131.8963 540.09519 388.02108 424.79595 7.0693408 21.884016 45 61152 0 686.58016 -352757.34 0 -352757.34 919041.19 1131.8205 539.94867 387.97133 424.75401 7.0606069 21.894763 46 61152 0 686.34781 -352757.35 0 -352757.35 919041.19 1131.6529 539.66572 387.72479 424.89518 7.0352391 21.948118 47 61152 0 686.25691 -352757.35 0 -352757.35 919041.19 1131.4376 539.41852 387.91458 424.49451 7.0258713 21.94962 48 61152 0 686.12499 -352757.36 0 -352757.36 919041.19 1131.5962 539.26907 387.50973 424.76955 7.0842526 21.90399 49 61152 0 686.20841 -352757.36 0 -352757.36 919041.19 1131.9215 539.44338 387.26031 424.89713 7.1106588 21.961258 50 61152 0 685.95627 -352757.37 0 -352757.37 919041.19 1132.0032 539.11341 386.75219 425.1777 7.1825783 21.992246 51 61152 0 684.53687 -352757.4 0 -352757.4 919041.19 1131.2243 537.12031 385.266 424.77433 7.2573264 22.21797 52 61152 0 683.40375 -352757.43 0 -352757.43 919041.19 1130.6566 535.73605 383.81864 424.74609 7.2451283 22.401833 53 61152 0 683.07845 -352757.44 0 -352757.44 919041.19 1130.566 535.45912 383.21026 425.27762 7.2887911 22.269341 54 61152 0 683.13758 -352757.46 0 -352757.46 919041.19 1129.974 535.58713 383.85159 424.54668 7.2173628 22.151019 55 61152 0 682.79605 -352757.47 0 -352757.47 919041.19 1129.7847 535.25608 383.3474 424.99827 7.2575368 22.092358 56 61152 0 682.88353 -352757.48 0 -352757.48 919041.19 1129.5095 535.5283 383.61276 424.81902 7.0744541 22.167006 57 61152 0 682.59674 -352757.49 0 -352757.49 919041.19 1129.0038 535.39079 383.39564 425.02618 6.9303518 22.108918 58 61152 0 682.44017 -352757.49 0 -352757.49 919041.19 1128.8489 535.18256 383.28909 425.03648 6.97151 22.027363 59 61152 0 682.41385 -352757.49 0 -352757.49 919041.19 1128.7285 535.13999 383.37304 424.90175 7.0012499 21.959773 60 61152 0 682.38099 -352757.5 0 -352757.5 919041.19 1128.7198 535.16036 383.2628 424.98231 7.0813268 21.906781 61 61152 0 682.27044 -352757.5 0 -352757.5 919041.19 1128.5072 535.03264 383.27153 424.81828 7.1513444 21.867745 62 61152 0 682.12531 -352757.5 0 -352757.5 919041.19 1128.3162 534.84204 383.21769 424.70124 7.0452728 22.049832 63 61152 0 681.63256 -352757.51 0 -352757.51 919041.19 1127.9118 534.30674 382.67909 424.84561 6.8857708 22.160705 64 61152 0 681.37516 -352757.52 0 -352757.52 919041.19 1127.4113 534.06307 382.65107 424.43662 6.9104577 21.984412 65 61152 0 681.00674 -352757.53 0 -352757.53 919041.19 1127.2526 533.70541 382.0622 424.6617 7.1568318 21.869438 66 61152 0 680.72842 -352757.53 0 -352757.53 919041.19 1127.0833 533.48773 381.61425 424.724 7.3345673 21.804455 67 61152 0 680.64816 -352757.54 0 -352757.54 919041.19 1126.8802 533.43764 381.62663 424.47821 7.2284881 21.862117 68 61152 0 680.37792 -352757.55 0 -352757.55 919041.19 1126.8348 533.06813 381.23081 424.7387 7.0032517 22.102467 69 61152 0 680.20906 -352757.55 0 -352757.55 919041.19 1126.6526 532.83329 381.14128 424.69211 6.8069196 22.259619 70 61152 0 680.14961 -352757.56 0 -352757.56 919041.19 1126.1382 532.78818 381.52246 424.04529 6.9112907 22.046285 71 61152 0 679.8998 -352757.56 0 -352757.56 919041.19 1126.0009 532.49149 381.20704 424.09053 7.1909373 21.852195 72 61152 0 679.723 -352757.57 0 -352757.57 919041.19 1126.2132 532.27587 380.67993 424.53061 7.2745752 21.946937 73 61152 0 679.77794 -352757.57 0 -352757.57 919041.19 1126.1881 532.3762 380.76946 424.40005 7.1797658 22.027834 74 61152 0 679.73697 -352757.57 0 -352757.57 919041.19 1126.1718 532.33351 380.70565 424.43542 7.1258841 22.032301 75 61152 0 679.69885 -352757.57 0 -352757.57 919041.19 1126.2032 532.27932 380.61409 424.49482 7.0554526 22.050312 76 61152 0 679.69043 -352757.57 0 -352757.57 919041.19 1126.2237 532.30104 380.54652 424.46679 6.9834266 22.058762 77 61152 0 679.52839 -352757.58 0 -352757.58 919041.19 1126.264 532.15511 380.16604 424.61079 6.9231827 22.04071 78 61152 0 679.30784 -352757.58 0 -352757.58 919041.19 1126.2056 531.88113 379.83675 424.76594 6.9517859 22.018352 79 61152 0 679.1519 -352757.59 0 -352757.59 919041.19 1125.9314 531.60576 379.9185 424.59126 7.0475971 22.020442 80 61152 0 679.13895 -352757.59 0 -352757.59 919041.19 1125.7352 531.61436 380.06727 424.42498 7.0858588 22.016924 81 61152 0 679.12407 -352757.59 0 -352757.59 919041.19 1125.7714 531.62685 379.97391 424.52212 7.0794475 22.001631 82 61152 0 679.12606 -352757.59 0 -352757.59 919041.19 1125.7531 531.62517 379.99987 424.47336 7.0681353 21.998822 83 61152 0 679.04397 -352757.59 0 -352757.59 919041.19 1125.6938 531.52886 379.90929 424.48415 7.071679 22.000392 84 61152 0 678.76616 -352757.6 0 -352757.6 919041.19 1125.4492 531.27932 379.56994 424.52014 7.1027739 22.037767 85 61152 0 678.54014 -352757.61 0 -352757.61 919041.19 1125.1121 531.07727 379.43108 424.25361 7.1032347 22.054715 86 61152 0 677.75187 -352757.62 0 -352757.62 919041.19 1124.3895 530.28697 378.57917 424.15324 7.1553393 21.997889 87 61152 0 677.40108 -352757.62 0 -352757.62 919041.19 1124.1659 529.91725 378.1201 424.33802 7.1745818 21.980053 88 61152 0 677.31363 -352757.64 0 -352757.64 919041.19 1124.0904 529.76215 378.08834 424.18262 7.0853022 22.02673 89 61152 0 677.08338 -352757.65 0 -352757.65 919041.19 1124.1153 529.44083 377.69402 424.35738 7.0214731 22.059 90 61152 0 676.91917 -352757.65 0 -352757.65 919041.19 1124.0342 529.2538 377.46948 424.48938 7.0558936 22.045632 91 61152 0 676.96065 -352757.65 0 -352757.65 919041.19 1123.9598 529.29537 377.62677 424.28658 7.0555778 22.048253 92 61152 0 676.86378 -352757.65 0 -352757.65 919041.19 1123.93 529.17823 377.48312 424.34948 7.107517 22.032512 93 61152 0 676.82481 -352757.66 0 -352757.66 919041.19 1123.9036 529.1098 377.461 424.28365 7.1401008 22.041035 94 61152 0 676.73693 -352757.66 0 -352757.66 919041.19 1123.9205 528.94398 377.34636 424.22175 7.1757766 22.071494 95 61152 0 676.6263 -352757.66 0 -352757.66 919041.19 1123.9381 528.80323 377.1376 424.35986 7.1716154 22.074557 96 61152 0 676.6363 -352757.66 0 -352757.66 919041.19 1123.8622 528.82568 377.22102 424.22889 7.1035423 22.088617 97 61152 0 676.47031 -352757.67 0 -352757.67 919041.19 1123.8283 528.63777 376.94481 424.42497 7.0811948 22.062707 98 61152 0 676.35641 -352757.67 0 -352757.67 919041.19 1123.763 528.51932 376.78687 424.4918 7.0456266 22.029715 99 61152 0 676.41468 -352757.67 0 -352757.67 919041.19 1123.7279 528.59301 376.92316 424.35578 7.0370513 22.033733 100 61152 0 676.41131 -352757.67 0 -352757.67 919041.19 1123.7064 528.59323 376.93433 424.3448 7.0664282 22.024907 101 61152 0 676.38659 -352757.67 0 -352757.67 919041.19 1123.6823 528.5585 376.91902 424.34424 7.0757751 22.022881 102 61152 0 676.31128 -352757.67 0 -352757.67 919041.19 1123.543 528.45717 376.93367 424.24804 7.0808055 22.030306 103 61152 0 676.22284 -352757.67 0 -352757.67 919041.19 1123.3958 528.35949 376.9132 424.16794 7.0938409 22.034993 104 61152 0 676.19702 -352757.67 0 -352757.67 919041.19 1123.4108 528.34545 376.83485 424.22615 7.1087427 22.026013 105 61152 0 676.17431 -352757.68 0 -352757.68 919041.19 1123.4463 528.32744 376.74924 424.26804 7.112893 22.016758 106 61152 0 676.13442 -352757.68 0 -352757.68 919041.19 1123.4832 528.28776 376.63232 424.31241 7.0972886 22.014438 107 61152 0 676.09606 -352757.68 0 -352757.68 919041.19 1123.4405 528.24136 376.60628 424.30869 7.0687992 22.029623 108 61152 0 676.06285 -352757.68 0 -352757.68 919041.19 1123.3827 528.20202 376.60379 424.27445 7.0333127 22.049738 109 61152 0 676.06664 -352757.68 0 -352757.68 919041.19 1123.3803 528.20881 376.61077 424.26153 7.0539671 22.04095 110 61152 0 676.05469 -352757.68 0 -352757.68 919041.19 1123.3806 528.19574 376.58771 424.26983 7.0912753 22.025521 111 61152 0 676.02683 -352757.68 0 -352757.68 919041.19 1123.3634 528.15636 376.56069 424.27879 7.0842248 22.030265 112 61152 0 675.97437 -352757.68 0 -352757.68 919041.19 1123.3038 528.07973 376.53956 424.24118 7.0533596 22.048161 113 61152 0 675.97192 -352757.68 0 -352757.68 919041.19 1123.2873 528.08735 376.54113 424.2141 7.0548986 22.047007 114 61152 0 675.92904 -352757.68 0 -352757.68 919041.19 1123.3034 528.05969 376.42404 424.29213 7.1010082 22.0262 115 61152 0 675.86281 -352757.68 0 -352757.68 919041.19 1123.3141 527.99295 376.28141 424.35795 7.1588587 22.003032 116 61152 0 675.78652 -352757.68 0 -352757.68 919041.19 1123.2372 527.87352 376.24883 424.26884 7.1541574 22.010676 117 61152 0 675.62075 -352757.69 0 -352757.69 919041.19 1123.0366 527.62684 376.19878 424.08741 7.0428406 22.064377 118 61152 0 675.35109 -352757.69 0 -352757.69 919041.19 1122.8852 527.37735 375.79071 424.24612 6.9687749 22.093941 119 61152 0 675.10023 -352757.7 0 -352757.7 919041.19 1122.6797 527.15053 375.47043 424.19219 7.0088634 22.088749 120 61152 0 674.8307 -352757.71 0 -352757.71 919041.19 1122.5414 526.78709 375.16359 424.16336 7.0989206 22.059889 121 61152 0 674.7144 -352757.71 0 -352757.71 919041.19 1122.496 526.60791 375.03927 424.18879 7.1135157 22.050954 122 61152 0 674.66311 -352757.71 0 -352757.71 919041.19 1122.3856 526.54411 375.0596 424.07472 7.0781298 22.058746 123 61152 0 674.43741 -352757.72 0 -352757.72 919041.19 1122.2361 526.37878 374.69737 424.2462 7.068981 22.054389 124 61152 0 674.26913 -352757.72 0 -352757.72 919041.19 1122.106 526.23488 374.46654 424.28065 7.0564369 22.059247 125 61152 0 674.07356 -352757.73 0 -352757.73 919041.19 1121.8589 525.93045 374.4313 423.9635 7.0308023 22.088297 126 61152 0 673.92204 -352757.73 0 -352757.73 919041.19 1121.8712 525.68465 374.21028 424.06274 7.0782602 22.071884 127 61152 0 673.81899 -352757.73 0 -352757.73 919041.19 1121.8793 525.53291 374.04473 424.13205 7.1297626 22.042932 128 61152 0 673.81266 -352757.73 0 -352757.73 919041.19 1121.7767 525.57254 374.08871 424.02553 7.1263107 22.027623 129 61152 0 673.77369 -352757.74 0 -352757.74 919041.19 1121.6837 525.5816 374.05578 423.98981 7.0950212 22.031105 130 61152 0 673.67768 -352757.74 0 -352757.74 919041.19 1121.7117 525.43277 373.88859 424.10351 7.0759732 22.054847 131 61152 0 673.65665 -352757.74 0 -352757.74 919041.19 1121.7318 525.37083 373.86731 424.08365 7.0512205 22.082768 132 61152 0 673.6978 -352757.74 0 -352757.74 919041.19 1121.676 525.44079 373.97664 423.93724 7.0504429 22.081724 133 61152 0 673.53951 -352757.74 0 -352757.74 919041.19 1121.5845 525.31672 373.7173 424.05516 7.1337231 22.025821 134 61152 0 673.09908 -352757.74 0 -352757.74 919041.19 1121.4662 524.77237 373.05871 424.31401 7.2596454 21.967856 135 61152 0 672.81733 -352757.75 0 -352757.75 919041.19 1121.1599 524.24689 373.04518 423.59554 7.1635942 22.087712 136 61152 0 672.23367 -352757.76 0 -352757.76 919041.19 1120.8855 523.43213 372.38336 423.31486 7.0521973 22.230842 137 61152 0 671.18898 -352757.78 0 -352757.78 919041.19 1120.5467 522.36288 370.65739 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-352757.93 919041.19 1115.6548 507.13973 356.21946 423.5206 7.0808469 22.232812 641 61152 0 659.67029 -352757.93 0 -352757.93 919041.19 1115.6536 507.13816 356.21913 423.52003 7.0807679 22.232771 642 61152 0 659.66993 -352757.93 0 -352757.93 919041.19 1115.6535 507.13775 356.21854 423.52008 7.0806147 22.232913 643 61152 0 659.66933 -352757.93 0 -352757.93 919041.19 1115.654 507.13701 356.21695 423.52045 7.0804245 22.233208 644 61152 0 659.66847 -352757.93 0 -352757.93 919041.19 1115.6546 507.13582 356.21502 423.5209 7.0804412 22.233371 645 61152 0 659.66792 -352757.93 0 -352757.93 919041.19 1115.6541 507.13514 356.21454 423.52095 7.0806872 22.233179 646 61152 0 659.66738 -352757.93 0 -352757.93 919041.19 1115.6535 507.1344 356.21421 423.5209 7.0809266 22.232981 647 61152 0 659.66726 -352757.93 0 -352757.93 919041.19 1115.6535 507.13417 356.21413 423.52085 7.0808911 22.233018 648 61152 0 659.66718 -352757.93 0 -352757.93 919041.19 1115.6535 507.134 356.21403 423.52083 7.0807364 22.233137 649 61152 0 659.66701 -352757.93 0 -352757.93 919041.19 1115.6534 507.1337 356.2139 423.52075 7.0805888 22.233246 650 61152 0 659.66682 -352757.93 0 -352757.93 919041.19 1115.6533 507.13338 356.21376 423.52068 7.0806556 22.233194 651 61152 0 659.66664 -352757.93 0 -352757.93 919041.19 1115.6532 507.13315 356.21353 423.52072 7.0807753 22.233109 652 61152 0 659.66652 -352757.93 0 -352757.93 919041.19 1115.6533 507.13303 356.21319 423.52083 7.0808621 22.233064 653 61152 0 659.66615 -352757.93 0 -352757.93 919041.19 1115.6537 507.13255 356.21219 423.52104 7.0810565 22.232979 654 61152 0 659.66588 -352757.93 0 -352757.93 919041.19 1115.6538 507.13209 356.21179 423.52095 7.0810554 22.232987 655 61152 0 659.6654 -352757.93 0 -352757.93 919041.19 1115.6534 507.13125 356.21151 423.52056 7.0808221 22.233113 656 61152 0 659.66491 -352757.93 0 -352757.93 919041.19 1115.6531 507.13048 356.21112 423.52033 7.080635 22.233221 657 61152 0 659.66462 -352757.93 0 -352757.93 919041.19 1115.6531 507.13009 356.21068 423.52041 7.0806935 22.233189 658 61152 0 659.66447 -352757.93 0 -352757.93 919041.19 1115.653 507.12992 356.21049 423.52047 7.0807989 22.233112 659 61152 0 659.66432 -352757.93 0 -352757.93 919041.19 1115.6529 507.12974 356.21027 423.52055 7.0809144 22.233029 660 61152 0 659.6643 -352757.93 0 -352757.93 919041.19 1115.653 507.12973 356.21017 423.52058 7.0808541 22.233087 661 61152 0 659.66416 -352757.93 0 -352757.93 919041.19 1115.6532 507.12954 356.20974 423.5207 7.0806877 22.233247 662 61152 0 659.66304 -352757.93 0 -352757.93 919041.19 1115.653 507.12814 356.20796 423.52106 7.0807256 22.233219 663 61152 0 659.66032 -352757.93 0 -352757.93 919041.19 1115.652 507.12486 356.20415 423.52166 7.0809583 22.233016 664 61152 0 659.6545 -352757.93 0 -352757.93 919041.19 1115.6494 507.11762 356.19649 423.52248 7.0813412 22.232723 665 61152 0 659.6464 -352757.93 0 -352757.93 919041.19 1115.6468 507.10676 356.18565 423.523 7.0812831 22.232858 666 61152 0 659.63638 -352757.93 0 -352757.93 919041.19 1115.6439 507.09349 356.17173 423.5236 7.080793 22.2333 667 61152 0 659.63568 -352757.93 0 -352757.93 919041.19 1115.6438 507.09286 356.17039 423.52389 7.0806726 22.233352 668 61152 0 659.63568 -352757.93 0 -352757.93 919041.19 1115.6439 507.09307 356.17002 423.52416 7.0806539 22.233338 669 61152 0 659.63565 -352757.93 0 -352757.93 919041.19 1115.6442 507.09296 356.16982 423.52401 7.0806721 22.233331 670 61152 0 659.63563 -352757.93 0 -352757.93 919041.19 1115.6445 507.09268 356.16973 423.52341 7.0807324 22.233333 671 61152 0 659.63567 -352757.93 0 -352757.93 919041.19 1115.6446 507.0925 356.16988 423.52303 7.0807731 22.23336 672 61152 0 659.63565 -352757.93 0 -352757.93 919041.19 1115.6447 507.0922 356.17009 423.52291 7.0807847 22.23341 673 61152 0 659.63554 -352757.93 0 -352757.93 919041.19 1115.6445 507.09203 356.17012 423.52295 7.0807716 22.233425 674 61152 0 659.63524 -352757.93 0 -352757.93 919041.19 1115.6442 507.09167 356.1699 423.52312 7.0807544 22.233427 675 61152 0 659.63509 -352757.93 0 -352757.93 919041.19 1115.6441 507.09144 356.16973 423.52323 7.0807542 22.233441 676 61152 0 659.63516 -352757.93 0 -352757.93 919041.19 1115.6446 507.09143 356.16939 423.52346 7.0808172 22.233498 677 61152 0 659.6351 -352757.93 0 -352757.93 919041.19 1115.6449 507.0913 356.16907 423.52362 7.0808792 22.233512 678 61152 0 659.63476 -352757.93 0 -352757.93 919041.19 1115.6446 507.09082 356.16887 423.52343 7.0809017 22.233449 679 61152 0 659.63462 -352757.93 0 -352757.93 919041.19 1115.6445 507.09061 356.16878 423.52324 7.0808908 22.233433 680 61152 0 659.63465 -352757.93 0 -352757.93 919041.19 1115.6446 507.09058 356.16872 423.52311 7.0808478 22.233478 681 61152 0 659.6346 -352757.93 0 -352757.93 919041.19 1115.6447 507.09046 356.16865 423.52298 7.080819 22.233504 682 61152 0 659.63435 -352757.93 0 -352757.93 919041.19 1115.6444 507.09015 356.16849 423.5229 7.0808505 22.23345 683 61152 0 659.63435 -352757.93 0 -352757.93 919041.19 1115.6444 507.09015 356.16849 423.5229 7.0808505 22.23345 Loop time of 455.312 on 2 procs for 683 steps with 61152 atoms 99.7% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -352748.827191586 -352757.927820556 -352757.927820556 Force two-norm initial, final = 9.0930745 0.00070582642 Force max component initial, final = 0.65195695 5.49606e-05 Final line search alpha, max atom move = 0.015625 8.5875937e-07 Iterations, force evaluations = 683 3010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 441.71 | 441.9 | 442.09 | 0.9 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 11.615 | 11.796 | 11.977 | 5.3 | 2.59 Output | 0.24977 | 0.25961 | 0.26944 | 1.9 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.357 | | | 0.30 Nlocal: 30576 ave 30576 max 30576 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 19832 ave 19832 max 19832 min Histogram: 2 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 2.38389e+06 ave 2.38389e+06 max 2.38389e+06 min Histogram: 2 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4767784 Ave neighs/atom = 77.966117 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 = 39 59 12 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 : 683 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) = 26.36 | 26.36 | 26.36 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 683 61152 0 659.63435 -352757.93 0 -352757.93 919041.19 1115.6444 507.09015 356.16849 423.5229 7.0808505 22.23345 684 61152 0 147.79379 -352757.99 0 -352757.99 919204.21 547.32098 16.628418 -120.56803 421.20159 -4.5020017 5.4230599 685 61152 0 -86.023902 -352758.02 0 -352758.02 919278.67 213.86779 -179.90252 -292.03698 415.30527 6.6239952 0.040609703 686 61152 0 147.99301 -352758.06 0 -352758.06 919203.87 305.5796 105.84732 32.552112 398.7308 -24.608522 -7.1415212 687 61152 0 -117.54784 -352758.08 0 -352758.08 919288.47 -51.12218 -129.02499 -172.49634 375.23706 61.61689 21.6667 688 61152 0 -140.83859 -352758.09 0 -352758.09 919295.8 -145.78004 -129.13593 -147.5998 346.99803 -21.36546 -9.2318419 689 61152 0 159.89811 -352758.1 0 -352758.1 919199.81 131.08136 176.69717 171.91581 312.28262 26.306473 10.656835 690 61152 0 195.45181 -352758.11 0 -352758.11 919188.41 157.17591 212.40875 216.77078 275.3389 8.3468217 4.9993954 691 61152 0 30.706284 -352758.12 0 -352758.12 919240.93 -1.3818493 44.994677 48.506025 264.72118 -5.6234154 -1.369514 692 61152 0 -122.18117 -352758.13 0 -352758.13 919289.65 -120.54072 -120.7778 -125.225 221.23891 42.341724 13.763482 693 61152 0 -78.752585 -352758.14 0 -352758.14 919275.75 -48.878633 -87.659596 -99.719527 178.8549 -17.678823 -7.9462808 694 61152 0 8.5995504 -352758.14 0 -352758.14 919247.88 37.30756 0.2716065 -11.780515 169.36261 8.3687602 2.8278304 695 61152 0 40.456282 -352758.14 0 -352758.14 919237.66 46.723697 41.445826 33.199324 133.89807 -52.742445 -17.187564 696 61152 0 28.183074 -352758.15 0 -352758.15 919241.52 13.521321 37.321123 33.706778 98.015039 -15.468265 -3.243817 697 61152 0 8.0840002 -352758.15 0 -352758.15 919247.93 -4.5517701 16.044048 12.759723 95.67213 3.4103045 2.3152382 698 61152 0 -58.09657 -352758.15 0 -352758.15 919269.02 -52.114503 -60.092338 -62.082869 74.055811 -21.159867 -12.680444 699 61152 0 -54.328454 -352758.15 0 -352758.15 919267.79 -17.045453 -73.125745 -72.814165 31.436264 13.15854 -2.8048663 700 61152 0 3.5188983 -352758.15 0 -352758.15 919249.33 41.746713 -15.510515 -15.679503 21.657761 -1.8900846 -2.6972313 701 61152 0 8.6930805 -352758.15 0 -352758.15 919247.66 11.886182 9.0167707 5.1762885 18.034163 12.004747 13.422173 702 61152 0 5.2447416 -352758.15 0 -352758.15 919248.75 0.55122798 9.8105655 5.3724313 17.022017 3.404013 9.0417338 703 61152 0 0.3715011 -352758.15 0 -352758.15 919250.3 -3.4583489 4.1746784 0.39817374 16.517 -3.1106673 1.08005 704 61152 0 -1.402872 -352758.15 0 -352758.15 919250.87 -4.2924359 1.5181035 -1.4342836 15.838618 -0.085304164 -1.0877342 705 61152 0 5.1379775 -352758.15 0 -352758.15 919248.78 5.3174284 5.2955596 4.8009444 13.112555 2.0024762 3.0600104 706 61152 0 1.5202875 -352758.15 0 -352758.15 919249.93 4.0798213 -0.41166282 0.89270396 10.476271 -2.7084404 0.88537494 707 61152 0 -3.8686042 -352758.15 0 -352758.15 919251.65 -0.099856507 -6.8675117 -4.6384445 7.9481266 0.98647668 -0.55225999 708 61152 0 3.8458352 -352758.15 0 -352758.15 919249.19 7.122437 1.4172573 2.9978113 3.1615033 0.22444454 -2.2918831 709 61152 0 -0.43476215 -352758.15 0 -352758.15 919250.55 1.5388279 -1.7153932 -1.1277212 0.84892331 -0.22855275 0.5927848 710 61152 0 -0.23307693 -352758.15 0 -352758.15 919250.48 0.58501506 -0.64890322 -0.63534262 0.37043368 0.46878974 0.13579536 711 61152 0 -0.061416761 -352758.15 0 -352758.15 919250.43 0.5439796 -0.33154448 -0.39668541 0.32001666 0.032998881 -0.086637112 712 61152 0 0.12958789 -352758.15 0 -352758.15 919250.37 0.43253242 0.0096043954 -0.053373155 0.32853105 -0.099884389 0.099873673 713 61152 0 0.029692224 -352758.15 0 -352758.15 919250.4 0.21260855 -0.033875086 -0.08965679 0.32719718 0.039403892 0.086512746 714 61152 0 -0.026363511 -352758.15 0 -352758.15 919250.42 0.10003391 -0.065569499 -0.11355494 0.31968601 -0.04358971 -0.029176376 715 61152 0 -0.013346641 -352758.15 0 -352758.15 919250.41 0.012972606 -0.012599719 -0.040412809 0.29561177 0.070810893 -0.041799822 716 61152 0 0.038514474 -352758.15 0 -352758.15 919250.4 -0.082032844 0.095842153 0.10173411 0.24016887 -0.048821323 -0.03207772 717 61152 0 0.038514474 -352758.15 0 -352758.15 919250.4 -0.082032844 0.095842153 0.10173411 0.24016887 -0.048821323 -0.03207772 Loop time of 22.8192 on 2 procs for 34 steps with 61152 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 = -352757.927820554 -352758.153244041 -352758.153244041 Force two-norm initial, final = 750.61453 0.20666454 Force max component initial, final = 639.95643 0.13726515 Final line search alpha, max atom move = 2.2876128e-07 3.1400952e-08 Iterations, force evaluations = 34 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.223 | 22.266 | 22.308 | 0.9 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13336 | 0.1753 | 0.21724 | 10.0 | 0.77 Output | 0.010271 | 0.010744 | 0.011217 | 0.5 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3674 | | | 1.61 Nlocal: 30576 ave 30576 max 30576 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 19837 ave 19841 max 19833 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: 2.38414e+06 ave 2.38414e+06 max 2.38414e+06 min Histogram: 2 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4768288 Ave neighs/atom = 77.974359 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:07:59