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 (182.44704 271.59117 55.43671) with tilt (0 -0.42189488 0) 1 by 2 by 1 MPI processor grid reading atoms ... 182400 atoms reading velocities ... 182400 velocities read_data CPU = 0.699 seconds Changing box ... triclinic box = (0 0 0) to (182.44704 271.59117 55.43671) with tilt (0 -0.42189488 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_102190350384_005#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, bins = 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) = 87.78 | 87.78 | 87.78 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 182400 0 637.88357 -1052330.4 0 -1052330.4 2746944.8 757.05416 524.27194 632.32461 143.50529 -3.0927235 -2.2012849 1 182400 0 626.65469 -1052332.1 0 -1052332.1 2746944.8 748.93271 513.89501 617.13636 144.63017 -3.2750123 -2.2806619 2 182400 0 626.51321 -1052332.9 0 -1052332.9 2746944.8 748.28273 512.7864 618.47052 145.2162 -3.5235509 -2.2746136 3 182400 0 632.52712 -1052333.9 0 -1052333.9 2746944.8 753.24392 516.79809 627.53936 145.76716 -3.813343 -2.0713832 4 182400 0 635.18481 -1052334.4 0 -1052334.4 2746944.8 758.16965 518.50417 628.88062 146.9879 -4.2284486 -1.9694567 5 182400 0 639.43078 -1052335.2 0 -1052335.2 2746944.8 764.95567 519.89844 633.43822 148.89832 -4.8980567 -1.7393816 6 182400 0 638.36469 -1052335.8 0 -1052335.8 2746944.8 765.21789 516.68767 633.18853 149.42171 -5.2481481 -1.5536774 7 182400 0 636.41946 -1052336 0 -1052336 2746944.8 766.24909 513.00226 630.00704 150.21115 -5.5903948 -1.3586425 8 182400 0 636.21075 -1052336.4 0 -1052336.4 2746944.8 767.73581 511.5675 629.32896 150.48941 -5.7523231 -1.2730386 9 182400 0 637.03259 -1052336.5 0 -1052336.5 2746944.8 769.1845 511.12012 630.79315 150.35272 -5.8793159 -1.2077307 10 182400 0 635.17938 -1052336.8 0 -1052336.8 2746944.8 771.15125 505.49274 628.89414 149.8494 -6.0855259 -0.98691516 11 182400 0 630.96643 -1052337.3 0 -1052337.3 2746944.8 776.27578 492.72122 623.90228 149.28342 -6.4989738 -0.59008383 12 182400 0 630.61095 -1052337.7 0 -1052337.7 2746944.8 779.80428 488.40193 623.62664 148.99191 -6.5748642 -0.30990708 13 182400 0 630.2126 -1052337.9 0 -1052337.9 2746944.8 783.42969 484.5782 622.62992 149.15617 -6.5511209 0.041507616 14 182400 0 629.79978 -1052338.2 0 -1052338.2 2746944.8 784.95707 482.50804 621.93423 149.20077 -6.3924551 0.29574248 15 182400 0 631.0358 -1052338.3 0 -1052338.3 2746944.8 788.07985 481.83118 623.19636 149.00259 -6.1136916 0.76029348 16 182400 0 632.68807 -1052338.5 0 -1052338.5 2746944.8 794.19556 479.79778 624.07087 149.03762 -5.4672675 1.7662759 17 182400 0 632.99116 -1052338.7 0 -1052338.7 2746944.8 796.73554 478.00739 624.23055 149.03786 -5.0620887 2.3016206 18 182400 0 632.5861 -1052338.9 0 -1052338.9 2746944.8 797.62579 476.09562 624.03688 148.96811 -4.7379583 2.6904562 19 182400 0 630.12949 -1052339.1 0 -1052339.1 2746944.8 800.92666 469.19066 620.27116 149.51111 -3.4712413 3.8613046 20 182400 0 627.08421 -1052339.6 0 -1052339.6 2746944.8 817.58877 449.54703 614.11682 153.0249 0.75002804 8.6237491 21 182400 0 628.00171 -1052340 0 -1052340 2746944.8 826.37616 443.93315 613.69581 155.83322 1.6836477 10.387816 22 182400 0 627.80554 -1052340.3 0 -1052340.3 2746944.8 827.15391 442.99753 613.26518 155.5462 1.501484 10.083214 23 182400 0 628.87726 -1052340.5 0 -1052340.5 2746944.8 829.16505 442.58493 614.88182 155.14513 1.4256751 9.7117867 24 182400 0 629.39586 -1052340.6 0 -1052340.6 2746944.8 832.64187 441.20341 614.34229 155.60712 1.4707104 9.1399946 25 182400 0 629.99831 -1052340.7 0 -1052340.7 2746944.8 834.96979 440.24297 614.78218 155.87736 1.4891291 8.8283705 26 182400 0 630.36141 -1052340.8 0 -1052340.8 2746944.8 836.90657 438.90311 615.27455 156.06672 1.5197333 8.6857233 27 182400 0 630.25187 -1052340.9 0 -1052340.9 2746944.8 839.54342 436.67025 614.54195 156.67213 1.6631157 8.6087332 28 182400 0 629.84096 -1052340.9 0 -1052340.9 2746944.8 840.10394 435.71119 613.70774 156.84138 1.7340753 8.6288791 29 182400 0 629.77115 -1052341 0 -1052341 2746944.8 841.74931 434.14462 613.41952 157.10991 1.8299976 8.6437086 30 182400 0 629.61381 -1052341.1 0 -1052341.1 2746944.8 845.1942 431.04478 612.60246 157.96111 2.0411739 8.6639477 31 182400 0 629.74761 -1052341.3 0 -1052341.3 2746944.8 855.17216 423.61761 610.45307 161.05744 2.4494368 8.5412592 32 182400 0 630.50235 -1052341.4 0 -1052341.4 2746944.8 862.93085 418.66364 609.91255 163.51225 2.6905006 8.3833097 33 182400 0 630.95433 -1052341.5 0 -1052341.5 2746944.8 864.41806 417.78833 610.65659 163.68122 2.7573487 8.3592868 34 182400 0 631.10691 -1052341.6 0 -1052341.6 2746944.8 865.01711 417.53082 610.77282 163.48123 2.7653907 8.345747 35 182400 0 631.27736 -1052341.6 0 -1052341.6 2746944.8 865.60743 417.23417 610.99048 163.33538 2.7941695 8.3192469 36 182400 0 631.52445 -1052341.7 0 -1052341.7 2746944.8 867.14383 416.53866 610.89087 163.33428 2.779332 8.2464786 37 182400 0 632.13229 -1052341.7 0 -1052341.7 2746944.8 869.29691 415.66539 611.43458 163.38409 2.7731025 8.1606778 38 182400 0 632.14678 -1052341.7 0 -1052341.7 2746944.8 869.70306 415.28076 611.45651 163.49678 2.7916956 8.1660701 39 182400 0 631.97702 -1052341.8 0 -1052341.8 2746944.8 870.72018 414.3256 610.88527 163.941 2.830609 8.1674219 40 182400 0 631.9793 -1052341.8 0 -1052341.8 2746944.8 872.68554 412.71034 610.54201 164.59285 2.891077 8.1677942 41 182400 0 632.14839 -1052341.8 0 -1052341.8 2746944.8 873.60779 411.97133 610.86605 164.58232 2.918363 8.1802349 42 182400 0 632.18402 -1052341.9 0 -1052341.9 2746944.8 875.05023 410.80536 610.69647 164.74933 2.9426264 8.152708 43 182400 0 632.11071 -1052341.9 0 -1052341.9 2746944.8 875.24405 410.63436 610.45373 164.87097 2.9383553 8.1381372 44 182400 0 632.50451 -1052341.9 0 -1052341.9 2746944.8 876.96711 409.77098 610.77545 165.25258 2.9670331 8.1143865 45 182400 0 632.87021 -1052342 0 -1052342 2746944.8 879.88517 408.11625 610.60921 165.95782 2.9613627 8.0657747 46 182400 0 635.02374 -1052342.1 0 -1052342.1 2746944.8 892.74791 400.67667 611.64663 168.51591 3.0179337 7.7183182 47 182400 0 636.55665 -1052342.2 0 -1052342.2 2746944.8 903.24505 394.4732 611.95172 171.24251 3.0741981 7.4209746 48 182400 0 636.23571 -1052342.4 0 -1052342.4 2746944.8 907.77616 390.49904 610.43194 172.7692 3.3020744 7.473395 49 182400 0 636.23629 -1052342.5 0 -1052342.5 2746944.8 910.3022 388.20162 610.20506 173.42889 3.4121144 7.4878331 50 182400 0 636.32578 -1052342.5 0 -1052342.5 2746944.8 912.99559 386.13356 609.84819 174.26282 3.4554481 7.477992 51 182400 0 636.19211 -1052342.6 0 -1052342.6 2746944.8 913.12168 385.85193 609.60271 174.35021 3.4400382 7.475716 52 182400 0 636.17175 -1052342.6 0 -1052342.6 2746944.8 913.36575 385.3778 609.7717 174.14852 3.4589781 7.4599291 53 182400 0 636.16511 -1052342.6 0 -1052342.6 2746944.8 913.76216 385.03114 609.70203 174.15001 3.4651263 7.4479797 54 182400 0 636.41956 -1052342.6 0 -1052342.6 2746944.8 914.83025 384.52415 609.90427 174.23472 3.4625532 7.4323954 55 182400 0 636.40263 -1052342.6 0 -1052342.6 2746944.8 915.15306 384.18833 609.86651 174.28827 3.4612572 7.4286534 56 182400 0 636.28604 -1052342.6 0 -1052342.6 2746944.8 915.68963 383.63176 609.53674 174.46698 3.4775677 7.4353143 57 182400 0 636.40851 -1052342.7 0 -1052342.7 2746944.8 916.83668 382.77819 609.61064 174.58958 3.4798836 7.4233483 58 182400 0 636.63856 -1052342.7 0 -1052342.7 2746944.8 918.87075 381.42868 609.61624 174.94291 3.4403671 7.3889839 59 182400 0 636.61195 -1052342.7 0 -1052342.7 2746944.8 919.64187 380.80142 609.39255 175.15537 3.4231738 7.3692998 60 182400 0 636.47424 -1052342.7 0 -1052342.7 2746944.8 919.7741 380.38776 609.26086 175.15048 3.4959031 7.3826982 61 182400 0 636.58675 -1052342.7 0 -1052342.7 2746944.8 920.00067 380.33564 609.42394 175.15346 3.5046864 7.369402 62 182400 0 636.73694 -1052342.7 0 -1052342.7 2746944.8 920.47449 380.09831 609.63802 175.21396 3.4997624 7.3550949 63 182400 0 636.72912 -1052342.8 0 -1052342.8 2746944.8 921.18385 379.43187 609.57163 175.44455 3.497932 7.3225991 64 182400 0 636.811 -1052342.8 0 -1052342.8 2746944.8 922.85561 378.05393 609.52345 175.93072 3.4850836 7.2764852 65 182400 0 637.32631 -1052342.8 0 -1052342.8 2746944.8 928.24994 374.32377 609.40522 177.40239 3.5395691 7.1980529 66 182400 0 638.92684 -1052342.9 0 -1052342.9 2746944.8 941.83662 365.23225 609.71165 181.23195 3.5620454 6.8962334 67 182400 0 638.99927 -1052343.1 0 -1052343.1 2746944.8 947.34571 360.3373 609.31479 183.0557 3.5580802 6.7793449 68 182400 0 638.33749 -1052343.2 0 -1052343.2 2746944.8 946.93638 359.64527 608.43082 182.92147 3.6225879 6.8072769 69 182400 0 638.41509 -1052343.2 0 -1052343.2 2746944.8 947.08953 359.47192 608.68382 182.68008 3.6454429 6.8175348 70 182400 0 638.43762 -1052343.2 0 -1052343.2 2746944.8 947.31931 359.3213 608.67226 182.55834 3.6524317 6.8165655 71 182400 0 638.46023 -1052343.2 0 -1052343.2 2746944.8 947.69268 359.02966 608.65836 182.37462 3.6723848 6.8110042 72 182400 0 638.51642 -1052343.2 0 -1052343.2 2746944.8 948.27112 358.66259 608.61554 182.17073 3.6683764 6.7958764 73 182400 0 638.6592 -1052343.2 0 -1052343.2 2746944.8 948.71368 358.49338 608.77055 182.10431 3.6673959 6.7893953 74 182400 0 638.7289 -1052343.2 0 -1052343.2 2746944.8 949.02034 358.319 608.84737 182.04649 3.6634762 6.7818055 75 182400 0 638.65403 -1052343.2 0 -1052343.2 2746944.8 948.98136 358.23224 608.74848 182.0392 3.6637573 6.7812338 76 182400 0 638.59558 -1052343.2 0 -1052343.2 2746944.8 948.99356 358.15895 608.63423 182.05405 3.6652414 6.7793081 77 182400 0 638.63412 -1052343.2 0 -1052343.2 2746944.8 949.17914 358.04617 608.67705 182.04159 3.6712872 6.7734222 78 182400 0 638.74642 -1052343.2 0 -1052343.2 2746944.8 950.09934 357.46404 608.67588 182.05706 3.6901251 6.7344328 79 182400 0 638.98407 -1052343.3 0 -1052343.3 2746944.8 952.09487 356.10392 608.75342 182.04876 3.7145575 6.643477 80 182400 0 639.14258 -1052343.3 0 -1052343.3 2746944.8 954.02923 354.55885 608.83967 181.97855 3.7488553 6.5563908 81 182400 0 639.29323 -1052343.3 0 -1052343.3 2746944.8 956.79468 352.38001 608.705 182.04131 3.7887998 6.3980176 82 182400 0 639.28006 -1052343.3 0 -1052343.3 2746944.8 957.93078 351.41923 608.49018 182.16079 3.7999292 6.3344717 83 182400 0 639.36089 -1052343.3 0 -1052343.3 2746944.8 957.96147 351.48836 608.63284 182.22295 3.7944031 6.3295399 84 182400 0 638.97057 -1052343.4 0 -1052343.4 2746944.8 957.18412 351.59808 608.12951 182.55498 3.7997882 6.3324444 85 182400 0 638.78535 -1052343.4 0 -1052343.4 2746944.8 956.63563 351.78941 607.93101 182.8364 3.7983485 6.3311127 86 182400 0 638.87444 -1052343.4 0 -1052343.4 2746944.8 956.53719 351.92491 608.16122 182.87467 3.7977819 6.3309978 87 182400 0 638.78244 -1052343.4 0 -1052343.4 2746944.8 956.26109 351.96398 608.12225 182.94163 3.80389 6.33343 88 182400 0 638.76484 -1052343.4 0 -1052343.4 2746944.8 956.14262 351.99924 608.15266 182.98304 3.80817 6.3331346 89 182400 0 638.76091 -1052343.4 0 -1052343.4 2746944.8 956.01592 352.07074 608.19609 183.08498 3.804322 6.3349447 90 182400 0 638.62811 -1052343.4 0 -1052343.4 2746944.8 955.71518 352.08647 608.08268 183.274 3.7995511 6.3312484 91 182400 0 638.45434 -1052343.4 0 -1052343.4 2746944.8 955.37187 352.02553 607.96563 183.45045 3.7931799 6.3332683 92 182400 0 638.35964 -1052343.4 0 -1052343.4 2746944.8 955.19188 351.96642 607.92063 183.65737 3.7780212 6.3288707 93 182400 0 638.26557 -1052343.4 0 -1052343.4 2746944.8 955.03377 351.85936 607.90357 183.86814 3.7687715 6.3277918 94 182400 0 638.17034 -1052343.4 0 -1052343.4 2746944.8 955.00375 351.71359 607.79369 183.88869 3.7721216 6.3262354 95 182400 0 638.11562 -1052343.4 0 -1052343.4 2746944.8 955.12924 351.56969 607.64794 183.89096 3.7672276 6.3168472 96 182400 0 638.20379 -1052343.4 0 -1052343.4 2746944.8 955.359 351.49511 607.75726 183.83362 3.7626394 6.3139144 97 182400 0 638.25523 -1052343.5 0 -1052343.5 2746944.8 955.6309 351.27138 607.8634 183.67046 3.7690665 6.3015737 98 182400 0 638.28374 -1052343.5 0 -1052343.5 2746944.8 956.09506 350.88515 607.871 183.44142 3.7639845 6.2779524 99 182400 0 638.27314 -1052343.5 0 -1052343.5 2746944.8 956.20521 350.80634 607.80787 183.43199 3.7608233 6.2737845 100 182400 0 638.2646 -1052343.5 0 -1052343.5 2746944.8 956.29915 350.73285 607.76179 183.43067 3.7670657 6.2687097 101 182400 0 638.26444 -1052343.5 0 -1052343.5 2746944.8 956.29945 350.73248 607.76139 183.43067 3.7670654 6.2686847 102 182400 0 638.24543 -1052343.5 0 -1052343.5 2746944.8 956.30009 350.70626 607.72995 183.42859 3.7664264 6.2653858 103 182400 0 638.23587 -1052343.5 0 -1052343.5 2746944.8 956.3664 350.61602 607.7252 183.40071 3.7698159 6.259992 104 182400 0 638.22226 -1052343.5 0 -1052343.5 2746944.8 956.48871 350.48458 607.6935 183.36943 3.7692761 6.2498916 105 182400 0 638.19564 -1052343.5 0 -1052343.5 2746944.8 957.27589 349.73025 607.58078 183.17537 3.7876091 6.1942669 106 182400 0 638.11582 -1052343.5 0 -1052343.5 2746944.8 958.53504 348.52094 607.29147 182.9071 3.8018326 6.0936591 107 182400 0 638.15544 -1052343.5 0 -1052343.5 2746944.8 960.96829 346.44579 607.05224 182.39773 3.8399712 5.8934462 108 182400 0 638.24404 -1052343.5 0 -1052343.5 2746944.8 961.84981 345.77229 607.11003 182.24098 3.8492938 5.821849 109 182400 0 638.22765 -1052343.5 0 -1052343.5 2746944.8 961.96152 345.60485 607.11658 182.34413 3.8390737 5.7704447 110 182400 0 638.26973 -1052343.6 0 -1052343.6 2746944.8 961.99898 345.52858 607.28163 182.48499 3.8522949 5.7153165 111 182400 0 638.20791 -1052343.6 0 -1052343.6 2746944.8 961.81004 345.57241 607.24129 182.76184 3.8629156 5.6900971 112 182400 0 637.89304 -1052343.6 0 -1052343.6 2746944.8 961.05658 345.71853 606.90402 183.3497 3.8759502 5.6576601 113 182400 0 637.78862 -1052343.6 0 -1052343.6 2746944.8 960.75225 345.74753 606.86608 183.48477 3.8768448 5.6458417 114 182400 0 637.73972 -1052343.6 0 -1052343.6 2746944.8 960.64188 345.72297 606.85431 183.51214 3.8737677 5.6545526 115 182400 0 637.68112 -1052343.6 0 -1052343.6 2746944.8 960.54349 345.65849 606.84139 183.51651 3.8772434 5.6636791 116 182400 0 637.56384 -1052343.6 0 -1052343.6 2746944.8 960.38938 345.56402 606.73812 183.56385 3.8719833 5.6789792 117 182400 0 637.55729 -1052343.6 0 -1052343.6 2746944.8 960.39228 345.56741 606.71217 183.57449 3.8709903 5.6776865 118 182400 0 637.58815 -1052343.6 0 -1052343.6 2746944.8 960.46144 345.56566 606.73734 183.56422 3.8748348 5.6727602 119 182400 0 637.59336 -1052343.6 0 -1052343.6 2746944.8 960.49185 345.55663 606.7316 183.55999 3.873094 5.6740299 120 182400 0 637.58084 -1052343.6 0 -1052343.6 2746944.8 960.48781 345.53421 606.72051 183.5438 3.8687387 5.6758697 121 182400 0 637.58511 -1052343.7 0 -1052343.7 2746944.8 960.50871 345.50429 606.74232 183.51549 3.8700744 5.6769998 122 182400 0 637.58147 -1052343.7 0 -1052343.7 2746944.8 960.65284 345.3428 606.74878 183.39762 3.8639787 5.6699737 123 182400 0 637.62439 -1052343.7 0 -1052343.7 2746944.8 961.47091 344.60138 606.80089 182.85984 3.836988 5.6423902 124 182400 0 637.64887 -1052343.7 0 -1052343.7 2746944.8 962.31488 343.88249 606.74925 182.44594 3.7985362 5.6317415 125 182400 0 637.54127 -1052343.7 0 -1052343.7 2746944.8 962.62081 343.51344 606.48955 182.32308 3.7793954 5.6109506 126 182400 0 637.16207 -1052343.7 0 -1052343.7 2746944.8 962.66467 342.61963 606.20192 182.10805 3.7703781 5.569206 127 182400 0 636.7347 -1052343.8 0 -1052343.8 2746944.8 962.42178 342.04437 605.73796 182.10441 3.7651477 5.5308359 128 182400 0 636.49754 -1052343.8 0 -1052343.8 2746944.8 962.16245 341.78989 605.54028 182.11838 3.7842567 5.4983092 129 182400 0 636.32826 -1052343.8 0 -1052343.8 2746944.8 961.96433 341.63944 605.38101 182.16819 3.8015428 5.4646941 130 182400 0 636.29526 -1052343.8 0 -1052343.8 2746944.8 961.88243 341.63375 605.3696 182.28945 3.7842285 5.4237457 131 182400 0 636.32987 -1052343.8 0 -1052343.8 2746944.8 961.87499 341.64694 605.46769 182.31235 3.7918358 5.3997473 132 182400 0 636.31715 -1052343.8 0 -1052343.8 2746944.8 961.85149 341.61873 605.48124 182.28677 3.7980568 5.4016591 133 182400 0 636.22043 -1052343.8 0 -1052343.8 2746944.8 961.79659 341.54984 605.31486 182.31191 3.8098925 5.3893438 134 182400 0 636.19943 -1052343.8 0 -1052343.8 2746944.8 961.80529 341.53128 605.2617 182.349 3.8213348 5.3673469 135 182400 0 636.24545 -1052343.9 0 -1052343.9 2746944.8 961.83765 341.56379 605.33491 182.34977 3.824065 5.3618658 136 182400 0 636.2806 -1052343.9 0 -1052343.9 2746944.8 961.86295 341.59236 605.3865 182.36112 3.8250533 5.3515864 137 182400 0 636.2944 -1052343.9 0 -1052343.9 2746944.8 961.86214 341.60149 605.41956 182.37691 3.8408955 5.3215253 138 182400 0 636.28883 -1052343.9 0 -1052343.9 2746944.8 961.8576 341.61643 605.39244 182.44068 3.861052 5.2698082 139 182400 0 636.25214 -1052343.9 0 -1052343.9 2746944.8 961.86181 341.57441 605.3202 182.46606 3.8627527 5.2596593 140 182400 0 636.22259 -1052343.9 0 -1052343.9 2746944.8 961.8846 341.50387 605.27931 182.46452 3.8710572 5.2517253 141 182400 0 636.21746 -1052343.9 0 -1052343.9 2746944.8 961.88726 341.49026 605.27486 182.4638 3.8722752 5.2480439 142 182400 0 636.21207 -1052343.9 0 -1052343.9 2746944.8 961.88955 341.48294 605.26372 182.46163 3.8723087 5.2431852 143 182400 0 636.23045 -1052343.9 0 -1052343.9 2746944.8 961.94548 341.453 605.29288 182.44434 3.8800199 5.2269231 144 182400 0 636.25463 -1052343.9 0 -1052343.9 2746944.8 962.0862 341.37587 605.30183 182.41478 3.8915037 5.1819794 145 182400 0 636.24562 -1052343.9 0 -1052343.9 2746944.8 962.16083 341.32457 605.25146 182.40755 3.896117 5.1537776 146 182400 0 636.22313 -1052343.9 0 -1052343.9 2746944.8 962.15407 341.2929 605.22243 182.4068 3.9036941 5.1495558 147 182400 0 636.20814 -1052343.9 0 -1052343.9 2746944.8 962.15039 341.26345 605.21059 182.39546 3.9049095 5.1478825 148 182400 0 636.20008 -1052343.9 0 -1052343.9 2746944.8 962.14736 341.25869 605.19418 182.39822 3.9034119 5.1464519 149 182400 0 636.18703 -1052343.9 0 -1052343.9 2746944.8 962.13104 341.25287 605.17717 182.3987 3.9078456 5.1385092 150 182400 0 636.17761 -1052343.9 0 -1052343.9 2746944.8 962.11081 341.24801 605.17402 182.38743 3.9088845 5.1273728 151 182400 0 636.18086 -1052343.9 0 -1052343.9 2746944.8 962.11909 341.24222 605.18126 182.37855 3.9093498 5.1194412 152 182400 0 636.16279 -1052343.9 0 -1052343.9 2746944.8 962.11343 341.22737 605.14757 182.38438 3.9113684 5.1145723 153 182400 0 636.1598 -1052343.9 0 -1052343.9 2746944.8 962.11759 341.20982 605.15198 182.3735 3.9143922 5.1122151 154 182400 0 636.11521 -1052343.9 0 -1052343.9 2746944.8 962.11472 341.15596 605.07494 182.3595 3.9168402 5.1046788 155 182400 0 636.03726 -1052343.9 0 -1052343.9 2746944.8 962.13611 340.99872 604.97696 182.2594 3.935229 5.0450721 156 182400 0 635.7863 -1052343.9 0 -1052343.9 2746944.8 962.07401 340.58967 604.69523 181.89033 3.9747213 4.8315699 157 182400 0 635.2933 -1052344 0 -1052344 2746944.8 961.87528 339.87846 604.12615 181.22106 4.0489319 4.4579356 158 182400 0 634.60453 -1052344 0 -1052344 2746944.8 961.64222 338.91634 603.25503 179.85308 4.1387224 3.7652211 159 182400 0 633.61978 -1052344.1 0 -1052344.1 2746944.8 961.41783 337.69625 601.74527 177.60271 4.2854242 2.6967059 160 182400 0 633.061 -1052344.2 0 -1052344.2 2746944.8 961.08058 337.10347 600.99896 176.97797 4.3203474 2.4418524 161 182400 0 632.82576 -1052344.2 0 -1052344.2 2746944.8 960.84829 336.85934 600.76965 176.78381 4.3396661 2.4267886 162 182400 0 632.60498 -1052344.2 0 -1052344.2 2746944.8 960.60037 336.66755 600.54702 176.64801 4.3539697 2.4457391 163 182400 0 632.419 -1052344.2 0 -1052344.2 2746944.8 960.29876 336.60437 600.35388 176.5248 4.3542767 2.5115467 164 182400 0 632.34641 -1052344.2 0 -1052344.2 2746944.8 960.11576 336.58131 600.34215 176.4176 4.3541454 2.5645613 165 182400 0 632.23805 -1052344.2 0 -1052344.2 2746944.8 959.84483 336.61053 600.25878 176.28894 4.3344151 2.6612466 166 182400 0 632.00531 -1052344.2 0 -1052344.2 2746944.8 959.31492 336.6053 600.0957 176.00672 4.2989931 2.8401554 167 182400 0 631.67905 -1052344.3 0 -1052344.3 2746944.8 958.56052 336.63139 599.84525 175.58438 4.2157087 3.1060314 168 182400 0 631.28776 -1052344.3 0 -1052344.3 2746944.8 957.43263 336.75251 599.67815 174.76724 4.0897593 3.5401019 169 182400 0 631.21932 -1052344.3 0 -1052344.3 2746944.8 957.23571 336.79564 599.62659 174.61726 4.0636784 3.6233281 170 182400 0 631.22359 -1052344.3 0 -1052344.3 2746944.8 957.28081 336.79952 599.59046 174.6321 4.056628 3.604209 171 182400 0 631.2606 -1052344.3 0 -1052344.3 2746944.8 957.33401 336.81147 599.63632 174.63598 4.0540393 3.5927863 172 182400 0 631.27847 -1052344.3 0 -1052344.3 2746944.8 957.35351 336.8104 599.67149 174.6355 4.0527543 3.5892918 173 182400 0 631.29126 -1052344.3 0 -1052344.3 2746944.8 957.38219 336.79558 599.69603 174.63521 4.0489642 3.582036 174 182400 0 631.27857 -1052344.3 0 -1052344.3 2746944.8 957.40587 336.75466 599.67517 174.63903 4.0403075 3.566788 175 182400 0 631.2778 -1052344.3 0 -1052344.3 2746944.8 957.40707 336.75247 599.67386 174.63846 4.0388205 3.5657894 176 182400 0 631.2826 -1052344.3 0 -1052344.3 2746944.8 957.41548 336.75886 599.67348 174.6463 4.0369277 3.56481 177 182400 0 631.30752 -1052344.3 0 -1052344.3 2746944.8 957.45056 336.76443 599.70757 174.64734 4.0357454 3.5571643 178 182400 0 631.3049 -1052344.3 0 -1052344.3 2746944.8 957.4546 336.75887 599.70121 174.64918 4.0349686 3.5539119 179 182400 0 631.29907 -1052344.3 0 -1052344.3 2746944.8 957.4522 336.75335 599.69167 174.64982 4.035124 3.5525277 180 182400 0 631.29863 -1052344.3 0 -1052344.3 2746944.8 957.4524 336.75248 599.69102 174.64989 4.0351391 3.5522145 181 182400 0 631.29861 -1052344.3 0 -1052344.3 2746944.8 957.45242 336.75242 599.69098 174.64989 4.03514 3.5521951 182 182400 0 631.2986 -1052344.3 0 -1052344.3 2746944.8 957.45243 336.7524 599.69096 174.6499 4.0351405 3.5521854 183 182400 0 631.2986 -1052344.3 0 -1052344.3 2746944.8 957.45243 336.7524 599.69096 174.6499 4.0351405 3.5521854 Loop time of 129.02 on 2 procs for 183 steps with 182400 atoms 98.7% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1052330.40832186 -1052344.28076665 -1052344.28076665 Force two-norm initial, final = 5.9930113 0.029040322 Force max component initial, final = 0.43528856 0.00026641762 Final line search alpha, max atom move = 7.6293945e-06 2.0326051e-09 Iterations, force evaluations = 183 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.35 | 116.51 | 116.67 | 1.5 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 11.136 | 11.296 | 11.456 | 4.8 | 8.76 Output | 0.15206 | 0.15539 | 0.15873 | 0.8 | 0.12 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.057 | | | 0.82 Nlocal: 91200 ave 91200 max 91200 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 52081 ave 52081 max 52081 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: 1.27833e+07 ave 1.27835e+07 max 1.2783e+07 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 25566560 Ave neighs/atom = 140.16754 Neighbor list builds = 0 Dangerous builds = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, bins = 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 : 183 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) = 88.28 | 88.28 | 88.28 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 183 182400 0 631.2986 -1052344.3 0 -1052344.3 2746944.8 957.45243 336.7524 599.69096 174.6499 4.0351405 3.5521854 184 182400 0 346.80507 -1052344.4 0 -1052344.4 2747216.5 649.6718 76.095527 314.64788 175.16141 0.89398052 1.3106788 185 182400 0 231.55764 -1052344.4 0 -1052344.4 2747326.4 518.41903 -23.164569 199.41846 175.29342 0.3647095 0.71557341 186 182400 0 38.598774 -1052344.4 0 -1052344.4 2747510.5 287.46459 -178.5445 6.8762311 175.26157 -0.17014233 -0.11597497 187 182400 0 -77.090852 -1052344.4 0 -1052344.4 2747621.1 53.013091 -179.29772 -104.98793 172.62529 0.88804616 -0.051148598 188 182400 0 295.04328 -1052344.5 0 -1052344.5 2747266.7 328.15345 279.29191 277.68447 158.94575 -5.6368177 -1.4754883 189 182400 0 332.0155 -1052344.5 0 -1052344.5 2747231.6 331.89021 345.76294 318.39335 153.37535 -5.1044145 -1.0256539 190 182400 0 321.74673 -1052344.5 0 -1052344.5 2747241.4 321.18395 335.86152 308.1947 153.16071 -4.8309022 -0.93267225 191 182400 0 321.69618 -1052344.5 0 -1052344.5 2747241.5 321.1337 335.8106 308.14423 153.16008 -4.829674 -0.93229218 192 182400 0 321.69618 -1052344.5 0 -1052344.5 2747241.5 321.1337 335.8106 308.14423 153.16008 -4.829674 -0.93229218 Loop time of 11.3725 on 2 procs for 9 steps with 182400 atoms 97.2% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1052344.28076652 -1052344.4723216 -1052344.4723216 Force two-norm initial, final = 2031.5578 972.98574 Force max component initial, final = 1641.5601 575.90812 Final line search alpha, max atom move = 1.034968e-14 5.9604645e-12 Iterations, force evaluations = 9 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.112 | 10.122 | 10.131 | 0.3 | 89.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39964 | 0.40924 | 0.41884 | 1.5 | 3.60 Output | 0.0061762 | 0.0063227 | 0.0064692 | 0.2 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.835 | | | 7.34 Nlocal: 91200 ave 91200 max 91200 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 52123 ave 52124 max 52122 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: 1.27786e+07 ave 1.27786e+07 max 1.27785e+07 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 25557160 Ave neighs/atom = 140.11601 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:02:23