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 = 0.221 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_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 = 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 574.47007 457.09348 394.48035 -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 8.3696976 3 61152 0 711.09572 -352753.84 0 -352753.84 919041.19 1136.5994 576.33609 420.35166 430.54985 -21.672376 5.8021902 4 61152 0 713.83046 -352754.71 0 -352754.71 919041.19 1152.6469 577.18594 411.65851 437.53285 -13.00762 2.9417886 5 61152 0 713.50458 -352754.87 0 -352754.87 919041.19 1153.812 577.20861 409.4931 438.17485 -9.184168 3.2602295 6 61152 0 711.1747 -352755.36 0 -352755.36 919041.19 1148.8976 573.15402 411.47251 433.7812 -4.051611 8.3560612 7 61152 0 707.18863 -352755.8 0 -352755.8 919041.19 1148.2775 563.4233 409.8651 430.61014 0.35333427 18.67556 8 61152 0 704.35011 -352756.05 0 -352756.05 919041.19 1147.3315 559.71775 406.00107 429.85463 1.2755453 20.437664 9 61152 0 704.402 -352756.21 0 -352756.21 919041.19 1145.2112 560.57476 407.42003 426.76 5.2480959 18.439662 10 61152 0 703.93222 -352756.29 0 -352756.29 919041.19 1146.8634 559.63972 405.2935 427.80769 6.9933895 17.701333 11 61152 0 704.11917 -352756.4 0 -352756.4 919041.19 1149.5788 559.69179 403.08686 429.62585 5.404829 20.011793 12 61152 0 704.00998 -352756.45 0 -352756.45 919041.19 1148.7508 559.64221 403.63689 428.68293 4.9433942 20.724461 13 61152 0 703.0181 -352756.52 0 -352756.52 919041.19 1147.5126 557.53165 404.01007 426.57192 6.937445 19.808782 14 61152 0 701.70886 -352756.61 0 -352756.61 919041.19 1147.5805 555.87099 401.67508 427.02912 8.3740504 19.945757 15 61152 0 701.35597 -352756.71 0 -352756.71 919041.19 1148.1677 555.41536 400.48486 426.97067 7.4399455 21.49276 16 61152 0 701.15739 -352756.72 0 -352756.72 919041.19 1148.0465 555.18156 400.24414 427.20986 7.1226282 21.691831 17 61152 0 701.36957 -352756.74 0 -352756.74 919041.19 1147.8534 555.56439 400.69094 426.76099 6.7023309 21.848048 18 61152 0 700.6713 -352756.77 0 -352756.77 919041.19 1147.4149 555.0671 399.53189 427.83319 6.5776847 21.681645 19 61152 0 699.81585 -352756.83 0 -352756.83 919041.19 1144.5832 554.79638 400.06798 426.57986 6.6203838 20.997767 20 61152 0 698.47423 -352756.85 0 -352756.85 919041.19 1142.386 553.7114 399.32526 426.72205 6.7314207 20.424669 21 61152 0 697.76666 -352756.88 0 -352756.88 919041.19 1142.4704 552.67236 398.15727 427.67134 6.5657948 20.684432 22 61152 0 697.61158 -352756.91 0 -352756.91 919041.19 1142.0713 552.02612 398.73736 426.48043 5.8109523 21.647867 23 61152 0 697.42923 -352756.93 0 -352756.93 919041.19 1141.734 551.70936 398.84429 425.50835 6.5925021 21.5642 24 61152 0 696.90057 -352756.95 0 -352756.95 919041.19 1141.9616 551.0445 397.69557 425.99811 7.3606048 21.370244 25 61152 0 696.83039 -352756.96 0 -352756.96 919041.19 1142.2147 550.94841 397.32807 426.27083 7.1961205 21.531903 26 61152 0 697.0058 -352756.97 0 -352756.97 919041.19 1142.2319 551.08577 397.69972 425.85611 6.7556309 21.822335 27 61152 0 696.75009 -352756.98 0 -352756.98 919041.19 1142.4577 550.75736 397.03526 426.35663 6.4784417 21.987473 28 61152 0 696.43515 -352757 0 -352757 919041.19 1142.3671 550.55463 396.38369 426.5739 6.7193532 21.831643 29 61152 0 695.60748 -352757.02 0 -352757.02 919041.19 1141.4372 549.54469 395.84053 426.44723 7.2502848 21.511943 30 61152 0 694.42394 -352757.06 0 -352757.06 919041.19 1139.0656 547.79912 396.40708 424.50836 7.268587 21.444633 31 61152 0 692.04816 -352757.11 0 -352757.11 919041.19 1136.0857 545.04116 395.01768 423.79967 6.9313135 21.750557 32 61152 0 690.61372 -352757.17 0 -352757.17 919041.19 1135.6798 544.01878 392.14262 425.25412 6.8990967 22.12547 33 61152 0 689.28521 -352757.21 0 -352757.21 919041.19 1134.9019 543.00716 389.94652 425.09277 7.1982488 22.211497 34 61152 0 688.03892 -352757.26 0 -352757.26 919041.19 1133.7773 541.73076 388.60865 424.90678 7.3352579 22.149145 35 61152 0 687.82227 -352757.27 0 -352757.27 919041.19 1133.3987 541.39862 388.66953 424.76244 7.2468247 22.146203 36 61152 0 687.68167 -352757.28 0 -352757.28 919041.19 1133.0335 541.13363 388.87786 424.45382 7.2199673 22.086342 37 61152 0 687.51586 -352757.28 0 -352757.28 919041.19 1132.6757 540.95157 388.92031 424.41056 7.1930771 22.092108 38 61152 0 687.19727 -352757.29 0 -352757.29 919041.19 1132.344 540.45525 388.79255 424.46125 7.163961 22.018158 39 61152 0 687.22193 -352757.3 0 -352757.3 919041.19 1131.9676 540.48185 389.21631 424.06361 6.9662386 21.961727 40 61152 0 687.01255 -352757.31 0 -352757.31 919041.19 1132.1243 540.33748 388.57585 424.68522 6.9866156 21.91071 41 61152 0 687.22669 -352757.32 0 -352757.32 919041.19 1132.3708 540.71261 388.59669 424.60602 7.0710783 21.920664 42 61152 0 687.14464 -352757.32 0 -352757.32 919041.19 1132.5706 540.77629 388.08701 425.02994 7.1852693 21.899366 43 61152 0 686.72605 -352757.33 0 -352757.33 919041.19 1132.3006 540.27689 387.60066 425.36744 7.1755796 21.872029 44 61152 0 686.67176 -352757.34 0 -352757.34 919041.19 1131.9033 540.09724 388.01475 424.80599 7.0703042 21.88387 45 61152 0 686.59254 -352757.34 0 -352757.34 919041.19 1131.8296 539.96303 387.98495 424.74527 7.0611334 21.894496 46 61152 0 686.33944 -352757.35 0 -352757.35 919041.19 1131.6579 539.65175 387.70865 424.90889 7.0356914 21.948931 47 61152 0 686.25653 -352757.35 0 -352757.35 919041.19 1131.4214 539.4135 387.93471 424.47759 7.0185358 21.953421 48 61152 0 686.11085 -352757.36 0 -352757.36 919041.19 1131.569 539.22276 387.5408 424.70859 7.0856146 21.897184 49 61152 0 686.18434 -352757.36 0 -352757.36 919041.19 1131.9365 539.40847 387.20801 424.91523 7.1171729 21.958668 50 61152 0 685.93213 -352757.37 0 -352757.37 919041.19 1132.0269 539.08392 386.68552 425.21487 7.1862004 22.005442 51 61152 0 685.146 -352757.39 0 -352757.39 919041.19 1131.5324 537.97473 385.93087 424.96482 7.215196 22.14135 52 61152 0 684.33256 -352757.42 0 -352757.42 919041.19 1130.83 537.00026 385.16744 424.61826 7.1102681 22.250138 53 61152 0 683.23424 -352757.43 0 -352757.43 919041.19 1130.2744 535.64963 383.77865 424.87268 7.1610587 22.223971 54 61152 0 682.31907 -352757.46 0 -352757.46 919041.19 1129.6177 534.50796 382.83158 424.98057 7.2896221 22.161948 55 61152 0 682.32629 -352757.48 0 -352757.48 919041.19 1129.1905 534.7177 383.07067 424.39223 7.2205238 22.236466 56 61152 0 681.54965 -352757.5 0 -352757.5 919041.19 1128.9005 534.34949 381.39891 425.3483 7.2368012 22.207515 57 61152 0 680.68434 -352757.53 0 -352757.53 919041.19 1128.401 533.3855 380.26647 425.90266 7.2192609 21.985829 58 61152 0 680.53056 -352757.55 0 -352757.55 919041.19 1127.5941 533.1772 380.82036 425.06878 7.0297096 21.914973 59 61152 0 680.05074 -352757.56 0 -352757.56 919041.19 1127.0354 532.56472 380.55206 425.15843 7.0060981 21.934172 60 61152 0 679.93536 -352757.56 0 -352757.56 919041.19 1126.6458 532.38726 380.77298 424.8073 6.9644367 21.966766 61 61152 0 679.99649 -352757.56 0 -352757.56 919041.19 1126.7186 532.50248 380.76837 424.80268 6.9805155 21.950023 62 61152 0 679.93992 -352757.57 0 -352757.57 919041.19 1126.819 532.49495 380.50578 425.03739 7.0465316 21.929974 63 61152 0 680.06371 -352757.57 0 -352757.57 919041.19 1126.77 532.67115 380.75002 424.73126 7.0574311 21.925046 64 61152 0 679.96932 -352757.57 0 -352757.57 919041.19 1126.6881 532.66764 380.55228 424.75195 7.1133118 21.896779 65 61152 0 679.66099 -352757.57 0 -352757.57 919041.19 1126.5956 532.34999 380.03736 425.14058 7.1275412 21.907267 66 61152 0 679.52968 -352757.58 0 -352757.58 919041.19 1126.1439 532.10401 380.34115 424.61551 7.0095208 21.982037 67 61152 0 679.32028 -352757.58 0 -352757.58 919041.19 1125.9576 531.82825 380.17501 424.65497 7.0108452 21.970302 68 61152 0 679.25147 -352757.59 0 -352757.59 919041.19 1125.8669 531.84402 380.04352 424.69925 7.0331777 21.979075 69 61152 0 679.11904 -352757.59 0 -352757.59 919041.19 1125.8076 531.76251 379.78705 424.67636 7.1253498 21.966758 70 61152 0 678.81523 -352757.6 0 -352757.6 919041.19 1125.6879 531.33823 379.41961 424.69503 7.1741101 21.949536 71 61152 0 678.64862 -352757.6 0 -352757.6 919041.19 1125.4803 531.12376 379.34179 424.51662 7.1395603 21.998535 72 61152 0 678.50834 -352757.61 0 -352757.61 919041.19 1125.2278 531.00145 379.29583 424.42533 7.0975353 22.052545 73 61152 0 678.45844 -352757.61 0 -352757.61 919041.19 1125.2155 530.94799 379.21183 424.48326 7.1105283 22.037937 74 61152 0 678.42205 -352757.61 0 -352757.61 919041.19 1125.1769 530.92689 379.16239 424.49642 7.1079777 22.027656 75 61152 0 678.32925 -352757.61 0 -352757.61 919041.19 1125.0962 530.82536 379.0662 424.51383 7.069329 22.050534 76 61152 0 678.16737 -352757.61 0 -352757.61 919041.19 1124.9624 530.62689 378.9128 424.49552 7.027259 22.05734 77 61152 0 678.13353 -352757.61 0 -352757.61 919041.19 1124.9258 530.58054 378.89421 424.45875 7.0387775 22.035807 78 61152 0 678.17719 -352757.62 0 -352757.62 919041.19 1124.951 530.65676 378.92377 424.44563 7.0658287 22.014248 79 61152 0 678.18543 -352757.62 0 -352757.62 919041.19 1124.9856 530.68711 378.88355 424.51338 7.0810338 22.019977 80 61152 0 678.15943 -352757.62 0 -352757.62 919041.19 1124.9677 530.64508 378.86548 424.51875 7.0871006 22.021374 81 61152 0 678.07554 -352757.62 0 -352757.62 919041.19 1124.808 530.4993 378.91927 424.35231 7.0984944 21.990128 82 61152 0 677.84667 -352757.62 0 -352757.62 919041.19 1124.4943 530.18838 378.85737 424.18075 7.0938749 21.977255 83 61152 0 677.64771 -352757.63 0 -352757.63 919041.19 1124.4572 530.03767 378.44823 424.46585 7.050328 22.067749 84 61152 0 677.41808 -352757.63 0 -352757.63 919041.19 1124.3805 529.85085 378.02292 424.52101 7.0346498 22.091109 85 61152 0 677.20863 -352757.64 0 -352757.64 919041.19 1124.1957 529.60724 377.82294 424.28402 7.0720859 22.00135 86 61152 0 676.96153 -352757.65 0 -352757.65 919041.19 1124.135 529.34672 377.40288 424.30362 7.1182634 21.977079 87 61152 0 676.64655 -352757.66 0 -352757.66 919041.19 1123.9963 529.01306 376.93026 424.56471 7.1290619 22.046116 88 61152 0 676.49384 -352757.66 0 -352757.66 919041.19 1123.7187 528.84621 376.9166 424.44025 7.1160053 22.041948 89 61152 0 676.39585 -352757.67 0 -352757.67 919041.19 1123.4961 528.72767 376.96381 424.30154 7.0891091 22.030245 90 61152 0 676.32718 -352757.67 0 -352757.67 919041.19 1123.4581 528.62612 376.89733 424.34059 7.0732541 22.044824 91 61152 0 676.31469 -352757.67 0 -352757.67 919041.19 1123.4438 528.59281 376.90746 424.30832 7.0761257 22.03731 92 61152 0 676.26083 -352757.67 0 -352757.67 919041.19 1123.3813 528.47951 376.92163 424.1982 7.0881007 22.010127 93 61152 0 676.12782 -352757.67 0 -352757.67 919041.19 1123.3174 528.34179 376.7243 424.25781 7.0962147 22.012898 94 61152 0 676.05291 -352757.68 0 -352757.68 919041.19 1123.2944 528.33797 376.52635 424.38931 7.0977398 22.025774 95 61152 0 675.97215 -352757.68 0 -352757.68 919041.19 1123.2175 528.27668 376.42231 424.41357 7.0855573 22.037768 96 61152 0 675.82785 -352757.68 0 -352757.68 919041.19 1123.0052 528.01217 376.46621 424.18684 7.0652412 22.045892 97 61152 0 675.76113 -352757.68 0 -352757.68 919041.19 1122.9957 527.86978 376.41787 424.06969 7.0919172 22.035494 98 61152 0 675.59667 -352757.69 0 -352757.69 919041.19 1123.0274 527.76547 375.99714 424.25843 7.1015351 22.04969 99 61152 0 675.52182 -352757.69 0 -352757.69 919041.19 1122.9507 527.72779 375.88699 424.31674 7.0701095 22.078912 100 61152 0 675.42979 -352757.69 0 -352757.69 919041.19 1122.8226 527.58357 375.88323 424.20567 7.0703004 22.084625 101 61152 0 675.28692 -352757.7 0 -352757.7 919041.19 1122.7068 527.36249 375.79147 424.1242 7.1235888 22.022757 102 61152 0 675.13773 -352757.7 0 -352757.7 919041.19 1122.5587 527.19384 375.66067 424.13094 7.1323747 21.99512 103 61152 0 675.04702 -352757.7 0 -352757.7 919041.19 1122.4526 527.10072 375.58777 424.14555 7.0954967 22.034373 104 61152 0 675.00036 -352757.7 0 -352757.7 919041.19 1122.4589 527.02804 375.51411 424.14496 7.0932144 22.043822 105 61152 0 674.98858 -352757.7 0 -352757.7 919041.19 1122.4947 527.02897 375.44208 424.17911 7.0900295 22.037863 106 61152 0 674.9644 -352757.71 0 -352757.71 919041.19 1122.4978 527.03069 375.36474 424.21147 7.0651672 22.059313 107 61152 0 674.90109 -352757.71 0 -352757.71 919041.19 1122.4583 526.94133 375.30364 424.15111 7.0788938 22.067735 108 61152 0 674.85239 -352757.71 0 -352757.71 919041.19 1122.4322 526.91816 375.20678 424.17206 7.0952455 22.056089 109 61152 0 674.61279 -352757.71 0 -352757.71 919041.19 1122.3662 526.76366 374.70851 424.405 7.1219221 22.051025 110 61152 0 674.41288 -352757.71 0 -352757.71 919041.19 1122.2744 526.56146 374.40281 424.46975 7.1340709 22.055124 111 61152 0 674.24925 -352757.72 0 -352757.72 919041.19 1122.0542 526.21468 374.47884 424.15146 7.1136962 22.069887 112 61152 0 674.15115 -352757.72 0 -352757.72 919041.19 1121.8976 526.01016 374.54571 423.93475 7.0655927 22.079824 113 61152 0 674.1044 -352757.72 0 -352757.72 919041.19 1121.9121 526.02623 374.37484 424.10261 7.0494708 22.075308 114 61152 0 674.08697 -352757.72 0 -352757.72 919041.19 1121.943 526.0171 374.30078 424.17096 7.0790492 22.06208 115 61152 0 674.04936 -352757.73 0 -352757.73 919041.19 1121.9262 525.9462 374.27566 424.16335 7.1317321 22.031023 116 61152 0 673.98989 -352757.73 0 -352757.73 919041.19 1121.8173 525.86064 374.29173 424.11684 7.0839882 22.027652 117 61152 0 673.96302 -352757.73 0 -352757.73 919041.19 1121.8181 525.78977 374.28124 424.0878 7.0678442 22.041483 118 61152 0 673.94187 -352757.73 0 -352757.73 919041.19 1121.8174 525.78772 374.22048 424.10693 7.0737343 22.053443 119 61152 0 673.89281 -352757.73 0 -352757.73 919041.19 1121.7837 525.76453 374.13015 424.12983 7.0737839 22.066058 120 61152 0 673.7656 -352757.73 0 -352757.73 919041.19 1121.7025 525.64344 373.95083 424.10768 7.0939823 22.083719 121 61152 0 673.73143 -352757.73 0 -352757.73 919041.19 1121.6817 525.57944 373.93311 424.05145 7.1084892 22.081487 122 61152 0 673.6809 -352757.74 0 -352757.74 919041.19 1121.6288 525.52447 373.8894 424.06619 7.0564927 22.081204 123 61152 0 673.56091 -352757.74 0 -352757.74 919041.19 1121.5559 525.37202 373.75481 424.12554 6.9771374 22.074991 124 61152 0 673.48429 -352757.74 0 -352757.74 919041.19 1121.529 525.2469 373.67694 424.1218 7.0038682 22.06507 125 61152 0 673.43651 -352757.74 0 -352757.74 919041.19 1121.5031 525.16322 373.64323 424.07989 7.0597526 22.05244 126 61152 0 673.39917 -352757.74 0 -352757.74 919041.19 1121.454 525.14636 373.59715 424.05156 7.0834567 22.045583 127 61152 0 673.35631 -352757.74 0 -352757.74 919041.19 1121.4379 525.09497 373.53604 424.03203 7.1088851 22.04785 128 61152 0 673.33599 -352757.74 0 -352757.74 919041.19 1121.4546 525.0506 373.50274 424.03841 7.0893718 22.073448 129 61152 0 673.30726 -352757.75 0 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0 659.67618 -352757.93 0 -352757.93 919041.19 1115.6536 507.14773 356.22726 423.51973 7.0806886 22.233662 511 61152 0 659.67652 -352757.93 0 -352757.93 919041.19 1115.6538 507.14801 356.22775 423.51906 7.0812628 22.233431 512 61152 0 659.67605 -352757.93 0 -352757.93 919041.19 1115.656 507.14607 356.22609 423.52024 7.0812057 22.233773 513 61152 0 659.67667 -352757.93 0 -352757.93 919041.19 1115.6569 507.14622 356.2269 423.51937 7.0811516 22.233189 514 61152 0 659.67631 -352757.93 0 -352757.93 919041.19 1115.6568 507.14573 356.22636 423.51974 7.0810948 22.233051 515 61152 0 659.67625 -352757.93 0 -352757.93 919041.19 1115.6569 507.1454 356.2265 423.51941 7.080954 22.233155 516 61152 0 659.67597 -352757.93 0 -352757.93 919041.19 1115.6562 507.14513 356.22663 423.519 7.0808754 22.233103 517 61152 0 659.67475 -352757.93 0 -352757.93 919041.19 1115.655 507.14382 356.22547 423.51939 7.0808731 22.232938 518 61152 0 659.67452 -352757.93 0 -352757.93 919041.19 1115.6551 507.14331 356.22514 423.51943 7.0808304 22.232964 519 61152 0 659.67464 -352757.93 0 -352757.93 919041.19 1115.6554 507.14351 356.22504 423.51955 7.0807718 22.232876 520 61152 0 659.67459 -352757.93 0 -352757.93 919041.19 1115.6558 507.14349 356.22451 423.52001 7.080792 22.232867 521 61152 0 659.67443 -352757.93 0 -352757.93 919041.19 1115.6562 507.14335 356.22378 423.52042 7.0807781 22.232874 522 61152 0 659.67394 -352757.93 0 -352757.93 919041.19 1115.656 507.14261 356.22324 423.52014 7.0807867 22.232886 523 61152 0 659.67158 -352757.93 0 -352757.93 919041.19 1115.6543 507.13933 356.22115 423.51934 7.0808438 22.232922 524 61152 0 659.67016 -352757.93 0 -352757.93 919041.19 1115.6531 507.13771 356.21965 423.51927 7.0806501 22.232886 525 61152 0 659.67014 -352757.93 0 -352757.93 919041.19 1115.6539 507.13762 356.21892 423.51978 7.080544 22.232949 526 61152 0 659.67009 -352757.93 0 -352757.93 919041.19 1115.6557 507.13702 356.21759 423.52061 7.0809043 22.233154 527 61152 0 659.66975 -352757.93 0 -352757.93 919041.19 1115.6555 507.13674 356.21701 423.5208 7.081005 22.23307 528 61152 0 659.66899 -352757.93 0 -352757.93 919041.19 1115.654 507.13607 356.21696 423.52007 7.080917 22.232816 529 61152 0 659.66849 -352757.93 0 -352757.93 919041.19 1115.6536 507.13529 356.2166 423.51982 7.0809204 22.232856 530 61152 0 659.66851 -352757.93 0 -352757.93 919041.19 1115.6539 507.1353 356.21633 423.52012 7.0808642 22.232979 531 61152 0 659.6685 -352757.93 0 -352757.93 919041.19 1115.6541 507.13522 356.21619 423.52017 7.0808271 22.233076 532 61152 0 659.66813 -352757.93 0 -352757.93 919041.19 1115.6543 507.13478 356.21527 423.52051 7.0806911 22.233263 533 61152 0 659.66508 -352757.93 0 -352757.93 919041.19 1115.6546 507.13144 356.20915 423.52237 7.0801356 22.233842 534 61152 0 659.66342 -352757.93 0 -352757.93 919041.19 1115.6539 507.12933 356.20705 423.52214 7.0803212 22.233662 535 61152 0 659.66085 -352757.93 0 -352757.93 919041.19 1115.6513 507.12618 356.20511 423.52092 7.0810253 22.23291 536 61152 0 659.65818 -352757.93 0 -352757.93 919041.19 1115.6487 507.12298 356.20286 423.52002 7.081598 22.232408 537 61152 0 659.65766 -352757.93 0 -352757.93 919041.19 1115.6492 507.12214 356.20165 423.52059 7.0813384 22.232926 538 61152 0 659.65767 -352757.93 0 -352757.93 919041.19 1115.6503 507.12183 356.20082 423.52135 7.0809265 22.233472 539 61152 0 659.65777 -352757.93 0 -352757.93 919041.19 1115.6514 507.12166 356.20025 423.52187 7.0805101 22.233649 540 61152 0 659.65756 -352757.93 0 -352757.93 919041.19 1115.6516 507.12125 356.19984 423.52183 7.0804665 22.233281 541 61152 0 659.65676 -352757.93 0 -352757.93 919041.19 1115.651 507.12011 356.19915 423.52148 7.0809262 22.232729 542 61152 0 659.65618 -352757.93 0 -352757.93 919041.19 1115.6506 507.11917 356.19873 423.52107 7.0812012 22.232581 543 61152 0 659.65612 -352757.93 0 -352757.93 919041.19 1115.6509 507.11896 356.19855 423.5212 7.0809651 22.232871 544 61152 0 659.65585 -352757.93 0 -352757.93 919041.19 1115.6507 507.11857 356.19827 423.52135 7.0807604 22.233056 545 61152 0 659.65569 -352757.93 0 -352757.93 919041.19 1115.6505 507.11833 356.19824 423.52123 7.0806226 22.233179 546 61152 0 659.65545 -352757.93 0 -352757.93 919041.19 1115.6501 507.11807 356.19816 423.52089 7.0809 22.23303 547 61152 0 659.65507 -352757.93 0 -352757.93 919041.19 1115.6499 507.11764 356.19769 423.52093 7.0811625 22.232958 548 61152 0 659.65503 -352757.93 0 -352757.93 919041.19 1115.6501 507.11759 356.19744 423.5212 7.0810316 22.233119 549 61152 0 659.65506 -352757.93 0 -352757.93 919041.19 1115.6502 507.11761 356.19739 423.52124 7.0809229 22.233198 550 61152 0 659.65489 -352757.93 0 -352757.93 919041.19 1115.6505 507.11731 356.1969 423.52156 7.0806652 22.233349 551 61152 0 659.65457 -352757.93 0 -352757.93 919041.19 1115.6508 507.11682 356.19612 423.52194 7.0802655 22.233534 552 61152 0 659.6543 -352757.93 0 -352757.93 919041.19 1115.6504 507.11659 356.19588 423.52173 7.0802666 22.233427 553 61152 0 659.65336 -352757.93 0 -352757.93 919041.19 1115.6492 507.11569 356.19514 423.5212 7.0808694 22.23291 554 61152 0 659.65277 -352757.93 0 -352757.93 919041.19 1115.6493 507.11478 356.19424 423.5214 7.0811285 22.232873 555 61152 0 659.65207 -352757.93 0 -352757.93 919041.19 1115.6498 507.11345 356.19294 423.52167 7.0811252 22.233201 556 61152 0 659.65137 -352757.93 0 -352757.93 919041.19 1115.6497 507.11244 356.192 423.52165 7.0808984 22.233452 557 61152 0 659.65086 -352757.93 0 -352757.93 919041.19 1115.649 507.11199 356.19161 423.52163 7.0807953 22.233303 558 61152 0 659.65061 -352757.93 0 -352757.93 919041.19 1115.6487 507.11167 356.19143 423.52153 7.0808171 22.233159 559 61152 0 659.65036 -352757.93 0 -352757.93 919041.19 1115.6488 507.11122 356.19102 423.52142 7.0809202 22.233043 560 61152 0 659.65012 -352757.93 0 -352757.93 919041.19 1115.6489 507.11097 356.19045 423.52167 7.0809173 22.23311 561 61152 0 659.64973 -352757.93 0 -352757.93 919041.19 1115.649 507.1106 356.18958 423.52206 7.0808196 22.233386 562 61152 0 659.64936 -352757.93 0 -352757.93 919041.19 1115.6491 507.11007 356.18893 423.52213 7.0807524 22.233572 563 61152 0 659.64901 -352757.93 0 -352757.93 919041.19 1115.649 507.10948 356.18858 423.52198 7.080751 22.233497 564 61152 0 659.64878 -352757.93 0 -352757.93 919041.19 1115.6486 507.10925 356.18846 423.52192 7.0807778 22.233345 565 61152 0 659.64863 -352757.93 0 -352757.93 919041.19 1115.6483 507.10907 356.18847 423.52175 7.0808391 22.233219 566 61152 0 659.64863 -352757.93 0 -352757.93 919041.19 1115.6484 507.10905 356.18845 423.52176 7.0808546 22.233247 567 61152 0 659.64862 -352757.93 0 -352757.93 919041.19 1115.6486 507.10902 356.18827 423.5219 7.080862 22.233361 568 61152 0 659.64844 -352757.93 0 -352757.93 919041.19 1115.6485 507.10882 356.18805 423.52186 7.0808642 22.233356 569 61152 0 659.64664 -352757.93 0 -352757.93 919041.19 1115.6475 507.10657 356.18587 423.52166 7.0809606 22.233117 570 61152 0 659.64575 -352757.93 0 -352757.93 919041.19 1115.6472 507.10538 356.1847 423.52175 7.0810223 22.233012 571 61152 0 659.64566 -352757.93 0 -352757.93 919041.19 1115.6473 507.10527 356.18443 423.52199 7.0809948 22.23306 572 61152 0 659.64561 -352757.93 0 -352757.93 919041.19 1115.6472 507.10539 356.18421 423.52202 7.0808238 22.233187 573 61152 0 659.64549 -352757.93 0 -352757.93 919041.19 1115.6475 507.10507 356.18391 423.52213 7.0808052 22.233214 574 61152 0 659.64538 -352757.93 0 -352757.93 919041.19 1115.6475 507.1049 356.18379 423.52208 7.0807783 22.233166 575 61152 0 659.64511 -352757.93 0 -352757.93 919041.19 1115.6474 507.10452 356.18343 423.52205 7.0807271 22.233164 576 61152 0 659.64493 -352757.93 0 -352757.93 919041.19 1115.6476 507.10415 356.18309 423.52213 7.0807461 22.23327 577 61152 0 659.64494 -352757.93 0 -352757.93 919041.19 1115.6477 507.10409 356.18302 423.52221 7.0808196 22.233381 578 61152 0 659.64474 -352757.93 0 -352757.93 919041.19 1115.6475 507.10388 356.1828 423.52229 7.0809192 22.233471 579 61152 0 659.64431 -352757.93 0 -352757.93 919041.19 1115.647 507.10336 356.18259 423.52204 7.0811177 22.233432 580 61152 0 659.64412 -352757.93 0 -352757.93 919041.19 1115.6468 507.10308 356.18246 423.52194 7.0811425 22.233318 581 61152 0 659.6439 -352757.93 0 -352757.93 919041.19 1115.6469 507.10287 356.18196 423.52215 7.0809685 22.233272 582 61152 0 659.64386 -352757.93 0 -352757.93 919041.19 1115.647 507.10284 356.18178 423.52215 7.0808567 22.233287 583 61152 0 659.64378 -352757.93 0 -352757.93 919041.19 1115.6471 507.10274 356.18148 423.52231 7.0808239 22.233349 584 61152 0 659.6435 -352757.93 0 -352757.93 919041.19 1115.6473 507.10244 356.18078 423.52261 7.0807625 22.233458 585 61152 0 659.64307 -352757.93 0 -352757.93 919041.19 1115.6472 507.10183 356.18022 423.52244 7.0807218 22.233403 586 61152 0 659.64254 -352757.93 0 -352757.93 919041.19 1115.6471 507.10093 356.17965 423.52249 7.080727 22.233237 587 61152 0 659.64171 -352757.93 0 -352757.93 919041.19 1115.6464 507.09966 356.17901 423.52213 7.0807256 22.233087 588 61152 0 659.64047 -352757.93 0 -352757.93 919041.19 1115.6457 507.0979 356.17783 423.52163 7.080864 22.233321 589 61152 0 659.63975 -352757.93 0 -352757.93 919041.19 1115.6461 507.09666 356.17649 423.52219 7.0811075 22.233489 590 61152 0 659.6395 -352757.93 0 -352757.93 919041.19 1115.646 507.09659 356.17593 423.52232 7.0812588 22.233443 591 61152 0 659.63906 -352757.93 0 -352757.93 919041.19 1115.6458 507.09642 356.17498 423.5226 7.0813139 22.2334 592 61152 0 659.63885 -352757.93 0 -352757.93 919041.19 1115.6459 507.09609 356.17458 423.52274 7.0810894 22.23343 593 61152 0 659.63882 -352757.93 0 -352757.93 919041.19 1115.6459 507.096 356.17456 423.52263 7.0808361 22.233418 594 61152 0 659.63878 -352757.93 0 -352757.93 919041.19 1115.6458 507.09598 356.17454 423.52261 7.0807327 22.233407 595 61152 0 659.63864 -352757.93 0 -352757.93 919041.19 1115.6458 507.09584 356.17432 423.52274 7.0808351 22.233444 596 61152 0 659.63865 -352757.93 0 -352757.93 919041.19 1115.6457 507.09585 356.1744 423.52261 7.0809017 22.233431 597 61152 0 659.63812 -352757.93 0 -352757.93 919041.19 1115.6455 507.09514 356.17375 423.52263 7.0810882 22.23328 598 61152 0 659.63681 -352757.93 0 -352757.93 919041.19 1115.6449 507.09348 356.17208 423.5228 7.081396 22.233094 599 61152 0 659.63552 -352757.93 0 -352757.93 919041.19 1115.6441 507.09197 356.17044 423.52287 7.0814312 22.233178 600 61152 0 659.63473 -352757.93 0 -352757.93 919041.19 1115.6437 507.09111 356.16939 423.52274 7.0811203 22.233321 601 61152 0 659.6346 -352757.93 0 -352757.93 919041.19 1115.6439 507.09092 356.16897 423.52293 7.0808546 22.233313 602 61152 0 659.63437 -352757.93 0 -352757.93 919041.19 1115.6442 507.09055 356.16841 423.52315 7.0807325 22.233357 603 61152 0 659.63421 -352757.93 0 -352757.93 919041.19 1115.6441 507.09031 356.16824 423.52301 7.080819 22.233392 604 61152 0 659.63414 -352757.93 0 -352757.93 919041.19 1115.6441 507.0902 356.16815 423.52299 7.0808356 22.233294 605 61152 0 659.63379 -352757.93 0 -352757.93 919041.19 1115.6443 507.08957 356.16746 423.52327 7.0808611 22.233299 606 61152 0 659.6336 -352757.93 0 -352757.93 919041.19 1115.6445 507.08912 356.16713 423.5232 7.0808674 22.233439 607 61152 0 659.63365 -352757.93 0 -352757.93 919041.19 1115.6445 507.08911 356.1673 423.52293 7.0807539 22.233492 608 61152 0 659.63327 -352757.93 0 -352757.93 919041.19 1115.6445 507.08855 356.16679 423.52312 7.0806849 22.233611 609 61152 0 659.63267 -352757.93 0 -352757.93 919041.19 1115.6441 507.08763 356.16627 423.52293 7.0809292 22.233682 610 61152 0 659.63221 -352757.93 0 -352757.93 919041.19 1115.6436 507.08696 356.16608 423.52234 7.0813752 22.233478 611 61152 0 659.63034 -352757.93 0 -352757.93 919041.19 1115.6429 507.08466 356.16343 423.52317 7.0819722 22.233282 612 61152 0 659.62909 -352757.93 0 -352757.93 919041.19 1115.6426 507.08333 356.16134 423.5236 7.0814742 22.233733 613 61152 0 659.62787 -352757.93 0 -352757.93 919041.19 1115.6424 507.08207 356.15912 423.52374 7.0805205 22.234143 614 61152 0 659.62779 -352757.93 0 -352757.93 919041.19 1115.6425 507.0819 356.15898 423.52377 7.0805602 22.233926 615 61152 0 659.62767 -352757.93 0 -352757.93 919041.19 1115.6425 507.08163 356.15889 423.52373 7.0807841 22.233712 616 61152 0 659.62754 -352757.93 0 -352757.93 919041.19 1115.6423 507.08139 356.15892 423.52351 7.0810352 22.233583 617 61152 0 659.62728 -352757.93 0 -352757.93 919041.19 1115.6422 507.08088 356.15873 423.52343 7.0812683 22.233354 618 61152 0 659.62723 -352757.93 0 -352757.93 919041.19 1115.6424 507.08067 356.1586 423.52348 7.0811308 22.233356 619 61152 0 659.6273 -352757.93 0 -352757.93 919041.19 1115.6425 507.08076 356.15863 423.52346 7.0809694 22.233506 620 61152 0 659.6273 -352757.93 0 -352757.93 919041.19 1115.6425 507.08076 356.15863 423.52346 7.0809694 22.233506 Loop time of 397.501 on 2 procs for 620 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 = -352748.827191365 -352757.927821566 -352757.927821566 Force two-norm initial, final = 9.0930745 0.00034411942 Force max component initial, final = 0.65195695 1.565972e-05 Final line search alpha, max atom move = 0.0625 9.7873252e-07 Iterations, force evaluations = 620 2707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 383.67 | 387.54 | 391.41 | 19.7 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.7415 | 8.6121 | 12.483 | 131.9 | 2.17 Output | 0.22208 | 0.23267 | 0.24325 | 2.2 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.114 | | | 0.28 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 : 620 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 620 61152 0 659.6273 -352757.93 0 -352757.93 919041.19 1115.6425 507.08076 356.15863 423.52346 7.0809694 22.233506 621 61152 0 147.79134 -352757.99 0 -352757.99 919204.21 547.32293 16.623995 -120.57292 421.20222 -4.5020614 5.4230223 622 61152 0 -86.021651 -352758.02 0 -352758.02 919278.66 213.87366 -179.90181 -292.03681 415.30605 6.6240683 0.040668906 623 61152 0 147.99402 -352758.06 0 -352758.06 919203.87 305.58363 105.84717 32.551252 398.73178 -24.609135 -7.1416174 624 61152 0 -117.54759 -352758.08 0 -352758.08 919288.46 -51.118889 -129.02578 -172.4981 375.23845 61.617704 21.66693 625 61152 0 -140.84066 -352758.09 0 -352758.09 919295.8 -145.78025 -129.13852 -147.6032 346.99957 -21.365137 -9.2318683 626 61152 0 159.89974 -352758.1 0 -352758.1 919199.81 131.0839 176.69863 171.91669 312.2843 26.305638 10.656602 627 61152 0 195.45291 -352758.11 0 -352758.11 919188.41 157.17715 212.40995 216.77163 275.34069 8.3464997 4.9994299 628 61152 0 30.707025 -352758.12 0 -352758.12 919240.93 -1.3810525 44.995535 48.506594 264.72298 -5.6231843 -1.3693688 629 61152 0 -122.18308 -352758.13 0 -352758.13 919289.65 -120.54277 -120.77961 -125.22686 221.24075 42.339592 13.762547 630 61152 0 -78.748122 -352758.14 0 -352758.14 919275.75 -48.874677 -87.654974 -99.714715 178.8568 -17.681024 -7.9471738 631 61152 0 8.5943253 -352758.14 0 -352758.14 919247.87 37.302422 0.26629808 -11.785744 169.36442 8.3676541 2.8273194 632 61152 0 40.455156 -352758.14 0 -352758.14 919237.66 46.722344 41.444789 33.198336 133.89992 -52.739606 -17.186315 633 61152 0 28.181633 -352758.15 0 -352758.15 919241.51 13.519657 37.319763 33.705478 98.01687 -15.455464 -3.2390326 634 61152 0 8.0669428 -352758.15 0 -352758.15 919247.93 -4.5672404 16.026088 12.741981 95.671996 3.4228846 2.318793 635 61152 0 -58.070859 -352758.15 0 -352758.15 919269.01 -52.087647 -60.067078 -62.057851 74.05582 -21.187771 -12.689916 636 61152 0 -54.441808 -352758.15 0 -352758.15 919267.82 -17.152451 -73.242289 -72.930684 31.435712 13.060469 -2.8492899 637 61152 0 3.8692303 -352758.15 0 -352758.15 919249.21 42.057009 -15.137192 -15.312126 21.662885 -1.978835 -2.6920868 638 61152 0 9.0060661 -352758.15 0 -352758.15 919247.55 12.221787 9.3207348 5.4756768 17.74255 12.302958 13.584262 639 61152 0 5.5580935 -352758.15 0 -352758.15 919248.65 0.89599443 10.114863 5.6634234 16.676472 3.9478694 9.412509 640 61152 0 0.59725641 -352758.15 0 -352758.15 919250.23 -3.2363827 4.4227732 0.60537875 16.20272 -3.1731709 1.3311608 641 61152 0 -1.478754 -352758.15 0 -352758.15 919250.89 -4.3574357 1.4445355 -1.5233618 15.524963 -0.17225108 -1.1199448 642 61152 0 5.5736804 -352758.15 0 -352758.15 919248.64 5.800077 5.6780388 5.2429254 12.795752 2.6675034 3.3891468 643 61152 0 4.0594481 -352758.15 0 -352758.15 919249.12 6.8571186 1.8808617 3.440364 10.138478 -1.4411168 2.2753591 644 61152 0 -3.333959 -352758.15 0 -352758.15 919251.48 -0.52514102 -5.5051351 -3.971601 8.9384023 0.96969664 -0.4505762 645 61152 0 -1.6825528 -352758.15 0 -352758.15 919250.95 -0.21311943 -2.5461263 -2.2884129 6.6571471 -1.1581245 -3.7552877 646 61152 0 2.7141212 -352758.15 0 -352758.15 919249.54 2.6526125 3.2459078 2.2438433 4.3650673 1.4213096 -0.41934783 647 61152 0 0.55874806 -352758.15 0 -352758.15 919250.23 -0.066439954 1.536337 0.20634711 3.2057282 -0.93305484 0.80145099 648 61152 0 -2.2888266 -352758.15 0 -352758.15 919251.14 -3.1916792 -1.2379214 -2.4368792 2.0335431 -0.38932854 1.2322605 649 61152 0 -0.3881739 -352758.15 0 -352758.15 919250.53 -1.18836 0.43715558 -0.41331728 1.437478 0.50154301 0.20921553 650 61152 0 0.030009925 -352758.15 0 -352758.15 919250.4 -0.6561 0.73346655 0.012663223 1.3547831 -0.049817227 -0.10664783 651 61152 0 0.17278767 -352758.15 0 -352758.15 919250.35 0.33342055 0.010063994 0.17487846 0.9795362 0.12086273 0.2880081 652 61152 0 0.02358276 -352758.15 0 -352758.15 919250.4 0.29578397 -0.24499047 0.019954773 0.89505456 -0.094852253 0.074243607 653 61152 0 -0.073346084 -352758.15 0 -352758.15 919250.43 0.16150138 -0.2911225 -0.09041713 0.82226395 0.10235639 -0.057536363 654 61152 0 0.032495295 -352758.15 0 -352758.15 919250.4 0.1300657 -0.018107172 -0.014472643 0.68098136 -0.15490421 -0.16099362 655 61152 0 0.068170513 -352758.15 0 -352758.15 919250.38 0.035052934 0.16499782 0.004460784 0.53854816 0.06668022 0.033546582 656 61152 0 -0.094936353 -352758.15 0 -352758.15 919250.44 -0.19308198 0.058534848 -0.15026193 0.39356745 -0.09869204 0.034776096 657 61152 0 -0.078049583 -352758.15 0 -352758.15 919250.43 -0.2314547 0.086845342 -0.089539391 0.099647062 0.12557721 0.050399367 658 61152 0 -0.03892201 -352758.15 0 -352758.15 919250.42 -0.19328589 0.11551588 -0.038996021 0.02532814 0.082724569 0.017088821 659 61152 0 -0.03892201 -352758.15 0 -352758.15 919250.42 -0.19328589 0.11551588 -0.038996021 0.02532814 0.082724569 0.017088821 Loop time of 28.3541 on 2 procs for 39 steps with 61152 atoms 99.4% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -352757.927821564 -352758.153246207 -352758.153246207 Force two-norm initial, final = 750.61003 0.27548551 Force max component initial, final = 639.95534 0.23258691 Final line search alpha, max atom move = 1.0496748e-07 2.4414063e-08 Iterations, force evaluations = 39 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.892 | 27.335 | 27.779 | 8.5 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1548 | 0.59806 | 1.0413 | 57.3 | 2.11 Output | 0.011404 | 0.012043 | 0.012682 | 0.6 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4086 | | | 1.44 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: 0:08:26