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 (220.70309 332.47047 66.478932) with tilt (0 -0.41794257 0) 2 by 2 by 1 MPI processor grid reading atoms ... 324576 atoms reading velocities ... 324576 velocities read_data CPU = 1.127 seconds Changing box ... triclinic box = (0 0 0) to (220.70309 332.47047 66.478932) with tilt (0 -0.41794257 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_500121566391_004#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 = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 84 126 26 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 46.52 | 46.55 | 46.58 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 324576 0 223.89453 -1872540 0 -1872540 4878042 411.1784 197.19315 63.312047 147.30124 -14.231701 18.626236 1 324576 0 227.51402 -1872543.8 0 -1872543.8 4878042 418.99066 205.09389 58.457511 147.30556 -12.909576 17.600327 2 324576 0 238.07955 -1872546 0 -1872546 4878042 430.78291 218.72225 64.733482 147.85596 -14.600527 18.908775 3 324576 0 236.40228 -1872547.7 0 -1872547.7 4878042 426.38177 215.62166 67.203397 145.96102 -16.396062 20.881625 4 324576 0 229.35419 -1872548.8 0 -1872548.8 4878042 416.55471 208.06028 63.447586 143.34779 -16.994136 21.835388 5 324576 0 227.70338 -1872549.4 0 -1872549.4 4878042 413.74564 205.84268 63.521834 143.04938 -16.15446 21.31176 6 324576 0 227.41113 -1872549.8 0 -1872549.8 4878042 414.04569 205.98089 62.206799 144.69307 -15.773725 21.49719 7 324576 0 228.0638 -1872550.3 0 -1872550.3 4878042 414.30757 206.01043 63.873396 146.43192 -14.253627 21.006451 8 324576 0 227.01978 -1872550.7 0 -1872550.7 4878042 412.52639 204.68875 63.844195 147.44669 -13.736441 21.517269 9 324576 0 225.65375 -1872551 0 -1872551 4878042 410.90548 203.00495 63.050812 146.87761 -14.493333 22.225296 10 324576 0 225.12573 -1872551.2 0 -1872551.2 4878042 409.85397 202.00107 63.52214 146.10284 -14.609411 21.973588 11 324576 0 224.16543 -1872551.4 0 -1872551.4 4878042 408.68019 201.0205 62.795585 145.63267 -15.437006 22.693803 12 324576 0 224.03704 -1872551.5 0 -1872551.5 4878042 408.56558 200.87169 62.673848 145.82316 -15.294356 22.651097 13 324576 0 223.15424 -1872551.7 0 -1872551.7 4878042 407.86035 199.42913 62.173233 145.96315 -14.978847 22.884916 14 324576 0 222.32361 -1872551.9 0 -1872551.9 4878042 406.87033 198.12607 61.974411 145.90657 -15.526364 22.434094 15 324576 0 221.38635 -1872552.1 0 -1872552.1 4878042 405.59411 197.14352 61.42141 145.79542 -15.230024 22.214511 16 324576 0 220.97366 -1872552.2 0 -1872552.2 4878042 405.07353 196.94016 60.907288 146.13366 -15.160235 22.785246 17 324576 0 221.0746 -1872552.3 0 -1872552.3 4878042 405.37818 196.7632 61.082406 146.4048 -14.799288 22.495873 18 324576 0 220.90271 -1872552.3 0 -1872552.3 4878042 405.35218 196.41582 60.940123 146.4806 -14.872841 22.440809 19 324576 0 220.36117 -1872552.4 0 -1872552.4 4878042 404.31441 195.71931 61.049809 146.41772 -14.851811 22.467283 20 324576 0 219.03231 -1872552.6 0 -1872552.6 4878042 402.30389 194.24977 60.543279 146.5006 -15.131535 23.010493 21 324576 0 218.1869 -1872552.8 0 -1872552.8 4878042 401.47193 192.1887 60.900079 146.56269 -15.701332 23.333775 22 324576 0 217.33221 -1872552.9 0 -1872552.9 4878042 400.42083 191.00189 60.573909 146.89697 -15.912078 23.7625 23 324576 0 216.89195 -1872553.1 0 -1872553.1 4878042 399.94491 190.75277 59.97816 147.00836 -15.472535 23.722188 24 324576 0 216.85058 -1872553.1 0 -1872553.1 4878042 399.67944 190.74612 60.126186 147.11583 -15.501776 23.822864 25 324576 0 216.59869 -1872553.2 0 -1872553.2 4878042 399.69206 190.39719 59.70683 147.10614 -15.188616 23.577994 26 324576 0 216.40941 -1872553.2 0 -1872553.2 4878042 399.54991 190.26537 59.412956 147.17661 -15.259776 23.624869 27 324576 0 216.47796 -1872553.2 0 -1872553.2 4878042 399.77706 190.27691 59.379905 147.16647 -14.928257 23.23998 28 324576 0 216.25436 -1872553.3 0 -1872553.3 4878042 399.79048 190.07534 58.897256 147.11221 -14.88619 23.055669 29 324576 0 216.14617 -1872553.3 0 -1872553.3 4878042 399.58772 190.08102 58.769752 147.11458 -14.924163 23.198671 30 324576 0 216.08272 -1872553.3 0 -1872553.3 4878042 399.4043 189.99036 58.853508 146.96852 -14.856286 23.226286 31 324576 0 216.1041 -1872553.3 0 -1872553.3 4878042 399.46417 189.94765 58.900497 146.83172 -15.091208 23.297493 32 324576 0 216.15051 -1872553.4 0 -1872553.4 4878042 399.38393 190.1224 58.945209 146.90221 -15.049161 23.312266 33 324576 0 215.97658 -1872553.4 0 -1872553.4 4878042 399.3071 189.77092 58.851732 146.98879 -15.07865 23.285153 34 324576 0 215.64955 -1872553.4 0 -1872553.4 4878042 398.95156 189.37179 58.625312 147.17154 -15.111459 23.319528 35 324576 0 215.59824 -1872553.5 0 -1872553.5 4878042 398.75334 189.46157 58.579816 147.18162 -15.080094 23.328956 36 324576 0 215.51548 -1872553.5 0 -1872553.5 4878042 398.77282 189.23443 58.539191 147.06214 -15.112224 23.314367 37 324576 0 215.41751 -1872553.5 0 -1872553.5 4878042 398.66556 189.09211 58.494872 147.06164 -15.063654 23.348018 38 324576 0 215.35446 -1872553.5 0 -1872553.5 4878042 398.48578 189.12319 58.4544 147.08061 -15.056799 23.398509 39 324576 0 215.35974 -1872553.5 0 -1872553.5 4878042 398.54996 189.05781 58.471467 147.07163 -15.082489 23.355293 40 324576 0 215.24602 -1872553.6 0 -1872553.6 4878042 398.2967 189.0881 58.353262 147.08445 -15.130004 23.455103 41 324576 0 215.11157 -1872553.6 0 -1872553.6 4878042 398.17001 188.96408 58.200613 147.04064 -15.199319 23.43298 42 324576 0 215.19728 -1872553.6 0 -1872553.6 4878042 398.46166 188.85447 58.275707 147.01533 -15.106476 23.261828 43 324576 0 214.96663 -1872553.6 0 -1872553.6 4878042 398.2755 188.55642 58.067974 146.95939 -15.23572 23.340111 44 324576 0 214.86679 -1872553.7 0 -1872553.7 4878042 398.03549 188.50846 58.056405 146.91184 -14.920877 23.130122 45 324576 0 214.65595 -1872553.7 0 -1872553.7 4878042 397.83378 188.29174 57.842338 147.00518 -15.054473 23.264634 46 324576 0 214.68514 -1872553.7 0 -1872553.7 4878042 397.8994 188.19204 57.963981 147.2066 -15.104222 23.416812 47 324576 0 214.51233 -1872553.7 0 -1872553.7 4878042 397.70195 187.97644 57.858597 147.25233 -15.156375 23.401127 48 324576 0 214.44127 -1872553.7 0 -1872553.7 4878042 397.49408 188.04802 57.781698 147.22032 -15.039109 23.328624 49 324576 0 214.51768 -1872553.7 0 -1872553.7 4878042 397.65031 188.00913 57.893599 147.16206 -15.115392 23.357996 50 324576 0 214.41856 -1872553.8 0 -1872553.8 4878042 397.45874 187.9876 57.809339 147.11361 -15.081262 23.37719 51 324576 0 214.33963 -1872553.8 0 -1872553.8 4878042 397.55902 187.67876 57.781097 147.03185 -15.253454 23.428421 52 324576 0 214.1967 -1872553.8 0 -1872553.8 4878042 397.4292 187.45863 57.70226 146.93698 -15.31235 23.509807 53 324576 0 214.01864 -1872553.8 0 -1872553.8 4878042 396.97795 187.50768 57.570301 146.92094 -15.126554 23.558298 54 324576 0 213.97978 -1872553.9 0 -1872553.9 4878042 396.96349 187.41484 57.561002 147.02249 -15.1451 23.475443 55 324576 0 213.97665 -1872553.9 0 -1872553.9 4878042 397.03973 187.31082 57.579383 147.128 -15.181263 23.418506 56 324576 0 213.87934 -1872553.9 0 -1872553.9 4878042 396.97248 187.1909 57.474633 147.24229 -15.164364 23.387325 57 324576 0 213.77456 -1872553.9 0 -1872553.9 4878042 396.79566 187.15261 57.375397 147.21556 -15.072842 23.445011 58 324576 0 213.59438 -1872553.9 0 -1872553.9 4878042 396.61331 186.89811 57.27171 147.1584 -15.143033 23.475502 59 324576 0 213.48394 -1872553.9 0 -1872553.9 4878042 396.38497 186.83022 57.236639 147.25304 -15.076772 23.477028 60 324576 0 213.29935 -1872553.9 0 -1872553.9 4878042 396.23754 186.59015 57.070358 147.22201 -15.058682 23.424148 61 324576 0 213.28012 -1872554 0 -1872554 4878042 396.1987 186.56104 57.080636 147.22088 -15.095456 23.482853 62 324576 0 213.28255 -1872554 0 -1872554 4878042 396.25661 186.49288 57.09817 147.22204 -15.173503 23.438357 63 324576 0 213.09965 -1872554 0 -1872554 4878042 396.0254 186.29491 56.978631 147.17643 -15.202438 23.472433 64 324576 0 212.98767 -1872554 0 -1872554 4878042 395.8326 186.17689 56.953515 147.17579 -15.231627 23.678041 65 324576 0 213.01386 -1872554.1 0 -1872554.1 4878042 396.0505 186.04721 56.943865 147.19919 -15.312778 23.600058 66 324576 0 212.61317 -1872554.1 0 -1872554.1 4878042 395.72732 185.63225 56.479933 147.1619 -15.129773 23.245877 67 324576 0 211.80575 -1872554.2 0 -1872554.2 4878042 394.56227 184.79673 56.058263 147.28791 -15.029906 23.236858 68 324576 0 211.5122 -1872554.2 0 -1872554.2 4878042 394.21425 184.3921 55.930243 147.3941 -15.012312 23.250001 69 324576 0 211.40685 -1872554.3 0 -1872554.3 4878042 394.29156 184.15979 55.769214 147.35278 -15.136875 23.280468 70 324576 0 211.49525 -1872554.3 0 -1872554.3 4878042 394.32659 184.26495 55.894221 147.40302 -15.152318 23.509079 71 324576 0 211.58188 -1872554.3 0 -1872554.3 4878042 394.44174 184.32572 55.978192 147.42154 -15.161529 23.543746 72 324576 0 211.57781 -1872554.3 0 -1872554.3 4878042 394.33571 184.39748 56.000245 147.43832 -15.242784 23.687715 73 324576 0 211.53015 -1872554.3 0 -1872554.3 4878042 394.31821 184.29629 55.975948 147.37865 -15.309406 23.682024 74 324576 0 211.57941 -1872554.3 0 -1872554.3 4878042 394.35262 184.37565 56.009961 147.37499 -15.19266 23.645995 75 324576 0 211.54667 -1872554.3 0 -1872554.3 4878042 394.40921 184.31211 55.918684 147.36896 -15.195319 23.672487 76 324576 0 211.32779 -1872554.4 0 -1872554.4 4878042 393.99241 184.26995 55.721018 147.35467 -14.698764 23.512583 77 324576 0 210.6051 -1872554.4 0 -1872554.4 4878042 393.27665 183.53208 55.006574 147.2153 -14.842424 23.644366 78 324576 0 210.17251 -1872554.5 0 -1872554.5 4878042 393.17844 182.49183 54.847259 147.14325 -15.29091 23.854315 79 324576 0 209.07577 -1872554.7 0 -1872554.7 4878042 392.53081 180.773 53.923508 147.59395 -15.764891 24.134084 80 324576 0 208.11573 -1872554.8 0 -1872554.8 4878042 391.27705 179.90926 53.160892 147.83159 -15.177803 24.239377 81 324576 0 207.52287 -1872555 0 -1872555 4878042 390.49174 179.22316 52.853698 147.89689 -14.680784 24.461618 82 324576 0 206.78387 -1872555.1 0 -1872555.1 4878042 389.61942 178.50886 52.223326 147.77725 -15.070044 24.597211 83 324576 0 206.20574 -1872555.1 0 -1872555.1 4878042 388.99988 177.64679 51.97054 147.49366 -15.03177 24.160522 84 324576 0 206.17029 -1872555.1 0 -1872555.1 4878042 388.95595 177.56971 51.985207 147.57087 -15.00504 24.253227 85 324576 0 206.26564 -1872555.1 0 -1872555.1 4878042 389.07637 177.70236 52.018183 147.7784 -15.063817 24.495878 86 324576 0 206.36624 -1872555.1 0 -1872555.1 4878042 389.14833 177.80832 52.142078 147.85427 -14.963124 24.514863 87 324576 0 206.39507 -1872555.1 0 -1872555.1 4878042 389.21226 177.77791 52.195031 147.8164 -14.991676 24.429991 88 324576 0 206.34581 -1872555.1 0 -1872555.1 4878042 389.15151 177.69278 52.193158 147.83451 -15.192686 24.480718 89 324576 0 206.37238 -1872555.2 0 -1872555.2 4878042 389.16428 177.6596 52.293242 147.88464 -15.150651 24.415432 90 324576 0 206.34284 -1872555.2 0 -1872555.2 4878042 389.10153 177.69187 52.23511 147.95123 -15.175145 24.534927 91 324576 0 206.39729 -1872555.2 0 -1872555.2 4878042 389.08332 177.78822 52.320349 147.97207 -15.023793 24.534344 92 324576 0 206.2972 -1872555.2 0 -1872555.2 4878042 389.01234 177.50131 52.377956 147.82722 -15.307754 24.457908 93 324576 0 206.19388 -1872555.2 0 -1872555.2 4878042 388.87295 177.35865 52.35004 147.76911 -15.47229 24.379937 94 324576 0 206.16898 -1872555.2 0 -1872555.2 4878042 388.77362 177.45259 52.28074 147.8443 -15.373957 24.375586 95 324576 0 206.2285 -1872555.2 0 -1872555.2 4878042 388.83914 177.55069 52.295678 147.91487 -15.293675 24.474963 96 324576 0 206.28205 -1872555.2 0 -1872555.2 4878042 388.83226 177.70415 52.309745 147.97446 -15.17385 24.453287 97 324576 0 206.30955 -1872555.2 0 -1872555.2 4878042 388.96894 177.70594 52.253767 147.97195 -15.244568 24.415308 98 324576 0 206.39399 -1872555.2 0 -1872555.2 4878042 389.08722 177.80566 52.2891 147.95745 -15.146801 24.280275 99 324576 0 206.35187 -1872555.2 0 -1872555.2 4878042 389.04824 177.8298 52.177568 147.9554 -15.175389 24.279166 100 324576 0 206.27629 -1872555.2 0 -1872555.2 4878042 388.98728 177.71442 52.12716 147.85964 -15.087181 24.249878 101 324576 0 206.17209 -1872555.2 0 -1872555.2 4878042 388.81373 177.66827 52.034277 147.76472 -15.03167 24.256557 102 324576 0 206.15607 -1872555.2 0 -1872555.2 4878042 388.73828 177.70793 52.022014 147.79677 -15.166003 24.289918 103 324576 0 206.20141 -1872555.2 0 -1872555.2 4878042 388.8564 177.64351 52.104337 147.80687 -15.294162 24.218233 104 324576 0 206.2307 -1872555.2 0 -1872555.2 4878042 388.94709 177.61012 52.134889 147.84423 -15.229699 24.221907 105 324576 0 206.27448 -1872555.2 0 -1872555.2 4878042 388.89642 177.76084 52.166178 147.94194 -15.116049 24.300433 106 324576 0 206.29391 -1872555.2 0 -1872555.2 4878042 388.87392 177.80191 52.205893 147.96044 -15.086723 24.326456 107 324576 0 206.22721 -1872555.2 0 -1872555.2 4878042 388.89546 177.62352 52.162645 147.89741 -15.183923 24.287837 108 324576 0 206.14796 -1872555.2 0 -1872555.2 4878042 388.81761 177.50645 52.119808 147.85027 -15.283384 24.232573 109 324576 0 206.15856 -1872555.2 0 -1872555.2 4878042 388.73759 177.58594 52.152154 147.8786 -15.265096 24.27052 110 324576 0 206.17976 -1872555.2 0 -1872555.2 4878042 388.74164 177.62519 52.172437 147.90299 -15.199163 24.335499 111 324576 0 206.17245 -1872555.3 0 -1872555.3 4878042 388.76761 177.59969 52.150041 147.89707 -15.163946 24.31087 112 324576 0 206.16577 -1872555.3 0 -1872555.3 4878042 388.74017 177.6016 52.155535 147.88773 -15.239299 24.294233 113 324576 0 206.16741 -1872555.3 0 -1872555.3 4878042 388.78215 177.53635 52.183733 147.8515 -15.342025 24.2551 114 324576 0 205.99573 -1872555.3 0 -1872555.3 4878042 388.67647 177.44316 51.867559 147.84441 -15.163309 24.168194 115 324576 0 205.79838 -1872555.3 0 -1872555.3 4878042 388.42388 177.52236 51.448912 147.82756 -14.958188 24.050624 116 324576 0 205.89908 -1872555.4 0 -1872555.4 4878042 388.33636 177.87294 51.487949 147.86176 -14.737701 24.007007 117 324576 0 205.52568 -1872555.4 0 -1872555.4 4878042 388.11952 177.38376 51.073766 147.71843 -14.88738 23.911816 118 324576 0 205.64966 -1872555.5 0 -1872555.5 4878042 388.13304 177.47796 51.337989 147.67944 -14.889399 23.786872 119 324576 0 205.61395 -1872555.5 0 -1872555.5 4878042 388.24919 177.27897 51.313706 147.68812 -15.132157 23.877639 120 324576 0 205.67409 -1872555.5 0 -1872555.5 4878042 388.26941 177.24127 51.511586 147.67912 -15.064954 23.786483 121 324576 0 205.59126 -1872555.5 0 -1872555.5 4878042 388.00793 177.24128 51.524562 147.69059 -15.208732 23.980166 122 324576 0 205.54026 -1872555.5 0 -1872555.5 4878042 387.90465 177.09963 51.616501 147.67978 -15.29724 24.066308 123 324576 0 205.52782 -1872555.5 0 -1872555.5 4878042 387.95718 177.02496 51.601316 147.69644 -15.254097 24.012358 124 324576 0 205.53473 -1872555.5 0 -1872555.5 4878042 387.98227 177.0441 51.577826 147.73973 -15.271852 24.015914 125 324576 0 205.624 -1872555.5 0 -1872555.5 4878042 388.13048 177.07055 51.670976 147.76049 -15.175556 23.918256 126 324576 0 205.64569 -1872555.5 0 -1872555.5 4878042 388.16808 177.07638 51.692618 147.79442 -15.195786 23.951641 127 324576 0 205.59851 -1872555.5 0 -1872555.5 4878042 388.05882 177.07035 51.666352 147.79932 -15.220538 24.004753 128 324576 0 205.50873 -1872555.5 0 -1872555.5 4878042 387.92818 176.95711 51.640906 147.77311 -15.276224 24.084861 129 324576 0 205.32263 -1872555.5 0 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378.47822 161.85833 42.368916 148.63239 -15.397295 24.011325 704 324576 0 194.23463 -1872557.2 0 -1872557.2 4878042 378.47699 161.8579 42.368996 148.63129 -15.387189 24.015071 705 324576 0 194.23227 -1872557.2 0 -1872557.2 4878042 378.47506 161.85638 42.36539 148.6311 -15.387237 24.01791 706 324576 0 194.23171 -1872557.2 0 -1872557.2 4878042 378.47424 161.85699 42.36391 148.63162 -15.393563 24.012525 707 324576 0 194.23283 -1872557.2 0 -1872557.2 4878042 378.47818 161.85454 42.365761 148.6303 -15.390071 24.011051 708 324576 0 194.2333 -1872557.2 0 -1872557.2 4878042 378.48014 161.8549 42.364855 148.63132 -15.396366 24.00992 709 324576 0 194.23558 -1872557.2 0 -1872557.2 4878042 378.4798 161.85946 42.367491 148.63292 -15.393078 24.007583 710 324576 0 194.23249 -1872557.2 0 -1872557.2 4878042 378.47857 161.85489 42.364004 148.63343 -15.39073 24.01709 711 324576 0 194.23158 -1872557.2 0 -1872557.2 4878042 378.47776 161.85365 42.363345 148.63418 -15.387712 24.020515 712 324576 0 194.23398 -1872557.2 0 -1872557.2 4878042 378.47714 161.85829 42.366505 148.63502 -15.387573 24.012772 713 324576 0 194.23134 -1872557.2 0 -1872557.2 4878042 378.47504 161.85577 42.36322 148.63449 -15.395655 24.011689 714 324576 0 194.2322 -1872557.2 0 -1872557.2 4878042 378.47784 161.85335 42.36542 148.63239 -15.391782 24.008002 715 324576 0 194.22952 -1872557.2 0 -1872557.2 4878042 378.47725 161.84884 42.362476 148.63066 -15.393949 24.010543 716 324576 0 194.22909 -1872557.2 0 -1872557.2 4878042 378.47129 161.85461 42.361374 148.63319 -15.395639 24.011501 717 324576 0 194.23158 -1872557.2 0 -1872557.2 4878042 378.47698 161.85246 42.365314 148.63233 -15.383846 24.012407 718 324576 0 194.22949 -1872557.2 0 -1872557.2 4878042 378.47892 161.84745 42.362115 148.63353 -15.384877 24.018599 719 324576 0 194.22753 -1872557.2 0 -1872557.2 4878042 378.47128 161.85253 42.358775 148.63719 -15.397949 24.011512 720 324576 0 194.22948 -1872557.2 0 -1872557.2 4878042 378.47918 161.84642 42.362852 148.63378 -15.391525 24.00289 721 324576 0 194.22621 -1872557.2 0 -1872557.2 4878042 378.48361 161.83577 42.359261 148.63099 -15.392489 24.00629 722 324576 0 194.2211 -1872557.2 0 -1872557.2 4878042 378.47021 161.8412 42.351887 148.63541 -15.400979 24.013272 723 324576 0 194.22325 -1872557.2 0 -1872557.2 4878042 378.4689 161.84487 42.355991 148.63569 -15.392467 24.008988 724 324576 0 194.22171 -1872557.2 0 -1872557.2 4878042 378.47302 161.83723 42.354893 148.63353 -15.391199 24.013101 725 324576 0 194.22175 -1872557.2 0 -1872557.2 4878042 378.47143 161.83875 42.355057 148.63432 -15.392473 24.013634 726 324576 0 194.22333 -1872557.2 0 -1872557.2 4878042 378.46872 161.84498 42.356283 148.63619 -15.3943 24.009602 727 324576 0 194.22333 -1872557.2 0 -1872557.2 4878042 378.47474 161.8397 42.355543 148.63462 -15.393005 24.011304 728 324576 0 194.2255 -1872557.2 0 -1872557.2 4878042 378.47855 161.84021 42.357737 148.63476 -15.385608 24.009375 729 324576 0 194.21876 -1872557.2 0 -1872557.2 4878042 378.45992 161.84748 42.348894 148.64197 -15.398006 24.007172 730 324576 0 194.2045 -1872557.2 0 -1872557.2 4878042 378.4621 161.81062 42.340786 148.63404 -15.380444 24.01411 731 324576 0 194.17582 -1872557.2 0 -1872557.2 4878042 378.43384 161.78361 42.310014 148.63963 -15.405142 24.031278 732 324576 0 194.11676 -1872557.2 0 -1872557.2 4878042 378.35992 161.73827 42.25209 148.66435 -15.440997 23.99921 733 324576 0 194.00048 -1872557.2 0 -1872557.2 4878042 378.35323 161.50002 42.148191 148.67193 -15.361137 23.959896 734 324576 0 193.83069 -1872557.2 0 -1872557.2 4878042 378.25654 161.28799 41.947526 148.74628 -15.36814 24.013136 735 324576 0 193.79788 -1872557.2 0 -1872557.2 4878042 378.19089 161.2934 41.909362 148.78386 -15.372328 23.995707 736 324576 0 193.78757 -1872557.2 0 -1872557.2 4878042 378.18868 161.26687 41.907166 148.77421 -15.368112 23.987872 737 324576 0 193.77214 -1872557.2 0 -1872557.2 4878042 378.17045 161.25171 41.894246 148.77222 -15.386186 24.000614 738 324576 0 193.77016 -1872557.2 0 -1872557.2 4878042 378.17643 161.23346 41.900589 148.76405 -15.373445 23.988195 739 324576 0 193.75617 -1872557.2 0 -1872557.2 4878042 378.17059 161.20687 41.891053 148.75875 -15.387916 23.995957 740 324576 0 193.75829 -1872557.2 0 -1872557.2 4878042 378.16864 161.21523 41.89101 148.76237 -15.391675 24.001608 741 324576 0 193.76468 -1872557.2 0 -1872557.2 4878042 378.17851 161.21711 41.898416 148.76192 -15.383393 23.997693 742 324576 0 193.76247 -1872557.2 0 -1872557.2 4878042 378.17784 161.21433 41.895225 148.76299 -15.390967 24.00434 743 324576 0 193.76937 -1872557.2 0 -1872557.2 4878042 378.18809 161.21111 41.908908 148.76094 -15.378335 23.999567 744 324576 0 193.76405 -1872557.2 0 -1872557.2 4878042 378.19229 161.19263 41.907215 148.75915 -15.391556 24.012711 745 324576 0 193.7618 -1872557.2 0 -1872557.2 4878042 378.188 161.19051 41.906879 148.75868 -15.392018 24.012508 746 324576 0 193.76076 -1872557.2 0 -1872557.2 4878042 378.18751 161.18841 41.906357 148.75805 -15.392115 24.012767 747 324576 0 193.75892 -1872557.2 0 -1872557.2 4878042 378.18582 161.18659 41.904352 148.75781 -15.39304 24.013906 748 324576 0 193.75872 -1872557.2 0 -1872557.2 4878042 378.18245 161.18885 41.904866 148.75811 -15.390193 24.012395 749 324576 0 193.75733 -1872557.2 0 -1872557.2 4878042 378.18034 161.18846 41.903202 148.7582 -15.392021 24.013467 750 324576 0 193.75797 -1872557.2 0 -1872557.2 4878042 378.18185 161.18817 41.9039 148.75795 -15.391717 24.012959 751 324576 0 193.7584 -1872557.2 0 -1872557.2 4878042 378.18111 161.19 41.904107 148.75867 -15.392023 24.013292 752 324576 0 193.75954 -1872557.2 0 -1872557.2 4878042 378.18316 161.19068 41.904777 148.75882 -15.392038 24.013035 753 324576 0 193.76041 -1872557.2 0 -1872557.2 4878042 378.18368 161.19226 41.905296 148.75917 -15.391433 24.012578 754 324576 0 193.75873 -1872557.2 0 -1872557.2 4878042 378.18124 161.19153 41.903415 148.75904 -15.392367 24.012191 755 324576 0 193.75726 -1872557.2 0 -1872557.2 4878042 378.18058 161.18906 41.902138 148.758 -15.391834 24.010461 756 324576 0 193.75567 -1872557.2 0 -1872557.2 4878042 378.17901 161.18792 41.900077 148.7579 -15.392935 24.011128 757 324576 0 193.75536 -1872557.2 0 -1872557.2 4878042 378.1786 161.18724 41.900242 148.7572 -15.389725 24.007773 758 324576 0 193.75287 -1872557.2 0 -1872557.2 4878042 378.17834 161.18327 41.896999 148.75636 -15.391858 24.007157 759 324576 0 193.75183 -1872557.2 0 -1872557.2 4878042 378.1795 161.18145 41.894544 148.75653 -15.397702 24.008819 760 324576 0 193.75393 -1872557.2 0 -1872557.2 4878042 378.18068 161.18381 41.897309 148.75671 -15.394979 24.00318 761 324576 0 193.7524 -1872557.2 0 -1872557.2 4878042 378.17675 161.18467 41.895775 148.75779 -15.394281 24.004199 762 324576 0 193.75176 -1872557.2 0 -1872557.2 4878042 378.17725 161.18304 41.894996 148.75778 -15.393776 24.006327 763 324576 0 193.75008 -1872557.2 0 -1872557.2 4878042 378.17489 161.1812 41.894158 148.75757 -15.392236 24.006178 764 324576 0 193.74828 -1872557.2 0 -1872557.2 4878042 378.17181 161.18047 41.892572 148.75778 -15.394107 24.006604 765 324576 0 193.74882 -1872557.2 0 -1872557.2 4878042 378.1734 161.17956 41.893488 148.75732 -15.394203 24.005453 766 324576 0 193.74927 -1872557.2 0 -1872557.2 4878042 378.17525 161.17899 41.893553 148.75778 -15.395574 24.007663 767 324576 0 193.74976 -1872557.2 0 -1872557.2 4878042 378.17296 161.18158 41.894749 148.75884 -15.392479 24.0074 768 324576 0 193.75081 -1872557.2 0 -1872557.2 4878042 378.17496 161.18197 41.895515 148.75994 -15.392526 24.009782 769 324576 0 193.75339 -1872557.2 0 -1872557.2 4878042 378.1804 161.18153 41.898255 148.76169 -15.39133 24.014452 770 324576 0 193.75127 -1872557.2 0 -1872557.2 4878042 378.17654 161.17944 41.897843 148.76307 -15.390717 24.014611 771 324576 0 193.75067 -1872557.2 0 -1872557.2 4878042 378.17814 161.17684 41.897031 148.7629 -15.393152 24.015197 772 324576 0 193.7505 -1872557.2 0 -1872557.2 4878042 378.17737 161.17704 41.897089 148.76309 -15.390949 24.016233 773 324576 0 193.74901 -1872557.2 0 -1872557.2 4878042 378.17635 161.1752 41.895461 148.76294 -15.391328 24.01651 774 324576 0 193.75074 -1872557.2 0 -1872557.2 4878042 378.1787 161.17653 41.896986 148.76287 -15.389751 24.014262 775 324576 0 193.75098 -1872557.2 0 -1872557.2 4878042 378.17975 161.1765 41.896686 148.76279 -15.389689 24.013537 776 324576 0 193.74854 -1872557.2 0 -1872557.2 4878042 378.17749 161.17413 41.894006 148.76262 -15.391406 24.015386 777 324576 0 193.74799 -1872557.2 0 -1872557.2 4878042 378.17668 161.17335 41.89394 148.76218 -15.390395 24.014432 778 324576 0 193.74925 -1872557.2 0 -1872557.2 4878042 378.17824 161.17467 41.894849 148.76233 -15.391535 24.013576 779 324576 0 193.74929 -1872557.2 0 -1872557.2 4878042 378.17839 161.17508 41.894398 148.76248 -15.393574 24.013687 780 324576 0 193.74658 -1872557.2 0 -1872557.2 4878042 378.17437 161.17298 41.892387 148.762 -15.391473 24.013947 781 324576 0 193.74642 -1872557.2 0 -1872557.2 4878042 378.17298 161.17366 41.892621 148.76181 -15.388528 24.012215 782 324576 0 193.74725 -1872557.2 0 -1872557.2 4878042 378.17418 161.17501 41.892554 148.76219 -15.391209 24.012091 783 324576 0 193.74677 -1872557.2 0 -1872557.2 4878042 378.17378 161.17448 41.892046 148.76212 -15.392021 24.012279 784 324576 0 193.74633 -1872557.2 0 -1872557.2 4878042 378.1735 161.17338 41.892105 148.76159 -15.391115 24.011212 785 324576 0 193.7451 -1872557.2 0 -1872557.2 4878042 378.1732 161.17163 41.890477 148.76138 -15.393584 24.01183 786 324576 0 193.74519 -1872557.2 0 -1872557.2 4878042 378.17335 161.17172 41.890518 148.76138 -15.393437 24.011538 787 324576 0 193.74564 -1872557.2 0 -1872557.2 4878042 378.17353 161.17229 41.891103 148.76142 -15.392316 24.011178 788 324576 0 193.74566 -1872557.2 0 -1872557.2 4878042 378.17358 161.17234 41.89106 148.76147 -15.392423 24.011297 789 324576 0 193.74624 -1872557.2 0 -1872557.2 4878042 378.17431 161.17332 41.891085 148.76196 -15.392891 24.012117 790 324576 0 193.74681 -1872557.2 0 -1872557.2 4878042 378.17452 161.17407 41.891834 148.76204 -15.391612 24.011578 791 324576 0 193.74624 -1872557.2 0 -1872557.2 4878042 378.17392 161.17329 41.891525 148.76178 -15.391728 24.011316 792 324576 0 193.74619 -1872557.2 0 -1872557.2 4878042 378.17391 161.17321 41.891447 148.76178 -15.391875 24.011359 793 324576 0 193.74619 -1872557.2 0 -1872557.2 4878042 378.17391 161.17321 41.891447 148.76178 -15.391875 24.011359 Loop time of 4769.7 on 4 procs for 793 steps with 324576 atoms 99.7% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1872539.97303295 -1872557.22233954 -1872557.22233954 Force two-norm initial, final = 15.56981 0.0025834919 Force max component initial, final = 1.019077 0.00011894213 Final line search alpha, max atom move = 0.0009765625 1.1615442e-07 Iterations, force evaluations = 793 3847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4603.7 | 4649.8 | 4675.6 | 42.4 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 87.255 | 113.04 | 159.13 | 271.2 | 2.37 Output | 0.74921 | 0.75596 | 0.77341 | 1.2 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.072 | | | 0.13 Nlocal: 81144 ave 81888 max 80400 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 27508.8 ave 28246 max 26773 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 3.40813e+06 ave 3.43939e+06 max 3.37685e+06 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 13632528 Ave neighs/atom = 42.001035 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 = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 84 126 26 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 793 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) = 46.53 | 46.55 | 46.58 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 793 324576 0 193.74619 -1872557.2 0 -1872557.2 4878042 378.17391 161.17321 41.891447 148.76178 -15.391875 24.011359 794 324576 0 -23.839191 -1872557.3 0 -1872557.3 4878416.8 123.59992 -48.596126 -146.52136 151.1953 11.227483 5.9527922 795 324576 0 7.4188739 -1872557.3 0 -1872557.3 4878362.7 75.25896 -1.0064518 -51.995886 153.6092 -48.937497 -31.26863 796 324576 0 13.748219 -1872557.3 0 -1872557.3 4878351.8 43.604038 12.710304 -15.069683 152.66813 0.81513109 -3.9182787 797 324576 0 -101.53002 -1872557.3 0 -1872557.3 4878550.2 -105.35526 -100.79066 -98.444137 120.07296 -4.3533186 25.377754 798 324576 0 12.166566 -1872557.4 0 -1872557.4 4878354.1 -15.227171 13.991369 37.7355 85.560281 -3.7387411 2.1131375 799 324576 0 -25.275001 -1872557.4 0 -1872557.4 4878418.6 -29.373348 -25.10897 -21.342684 60.334268 27.77386 -2.611707 800 324576 0 -34.336565 -1872557.4 0 -1872557.4 4878434.2 -15.721116 -35.734886 -51.553694 35.268404 4.9317846 -18.848726 801 324576 0 -4.4555002 -1872557.4 0 -1872557.4 4878382.6 13.1442 -5.6995341 -20.811167 32.964038 -1.1597285 -5.5655641 802 324576 0 6.3463828 -1872557.4 0 -1872557.4 4878364 16.834093 5.748578 -3.5435227 31.979804 7.3728951 9.4504829 803 324576 0 11.296253 -1872557.4 0 -1872557.4 4878355.4 9.5996353 11.763419 12.525705 29.679933 -6.1856964 9.2144323 804 324576 0 -2.6373408 -1872557.4 0 -1872557.4 4878379.4 -12.198079 -1.5666348 5.8526911 26.468167 -1.0222295 -0.14773039 805 324576 0 9.6976222 -1872557.4 0 -1872557.4 4878358.2 9.7950098 9.6361647 9.661692 19.344639 10.069505 2.4574861 806 324576 0 13.177088 -1872557.4 0 -1872557.4 4878352.2 22.222363 12.093033 5.2158677 12.391104 4.5204031 -1.3659702 807 324576 0 5.4418329 -1872557.4 0 -1872557.4 4878365.5 13.604941 4.4902821 -1.7697243 12.350751 -0.32816842 -1.9775752 808 324576 0 -5.1743664 -1872557.4 0 -1872557.4 4878383.8 0.27383703 -5.7311986 -10.065738 12.15934 1.7981003 2.2182733 809 324576 0 -5.9909237 -1872557.4 0 -1872557.4 4878385.2 -4.2433188 -6.0276668 -7.7017855 11.712007 -2.6534095 0.73631117 810 324576 0 0.74649476 -1872557.4 0 -1872557.4 4878373.5 -0.17901156 1.0561968 1.3622991 11.045726 0.37777889 0.60039624 811 324576 0 0.3923638 -1872557.4 0 -1872557.4 4878374.2 -0.47580688 0.53390053 1.1189978 8.5658124 -2.5517169 -3.7138386 812 324576 0 -0.93347898 -1872557.4 0 -1872557.4 4878376.4 -1.3292768 -1.1421599 -0.32900025 3.4847793 2.1170068 -2.6669038 813 324576 0 -0.29952787 -1872557.4 0 -1872557.4 4878375.3 -0.30738464 -0.61350168 0.022302718 0.89017938 -0.27600879 -0.081828591 814 324576 0 -0.12137518 -1872557.4 0 -1872557.4 4878375 -0.11829128 -0.40183048 0.15599624 0.80481334 -0.042452319 0.10725792 815 324576 0 0.25546242 -1872557.4 0 -1872557.4 4878374.4 0.26603131 0.15953181 0.34082414 0.70487197 0.12958571 -0.1556175 816 324576 0 0.25546242 -1872557.4 0 -1872557.4 4878374.4 0.26603131 0.15953181 0.34082414 0.70487197 0.12958571 -0.1556175 Loop time of 141.335 on 4 procs for 23 steps with 324576 atoms 99.7% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1872557.22233954 -1872557.39077334 -1872557.39077334 Force two-norm initial, final = 1336.7962 3.2203996 Force max component initial, final = 1151.4014 1.9735128 Final line search alpha, max atom move = 1.3640888e-09 2.6920468e-09 Iterations, force evaluations = 23 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.36 | 137.8 | 138.65 | 7.4 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2251 | 2.0762 | 3.5267 | 60.6 | 1.47 Output | 0.015615 | 0.015784 | 0.016265 | 0.2 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.443 | | | 1.02 Nlocal: 81144 ave 81696 max 80592 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 27526.8 ave 28235 max 26814 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 3.40812e+06 ave 3.43128e+06 max 3.38496e+06 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 13632480 Ave neighs/atom = 42.000887 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 1:21:56