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 (215.64393 323.25916 64.738918) with tilt (0 -0.3744431 0) 2 by 2 by 1 MPI processor grid reading atoms ... 413400 atoms reading velocities ... 413400 velocities read_data CPU = 1.769 seconds Changing box ... triclinic box = (0 0 0) to (215.64393 323.25916 64.738918) with tilt (0 -0.3744431 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_020840179467_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 = 67 100 20 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) = 75.74 | 75.97 | 76.2 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 413400 0 267.4267 -1839485.1 0 -1839485.1 4512877.3 419.1916 236.10372 146.98479 144.8803 3.5272474 -1.0633608 1 413400 0 261.42351 -1839487.2 0 -1839487.2 4512877.3 415.69916 230.05884 138.51253 149.16742 3.7279563 -1.2342917 2 413400 0 258.61882 -1839488.5 0 -1839488.5 4512877.3 412.39714 225.71803 137.74129 150.63836 4.7666051 -2.1905798 3 413400 0 255.53541 -1839489.7 0 -1839489.7 4512877.3 409.00802 222.09068 135.50751 152.33352 5.5380583 -3.0769937 4 413400 0 253.97495 -1839490.5 0 -1839490.5 4512877.3 406.02478 219.67589 136.22418 152.04895 6.5948312 -4.1567376 5 413400 0 250.75563 -1839491.5 0 -1839491.5 4512877.3 401.46875 216.19053 134.60761 154.02148 8.1936424 -6.1464863 6 413400 0 248.3346 -1839491.9 0 -1839491.9 4512877.3 397.81947 213.46119 133.72315 155.61468 10.024406 -8.0794363 7 413400 0 247.63306 -1839492.4 0 -1839492.4 4512877.3 397.12928 212.48813 133.28175 155.51598 10.370801 -8.2618387 8 413400 0 247.07968 -1839492.7 0 -1839492.7 4512877.3 397.19633 212.08702 131.95569 156.30938 10.694635 -8.4395738 9 413400 0 246.63167 -1839492.8 0 -1839492.8 4512877.3 396.68406 211.96183 131.24913 156.6597 10.765211 -8.493406 10 413400 0 246.4679 -1839493 0 -1839493 4512877.3 395.82739 211.94421 131.63209 156.32452 11.043201 -8.7344725 11 413400 0 246.20449 -1839493.2 0 -1839493.2 4512877.3 394.87996 212.09813 131.63537 156.21277 11.363757 -9.0529278 12 413400 0 245.2083 -1839493.6 0 -1839493.6 4512877.3 393.28485 212.07437 130.26569 157.07225 12.296972 -9.8092569 13 413400 0 244.5912 -1839493.8 0 -1839493.8 4512877.3 392.56055 211.51234 129.7007 157.70241 12.801789 -10.177923 14 413400 0 243.96332 -1839493.9 0 -1839493.9 4512877.3 392.1304 210.92229 128.83728 158.61238 13.036362 -10.286651 15 413400 0 243.47354 -1839494.1 0 -1839494.1 4512877.3 391.27671 210.20015 128.94376 159.0227 13.378746 -10.438521 16 413400 0 243.04007 -1839494.2 0 -1839494.2 4512877.3 390.31045 209.56585 129.24392 159.24446 13.570449 -10.488883 17 413400 0 242.14906 -1839494.4 0 -1839494.4 4512877.3 388.6459 208.70384 129.09744 160.29982 14.164251 -10.762786 18 413400 0 241.49491 -1839494.4 0 -1839494.4 4512877.3 387.41764 207.96299 129.10409 161.40633 14.628864 -11.002034 19 413400 0 241.20018 -1839494.6 0 -1839494.6 4512877.3 387.11442 207.5765 128.90961 161.65456 14.641113 -11.00638 20 413400 0 240.95745 -1839494.7 0 -1839494.7 4512877.3 387.0638 207.48283 128.32572 161.965 14.654367 -11.013427 21 413400 0 240.81918 -1839494.7 0 -1839494.7 4512877.3 387.0414 207.43754 127.97859 162.11499 14.59457 -10.968932 22 413400 0 240.78826 -1839494.8 0 -1839494.8 4512877.3 386.87707 207.44881 128.0389 162.0518 14.607312 -10.948146 23 413400 0 240.71645 -1839494.8 0 -1839494.8 4512877.3 386.7613 207.47836 127.90969 162.09831 14.652805 -10.94216 24 413400 0 240.62029 -1839494.8 0 -1839494.8 4512877.3 386.71865 207.40366 127.73856 162.21024 14.674749 -10.894092 25 413400 0 240.57883 -1839494.8 0 -1839494.8 4512877.3 386.72154 207.29441 127.72054 162.30252 14.723332 -10.823225 26 413400 0 239.94549 -1839495 0 -1839495 4512877.3 386.83015 206.65065 126.35569 163.7211 15.221016 -10.298661 27 413400 0 239.26589 -1839495.1 0 -1839495.1 4512877.3 387.02817 205.46753 125.30197 165.61206 16.099575 -9.1665456 28 413400 0 238.92481 -1839495.3 0 -1839495.3 4512877.3 386.79844 204.44548 125.5305 166.19222 16.633056 -8.5242078 29 413400 0 238.25723 -1839495.4 0 -1839495.4 4512877.3 386.67552 202.92378 125.17239 167.48106 17.152586 -7.874906 30 413400 0 237.30567 -1839495.8 0 -1839495.8 4512877.3 386.59689 199.86418 125.45595 170.33894 18.003431 -6.9398281 31 413400 0 236.57829 -1839495.9 0 -1839495.9 4512877.3 386.68381 197.83207 125.21899 172.50021 18.18377 -6.7223781 32 413400 0 236.19758 -1839496 0 -1839496 4512877.3 386.5096 197.20938 124.87375 173.01249 18.171007 -6.7191323 33 413400 0 235.67696 -1839496.1 0 -1839496.1 4512877.3 386.22684 196.19974 124.6043 173.03918 17.868149 -7.1261079 34 413400 0 235.09739 -1839496.2 0 -1839496.2 4512877.3 385.99217 195.2634 124.03659 173.164 17.568213 -7.4398937 35 413400 0 234.9239 -1839496.2 0 -1839496.2 4512877.3 385.94707 194.99552 123.82911 173.23815 17.546572 -7.484778 36 413400 0 234.93639 -1839496.3 0 -1839496.3 4512877.3 386.03349 194.81024 123.96544 173.22304 17.523534 -7.5766429 37 413400 0 234.87847 -1839496.3 0 -1839496.3 4512877.3 386.10633 194.6324 123.89667 173.28638 17.495993 -7.6402873 38 413400 0 234.74858 -1839496.3 0 -1839496.3 4512877.3 386.27887 194.22095 123.74594 173.4156 17.332024 -7.8721904 39 413400 0 234.68393 -1839496.4 0 -1839496.4 4512877.3 386.47144 193.67465 123.90569 173.45836 17.123972 -8.2254368 40 413400 0 234.33239 -1839496.4 0 -1839496.4 4512877.3 386.99185 192.41219 123.59314 173.86343 16.613697 -9.0588872 41 413400 0 234.10228 -1839496.5 0 -1839496.5 4512877.3 387.43674 191.35854 123.51155 174.10346 16.201369 -9.7117138 42 413400 0 234.00292 -1839496.5 0 -1839496.5 4512877.3 387.49476 190.90977 123.60423 174.06706 16.022242 -9.9545147 43 413400 0 233.92276 -1839496.5 0 -1839496.5 4512877.3 387.58612 190.65782 123.52432 174.13287 15.941012 -10.066509 44 413400 0 233.80525 -1839496.5 0 -1839496.5 4512877.3 387.69595 190.40557 123.31422 174.30456 15.886208 -10.144754 45 413400 0 233.78788 -1839496.5 0 -1839496.5 4512877.3 387.72011 190.30254 123.341 174.31393 15.858287 -10.178524 46 413400 0 233.75962 -1839496.5 0 -1839496.5 4512877.3 387.78598 190.07083 123.42205 174.29002 15.804372 -10.220651 47 413400 0 233.66646 -1839496.6 0 -1839496.6 4512877.3 387.97064 189.6728 123.35595 174.39907 15.697913 -10.312267 48 413400 0 233.52379 -1839496.6 0 -1839496.6 4512877.3 388.19172 189.16788 123.21175 174.63575 15.593724 -10.411405 49 413400 0 233.50908 -1839496.6 0 -1839496.6 4512877.3 388.2519 189.05001 123.22534 174.67963 15.556387 -10.434204 50 413400 0 233.39682 -1839496.6 0 -1839496.6 4512877.3 388.50186 188.5954 123.09319 174.90936 15.36893 -10.554636 51 413400 0 233.19458 -1839496.6 0 -1839496.6 4512877.3 388.95394 187.72789 122.9019 175.28108 15.013482 -10.776061 52 413400 0 233.15672 -1839496.7 0 -1839496.7 4512877.3 388.96546 187.52354 122.98116 175.2552 14.926451 -10.818281 53 413400 0 233.10203 -1839496.7 0 -1839496.7 4512877.3 388.88209 187.45422 122.96977 175.19908 14.866558 -10.835784 54 413400 0 233.07436 -1839496.7 0 -1839496.7 4512877.3 388.85839 187.38093 122.98377 175.15487 14.826278 -10.841901 55 413400 0 233.04851 -1839496.7 0 -1839496.7 4512877.3 388.87867 187.32139 122.94549 175.19488 14.802317 -10.848147 56 413400 0 232.99197 -1839496.7 0 -1839496.7 4512877.3 388.87837 187.24159 122.85594 175.26094 14.743959 -10.865367 57 413400 0 232.92264 -1839496.7 0 -1839496.7 4512877.3 388.88304 187.10045 122.78443 175.32008 14.637595 -10.89235 58 413400 0 232.91391 -1839496.7 0 -1839496.7 4512877.3 388.85876 187.05043 122.83255 175.28671 14.576759 -10.912325 59 413400 0 232.88517 -1839496.7 0 -1839496.7 4512877.3 388.80786 187.01118 122.83648 175.28109 14.494224 -10.943124 60 413400 0 232.85073 -1839496.7 0 -1839496.7 4512877.3 388.78838 186.91034 122.85349 175.30743 14.351382 -10.988911 61 413400 0 232.81611 -1839496.7 0 -1839496.7 4512877.3 388.82701 186.76953 122.85178 175.38992 14.229062 -11.019119 62 413400 0 232.71355 -1839496.7 0 -1839496.7 4512877.3 388.86495 186.57968 122.69601 175.59173 14.053863 -11.065576 63 413400 0 232.6083 -1839496.7 0 -1839496.7 4512877.3 388.90491 186.36152 122.55847 175.76308 13.854311 -11.107371 64 413400 0 232.38537 -1839496.8 0 -1839496.8 4512877.3 388.88535 185.74063 122.53014 175.90846 13.270208 -11.19605 65 413400 0 231.91969 -1839496.8 0 -1839496.8 4512877.3 388.82358 184.61152 122.32397 176.25091 12.097652 -11.398558 66 413400 0 231.62143 -1839496.9 0 -1839496.9 4512877.3 388.78429 184.03518 122.04482 176.55404 11.572534 -11.501642 67 413400 0 231.46821 -1839496.9 0 -1839496.9 4512877.3 388.81092 183.7328 121.86092 176.82289 11.381052 -11.519076 68 413400 0 231.42669 -1839496.9 0 -1839496.9 4512877.3 388.80571 183.66601 121.80835 176.89067 11.326914 -11.522476 69 413400 0 231.40904 -1839496.9 0 -1839496.9 4512877.3 388.75766 183.66338 121.80608 176.87404 11.320365 -11.51866 70 413400 0 231.40666 -1839496.9 0 -1839496.9 4512877.3 388.73526 183.65979 121.82492 176.8574 11.313633 -11.508414 71 413400 0 231.40458 -1839496.9 0 -1839496.9 4512877.3 388.73497 183.65393 121.82483 176.86779 11.310988 -11.500727 72 413400 0 231.38126 -1839496.9 0 -1839496.9 4512877.3 388.70115 183.64457 121.79808 176.93085 11.291012 -11.46466 73 413400 0 231.36436 -1839496.9 0 -1839496.9 4512877.3 388.68486 183.61611 121.79212 176.96091 11.267437 -11.43185 74 413400 0 231.33963 -1839496.9 0 -1839496.9 4512877.3 388.64388 183.59478 121.78023 176.9966 11.234959 -11.386888 75 413400 0 231.30448 -1839496.9 0 -1839496.9 4512877.3 388.59425 183.56641 121.75277 177.0986 11.1777 -11.307467 76 413400 0 231.26202 -1839496.9 0 -1839496.9 4512877.3 388.56055 183.52207 121.70343 177.21181 11.100078 -11.222991 77 413400 0 231.22252 -1839497 0 -1839497 4512877.3 388.54027 183.46869 121.65861 177.25057 11.045559 -11.189163 78 413400 0 231.21783 -1839497 0 -1839497 4512877.3 388.51723 183.46228 121.67398 177.23805 11.019886 -11.191554 79 413400 0 231.16689 -1839497 0 -1839497 4512877.3 388.46466 183.44121 121.59481 177.26942 10.90951 -11.219797 80 413400 0 231.11828 -1839497 0 -1839497 4512877.3 388.42633 183.39077 121.53776 177.29058 10.74233 -11.263259 81 413400 0 231.09082 -1839497 0 -1839497 4512877.3 388.36164 183.37594 121.5349 177.28227 10.636684 -11.278733 82 413400 0 230.98564 -1839497 0 -1839497 4512877.3 388.22456 183.28026 121.45209 177.32358 10.297551 -11.324058 83 413400 0 230.83018 -1839497 0 -1839497 4512877.3 388.05265 183.12351 121.3144 177.41371 9.8728053 -11.370463 84 413400 0 230.78928 -1839497 0 -1839497 4512877.3 387.94104 183.11032 121.31647 177.43435 9.7446256 -11.369218 85 413400 0 230.73962 -1839497 0 -1839497 4512877.3 387.88857 183.06463 121.26567 177.52044 9.6194398 -11.354528 86 413400 0 230.66355 -1839497 0 -1839497 4512877.3 387.83199 183.00016 121.15851 177.66301 9.4699074 -11.331145 87 413400 0 230.65825 -1839497 0 -1839497 4512877.3 387.76254 182.99724 121.21497 177.65102 9.4055768 -11.304696 88 413400 0 230.64392 -1839497 0 -1839497 4512877.3 387.75433 182.9631 121.21434 177.65596 9.3548215 -11.267476 89 413400 0 230.61868 -1839497.1 0 -1839497.1 4512877.3 387.74466 182.92074 121.19065 177.67988 9.301903 -11.215728 90 413400 0 230.58916 -1839497.1 0 -1839497.1 4512877.3 387.70625 182.86435 121.19687 177.739 9.1953979 -11.061596 91 413400 0 230.53311 -1839497.1 0 -1839497.1 4512877.3 387.69512 182.80778 121.09643 177.83579 9.0998145 -10.943954 92 413400 0 230.4832 -1839497.1 0 -1839497.1 4512877.3 387.68255 182.76239 121.00466 177.873 9.0700397 -10.937815 93 413400 0 230.4779 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177.81167 8.387507 -10.992943 102 413400 0 230.19933 -1839497.1 0 -1839497.1 4512877.3 387.4394 182.41212 120.74648 177.85721 8.2954091 -10.986089 103 413400 0 230.18901 -1839497.1 0 -1839497.1 4512877.3 387.40627 182.40605 120.75473 177.85146 8.268011 -10.978091 104 413400 0 230.18723 -1839497.1 0 -1839497.1 4512877.3 387.41006 182.3878 120.76384 177.84099 8.268661 -10.969016 105 413400 0 230.1857 -1839497.1 0 -1839497.1 4512877.3 387.41297 182.37583 120.76831 177.84181 8.2792551 -10.94948 106 413400 0 230.17968 -1839497.1 0 -1839497.1 4512877.3 387.43582 182.33992 120.76329 177.87521 8.296887 -10.905018 107 413400 0 230.15728 -1839497.1 0 -1839497.1 4512877.3 387.46967 182.28243 120.71974 177.95702 8.3398812 -10.803638 108 413400 0 230.14744 -1839497.1 0 -1839497.1 4512877.3 387.47059 182.26222 120.7095 177.97201 8.3401501 -10.780397 109 413400 0 230.13917 -1839497.1 0 -1839497.1 4512877.3 387.44707 182.26044 120.71001 177.96192 8.3164045 -10.787406 110 413400 0 230.11861 -1839497.1 0 -1839497.1 4512877.3 387.40649 182.25393 120.69542 177.95327 8.2812508 -10.786374 111 413400 0 230.09216 -1839497.1 0 -1839497.1 4512877.3 387.37272 182.22886 120.6749 177.94841 8.2193283 -10.790054 112 413400 0 230.0769 -1839497.1 0 -1839497.1 4512877.3 387.36797 182.20912 120.65362 177.95745 8.1932128 -10.782323 113 413400 0 230.05923 -1839497.1 0 -1839497.1 4512877.3 387.37905 182.16302 120.63562 177.96202 8.1468881 -10.767046 114 413400 0 230.05521 -1839497.1 0 -1839497.1 4512877.3 387.38116 182.14244 120.64203 177.95164 8.1270246 -10.759546 115 413400 0 230.04909 -1839497.1 0 -1839497.1 4512877.3 387.36644 182.1414 120.63944 177.94998 8.1094014 -10.757077 116 413400 0 230.01529 -1839497.1 0 -1839497.1 4512877.3 387.32165 182.09424 120.62998 177.97114 7.9896652 -10.721681 117 413400 0 229.87846 -1839497.2 0 -1839497.2 4512877.3 387.26572 181.90827 120.46138 178.12782 7.679478 -10.618037 118 413400 0 229.60523 -1839497.2 0 -1839497.2 4512877.3 387.17564 181.49228 120.14779 178.44143 6.9818397 -10.372091 119 413400 0 229.54003 -1839497.2 0 -1839497.2 4512877.3 387.10615 181.37564 120.1383 178.43435 6.8431537 -10.300804 120 413400 0 229.45263 -1839497.2 0 -1839497.2 4512877.3 387.05839 181.20452 120.09498 178.39269 6.7488666 -10.224208 121 413400 0 229.39829 -1839497.2 0 -1839497.2 4512877.3 387.09845 181.06573 120.0307 178.39669 6.7057625 -10.178384 122 413400 0 229.33661 -1839497.2 0 -1839497.2 4512877.3 387.08711 180.95213 119.97058 178.38963 6.6584671 -10.117149 123 413400 0 229.32283 -1839497.2 0 -1839497.2 4512877.3 387.03413 180.95817 119.97619 178.37609 6.6546123 -10.107465 124 413400 0 229.32271 -1839497.2 0 -1839497.2 4512877.3 386.96238 180.99746 120.0083 178.35936 6.6571472 -10.094848 125 413400 0 229.30222 -1839497.2 0 -1839497.2 4512877.3 386.93069 180.99868 119.97728 178.38532 6.658337 -10.068934 126 413400 0 229.28846 -1839497.3 0 -1839497.3 4512877.3 386.94029 180.97849 119.9466 178.40026 6.6590706 -10.056026 127 413400 0 229.29101 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384.60728 168.65251 112.11715 180.62589 2.3578196 9.1459765 685 413400 0 221.79227 -1839498 0 -1839498 4512877.3 384.60726 168.65228 112.11729 180.62562 2.35815 9.1458632 686 413400 0 221.79203 -1839498 0 -1839498 4512877.3 384.60724 168.65191 112.11693 180.62542 2.35761 9.145521 687 413400 0 221.7915 -1839498 0 -1839498 4512877.3 384.60717 168.6512 112.11613 180.62525 2.3575057 9.1452273 688 413400 0 221.79144 -1839498 0 -1839498 4512877.3 384.60717 168.65106 112.11608 180.62529 2.3577469 9.1453805 689 413400 0 221.79145 -1839498 0 -1839498 4512877.3 384.60714 168.65109 112.11612 180.62526 2.3575857 9.1454479 690 413400 0 221.79155 -1839498 0 -1839498 4512877.3 384.60698 168.6512 112.11648 180.625 2.3579359 9.1458447 691 413400 0 221.79159 -1839498 0 -1839498 4512877.3 384.60689 168.6512 112.11668 180.6248 2.3577837 9.1461978 692 413400 0 221.79144 -1839498 0 -1839498 4512877.3 384.607 168.651 112.1163 180.62498 2.3574606 9.1461432 693 413400 0 221.79116 -1839498 0 -1839498 4512877.3 384.60709 168.65065 112.11574 180.62523 2.3576923 9.1461758 694 413400 0 221.79085 -1839498 0 -1839498 4512877.3 384.60708 168.65023 112.11523 180.62535 2.3574259 9.1461082 695 413400 0 221.78993 -1839498 0 -1839498 4512877.3 384.60637 168.64901 112.1144 180.62483 2.3575987 9.1462902 696 413400 0 221.78869 -1839498 0 -1839498 4512877.3 384.60586 168.64688 112.11335 180.62411 2.3562746 9.1467043 697 413400 0 221.78594 -1839498 0 -1839498 4512877.3 384.60498 168.64255 112.1103 180.62317 2.3550542 9.1479095 698 413400 0 221.78152 -1839498 0 -1839498 4512877.3 384.60384 168.63642 112.10429 180.62281 2.3560007 9.15011 699 413400 0 221.77732 -1839498 0 -1839498 4512877.3 384.60386 168.63082 112.09728 180.62494 2.3551386 9.1515295 700 413400 0 221.77534 -1839498 0 -1839498 4512877.3 384.60337 168.62793 112.09471 180.62587 2.3548194 9.1526706 701 413400 0 221.77512 -1839498 0 -1839498 4512877.3 384.60255 168.62783 112.09498 180.62569 2.355706 9.1534861 702 413400 0 221.77468 -1839498 0 -1839498 4512877.3 384.60228 168.62762 112.09416 180.62564 2.3556097 9.1534101 703 413400 0 221.77459 -1839498 0 -1839498 4512877.3 384.60201 168.62744 112.09432 180.62533 2.3555289 9.1530739 704 413400 0 221.77457 -1839498 0 -1839498 4512877.3 384.60177 168.62711 112.09484 180.6249 2.3555829 9.1524484 705 413400 0 221.77374 -1839498 0 -1839498 4512877.3 384.60201 168.62647 112.09273 180.62562 2.3555858 9.1516524 706 413400 0 221.77347 -1839498 0 -1839498 4512877.3 384.60172 168.62605 112.09264 180.62563 2.3559845 9.1508833 707 413400 0 221.7734 -1839498 0 -1839498 4512877.3 384.60113 168.62623 112.09282 180.62553 2.3558116 9.1503791 708 413400 0 221.77307 -1839498 0 -1839498 4512877.3 384.60068 168.62611 112.09242 180.62566 2.3560025 9.1494964 709 413400 0 221.77238 -1839498 0 -1839498 4512877.3 384.60102 168.62517 112.09094 180.62633 2.3565899 9.1486412 710 413400 0 221.77176 -1839498 0 -1839498 4512877.3 384.60093 168.62465 112.08969 180.62673 2.3565787 9.1478627 711 413400 0 221.77177 -1839498 0 -1839498 4512877.3 384.60058 168.62482 112.08991 180.62638 2.3564207 9.1477369 712 413400 0 221.77178 -1839498 0 -1839498 4512877.3 384.60064 168.6244 112.09028 180.6257 2.356587 9.1475623 713 413400 0 221.77133 -1839498 0 -1839498 4512877.3 384.60059 168.62356 112.08983 180.62466 2.356212 9.1470527 714 413400 0 221.77072 -1839498 0 -1839498 4512877.3 384.60035 168.62342 112.0884 180.625 2.3559277 9.1470723 715 413400 0 221.77062 -1839498 0 -1839498 4512877.3 384.60038 168.62327 112.08821 180.62511 2.3559712 9.1471446 716 413400 0 221.7708 -1839498 0 -1839498 4512877.3 384.60055 168.62312 112.08874 180.62505 2.3561029 9.1472194 717 413400 0 221.77075 -1839498 0 -1839498 4512877.3 384.60048 168.62317 112.0886 180.6252 2.3558941 9.1472933 718 413400 0 221.7706 -1839498 0 -1839498 4512877.3 384.60033 168.62315 112.08832 180.62544 2.3559802 9.1475506 719 413400 0 221.77052 -1839498 0 -1839498 4512877.3 384.60052 168.62278 112.08827 180.62549 2.3561779 9.1476027 720 413400 0 221.77031 -1839498 0 -1839498 4512877.3 384.60055 168.62255 112.08785 180.62552 2.3561586 9.1475473 721 413400 0 221.77016 -1839498 0 -1839498 4512877.3 384.60017 168.62268 112.08764 180.62525 2.3559724 9.1473767 722 413400 0 221.77016 -1839498 0 -1839498 4512877.3 384.60015 168.62266 112.08768 180.62521 2.3559714 9.1473617 723 413400 0 221.77021 -1839498 0 -1839498 4512877.3 384.60023 168.62251 112.08788 180.62521 2.3560583 9.1473867 724 413400 0 221.77012 -1839498 0 -1839498 4512877.3 384.60041 168.6222 112.08773 180.62537 2.3561203 9.1474058 725 413400 0 221.7688 -1839498 0 -1839498 4512877.3 384.60039 168.62109 112.08491 180.62611 2.3559881 9.1472387 726 413400 0 221.76433 -1839498 0 -1839498 4512877.3 384.59768 168.61407 112.08123 180.62506 2.3562354 9.1461068 727 413400 0 221.75731 -1839498 0 -1839498 4512877.3 384.59718 168.60447 112.07029 180.62635 2.3547265 9.1445626 728 413400 0 221.72052 -1839498 0 -1839498 4512877.3 384.59258 168.55462 112.01435 180.62972 2.3573382 9.1398847 729 413400 0 221.63075 -1839498 0 -1839498 4512877.3 384.56717 168.42903 111.89604 180.62682 2.3591296 9.1268138 730 413400 0 221.59029 -1839498 0 -1839498 4512877.3 384.54853 168.37164 111.85069 180.62197 2.354948 9.120027 731 413400 0 221.56351 -1839498 0 -1839498 4512877.3 384.54248 168.33738 111.81067 180.62776 2.3550388 9.1184293 732 413400 0 221.55403 -1839498 0 -1839498 4512877.3 384.54025 168.32461 111.79723 180.63122 2.3537912 9.1186733 733 413400 0 221.55427 -1839498 0 -1839498 4512877.3 384.54002 168.325 111.79781 180.63146 2.3540311 9.1195593 734 413400 0 221.5538 -1839498 0 -1839498 4512877.3 384.54078 168.32629 111.79434 180.63302 2.3543043 9.1219173 735 413400 0 221.55671 -1839498 0 -1839498 4512877.3 384.53909 168.32905 111.802 180.63041 2.3527894 9.1245913 736 413400 0 221.55717 -1839498 0 -1839498 4512877.3 384.53861 168.33023 111.80268 180.63008 2.3522547 9.1262845 737 413400 0 221.55568 -1839498 0 -1839498 4512877.3 384.53944 168.32923 111.79838 180.63153 2.3522674 9.1261503 738 413400 0 221.55505 -1839498 0 -1839498 4512877.3 384.53939 168.32798 111.79778 180.63157 2.3513596 9.1257948 739 413400 0 221.55512 -1839498 0 -1839498 4512877.3 384.5388 168.32807 111.79848 180.63103 2.3512785 9.1260184 740 413400 0 221.55467 -1839498 0 -1839498 4512877.3 384.53856 168.32756 111.7979 180.63068 2.3503063 9.1265566 741 413400 0 221.55417 -1839498 0 -1839498 4512877.3 384.53909 168.32704 111.79638 180.63131 2.3499981 9.1271999 742 413400 0 221.55417 -1839498 0 -1839498 4512877.3 384.53909 168.32704 111.79638 180.63131 2.3499955 9.1272062 743 413400 0 221.55447 -1839498 0 -1839498 4512877.3 384.53855 168.32744 111.79743 180.63086 2.3499351 9.127442 744 413400 0 221.55444 -1839498 0 -1839498 4512877.3 384.53845 168.32761 111.79728 180.63099 2.3497347 9.1280425 745 413400 0 221.55434 -1839498 0 -1839498 4512877.3 384.53869 168.32747 111.79687 180.63127 2.3496038 9.1285785 746 413400 0 221.55429 -1839498 0 -1839498 4512877.3 384.53848 168.32768 111.7967 180.63143 2.3492146 9.1297675 747 413400 0 221.55441 -1839498 0 -1839498 4512877.3 384.5379 168.32806 111.79725 180.63107 2.3490048 9.1302459 748 413400 0 221.55441 -1839498 0 -1839498 4512877.3 384.5379 168.32806 111.79725 180.63107 2.3490048 9.1302459 Loop time of 5148.86 on 4 procs for 748 steps with 413400 atoms 98.8% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1839485.10238936 -1839498.0275351 -1839498.0275351 Force two-norm initial, final = 7.4081193 0.0054476384 Force max component initial, final = 0.37853511 8.027717e-05 Final line search alpha, max atom move = 0.001953125 1.5679135e-07 Iterations, force evaluations = 748 3050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5031.5 | 5071.5 | 5100.5 | 37.8 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 41.386 | 69.888 | 110.28 | 322.9 | 1.36 Output | 0.8692 | 0.87443 | 0.88912 | 0.9 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.606 | | | 0.13 Nlocal: 103350 ave 104208 max 102492 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 48602.2 ave 49467 max 47736 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: 8.9004e+06 ave 8.97138e+06 max 8.82963e+06 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 35601592 Ave neighs/atom = 86.118994 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 = 67 100 20 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 : 748 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) = 76.5 | 76.72 | 76.95 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 748 413400 0 221.55441 -1839498 0 -1839498 4512877.3 384.5379 168.32806 111.79725 180.63107 2.3490048 9.1302459 749 413400 0 -43.087237 -1839498.1 0 -1839498.1 4513267.4 89.34722 -84.88557 -133.72336 178.23521 -4.1795831 -1.6925792 750 413400 0 33.876855 -1839498.1 0 -1839498.1 4513153.8 11.601556 48.671142 41.357866 160.14094 39.866917 8.7371829 751 413400 0 16.972009 -1839498.1 0 -1839498.1 4513178.6 -25.578242 38.425499 38.068771 152.61943 -14.408006 -7.8777279 752 413400 0 -93.92458 -1839498.2 0 -1839498.2 4513342.1 -140.688 -76.881264 -64.204478 111.87578 -0.89739189 13.590254 753 413400 0 28.487147 -1839498.2 0 -1839498.2 4513161.5 -2.8862076 35.04344 53.304208 68.477776 9.0182692 4.6624588 754 413400 0 8.3161188 -1839498.2 0 -1839498.2 4513191.2 -12.17495 11.291371 25.831935 56.53232 -13.507416 -7.4667223 755 413400 0 -45.124753 -1839498.2 0 -1839498.2 4513270 -39.181314 -49.16307 -47.029876 31.735882 16.078072 2.8430627 756 413400 0 -48.61519 -1839498.2 0 -1839498.2 4513275.1 -30.395237 -55.646663 -59.803671 19.46912 16.233616 3.8843879 757 413400 0 -14.525781 -1839498.2 0 -1839498.2 4513224.9 2.8977257 -20.948803 -25.526265 18.166652 -4.3134277 -2.3399025 758 413400 0 2.8606773 -1839498.2 0 -1839498.2 4513199.2 17.447706 -2.3595349 -6.5061392 17.869689 1.9046062 0.68225409 759 413400 0 6.3958479 -1839498.2 0 -1839498.2 4513194 11.484613 5.1147085 2.5882219 16.886467 -4.7132858 -1.1824347 760 413400 0 -1.7222375 -1839498.2 0 -1839498.2 4513206 -4.2497326 0.017462138 -0.93444219 15.548753 4.6954384 1.9010156 761 413400 0 -4.47956 -1839498.2 0 -1839498.2 4513210 -10.148621 -1.5438492 -1.7462092 14.674808 4.5164845 1.5934209 762 413400 0 -1.7877519 -1839498.2 0 -1839498.2 4513206.1 -6.9635119 0.88032914 0.71992696 14.264434 -0.67772127 -0.28985034 763 413400 0 10.00634 -1839498.2 0 -1839498.2 4513188.7 10.25099 9.8950648 9.8729662 10.969972 1.5999984 0.77794152 764 413400 0 4.5179694 -1839498.2 0 -1839498.2 4513196.8 9.1980681 2.1882105 2.1676295 7.7984152 -0.94807131 -0.21418954 765 413400 0 -2.8328399 -1839498.2 0 -1839498.2 4513207.6 0.77020694 -4.5412007 -4.7275258 7.4913467 1.7142154 0.57847232 766 413400 0 -6.0382805 -1839498.2 0 -1839498.2 4513212.3 -4.0249153 -6.8345989 -7.2553272 7.0320684 0.44786515 -0.0019855044 767 413400 0 -1.171109 -1839498.2 0 -1839498.2 4513205.1 0.2618526 -1.6531709 -2.1220087 6.7788203 -0.52301437 -0.25362734 768 413400 0 0.68690388 -1839498.2 0 -1839498.2 4513202.4 1.8084985 0.34177224 -0.089559116 6.4920423 0.99343592 0.38535435 769 413400 0 2.8289908 -1839498.2 0 -1839498.2 4513199.2 2.851268 2.9701744 2.66553 5.3336974 -0.88251061 -0.17194586 770 413400 0 -0.85003887 -1839498.2 0 -1839498.2 4513204.7 -1.624251 -0.38402195 -0.54184367 4.1341668 0.63806498 0.24887314 771 413400 0 -1.6007935 -1839498.2 0 -1839498.2 4513205.8 -2.6029008 -1.0889986 -1.110481 2.8656861 -1.0107619 -0.48907262 772 413400 0 0.26282384 -1839498.2 0 -1839498.2 4513203 -0.80371767 0.673277 0.91891218 0.2742503 -0.32150929 -0.27915472 773 413400 0 0.11595278 -1839498.2 0 -1839498.2 4513203.2 -0.85310729 0.48534989 0.71561573 0.25597537 0.016694686 -0.07981098 774 413400 0 -0.37212813 -1839498.2 0 -1839498.2 4513204 -0.66668832 -0.28089132 -0.16880473 0.13179153 -0.057028622 0.19571026 775 413400 0 -0.13981953 -1839498.2 0 -1839498.2 4513203.6 -0.32456916 -0.091032151 -0.0038572881 0.1105 -0.011076753 0.10761427 776 413400 0 -0.13981953 -1839498.2 0 -1839498.2 4513203.6 -0.32456916 -0.091032151 -0.0038572881 0.1105 -0.011076753 0.10761427 Loop time of 271.87 on 4 procs for 28 steps with 413400 atoms 98.8% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1839498.02753511 -1839498.18291366 -1839498.18291366 Force two-norm initial, final = 1273.0954 1.4103847 Force max component initial, final = 1083.1343 1.0098363 Final line search alpha, max atom move = 6.0440646e-09 6.1035156e-09 Iterations, force evaluations = 28 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.31 | 266.1 | 268.26 | 11.1 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6219 | 3.8281 | 5.6634 | 92.8 | 1.41 Output | 0.023439 | 0.023651 | 0.024184 | 0.2 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.92 | | | 0.71 Nlocal: 103350 ave 103922 max 102778 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 48499.2 ave 48991 max 48033 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: 8.89877e+06 ave 8.94855e+06 max 8.84668e+06 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 35595092 Ave neighs/atom = 86.10327 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 1:30:26