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 (198.39302 298.86225 59.75882) with tilt (0 -0.37569428 0) 2 by 2 by 1 MPI processor grid reading atoms ... 324576 atoms reading velocities ... 324576 velocities read_data CPU = 1.318 seconds Changing box ... triclinic box = (0 0 0) to (198.39302 298.86225 59.75882) with tilt (0 -0.37569428 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 = 62 92 19 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) = 60.22 | 60.42 | 60.63 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 324576 0 309.06299 -1444230.8 0 -1444230.8 3543231 490.27042 273.16277 163.75577 171.3781 8.0356637 -4.1257591 1 324576 0 303.93965 -1444232.2 0 -1444232.2 3543231 486.92109 268.00414 156.89371 175.40846 7.2154762 -3.7086896 2 324576 0 299.1374 -1444234.4 0 -1444234.4 3543231 477.60877 260.1482 159.65523 174.89056 7.2486903 -4.9685176 3 324576 0 297.04016 -1444235.4 0 -1444235.4 3543231 473.21348 256.37548 161.53154 173.84215 8.0308092 -6.2070599 4 324576 0 293.7679 -1444236.2 0 -1444236.2 3543231 470.47092 253.51329 157.3195 176.15271 9.0129131 -7.4659824 5 324576 0 292.45533 -1444236.7 0 -1444236.7 3543231 468.85275 252.20515 156.3081 176.74745 9.9038099 -8.7302648 6 324576 0 290.1925 -1444237.2 0 -1444237.2 3543231 466.38107 250.47866 153.71779 178.41995 10.706278 -10.229278 7 324576 0 288.06204 -1444237.8 0 -1444237.8 3543231 461.96474 248.37247 153.84892 179.01116 12.370163 -13.289472 8 324576 0 285.97052 -1444238.2 0 -1444238.2 3543231 458.08137 246.66166 153.16854 180.30545 13.859104 -15.744391 9 324576 0 285.27632 -1444238.5 0 -1444238.5 3543231 457.54021 246.1707 152.11805 180.80695 13.815843 -15.694821 10 324576 0 284.72371 -1444238.6 0 -1444238.6 3543231 457.11437 246.02699 151.02978 181.65976 13.826594 -15.961891 11 324576 0 284.64615 -1444238.8 0 -1444238.8 3543231 456.13814 246.10867 151.69164 181.59685 13.615757 -16.413046 12 324576 0 284.38291 -1444238.9 0 -1444238.9 3543231 455.02586 246.38951 151.73336 181.90654 13.23467 -16.735022 13 324576 0 283.90048 -1444239.2 0 -1444239.2 3543231 452.45095 247.30696 151.94354 182.60806 12.536195 -17.813128 14 324576 0 283.05875 -1444239.5 0 -1444239.5 3543231 448.05176 249.59515 151.52933 184.92322 11.596775 -19.435076 15 324576 0 281.75924 -1444239.7 0 -1444239.7 3543231 444.21566 251.00598 150.05607 187.83334 11.890049 -20.445759 16 324576 0 280.90287 -1444239.9 0 -1444239.9 3543231 442.63299 250.98319 149.09244 189.2022 12.347732 -20.600124 17 324576 0 279.73467 -1444240.2 0 -1444240.2 3543231 440.70696 250.90264 147.59441 191.19346 13.455806 -20.172537 18 324576 0 278.42882 -1444240.4 0 -1444240.4 3543231 437.91834 250.90641 146.46172 193.45021 14.986604 -19.456513 19 324576 0 278.17422 -1444240.5 0 -1444240.5 3543231 436.86033 250.59622 147.06611 193.421 14.939454 -19.045751 20 324576 0 277.99884 -1444240.6 0 -1444240.6 3543231 436.16089 250.59398 147.24165 193.7125 14.841876 -18.743144 21 324576 0 277.831 -1444240.7 0 -1444240.7 3543231 435.866 250.60567 147.02132 194.0295 14.772347 -18.697581 22 324576 0 277.63971 -1444240.8 0 -1444240.8 3543231 435.09253 250.96403 146.86258 194.85274 14.581362 -18.505469 23 324576 0 277.47954 -1444240.8 0 -1444240.8 3543231 434.35937 251.25879 146.82046 195.54513 14.449575 -18.24648 24 324576 0 277.19932 -1444241 0 -1444241 3543231 432.53716 252.03819 147.02261 197.32881 14.362917 -17.573618 25 324576 0 276.67006 -1444241.1 0 -1444241.1 3543231 430.53581 252.83578 146.63858 200.17954 14.387628 -17.071974 26 324576 0 276.25746 -1444241.1 0 -1444241.1 3543231 428.90188 253.44062 146.42988 203.05328 14.441085 -16.768793 27 324576 0 275.96167 -1444241.2 0 -1444241.2 3543231 428.24457 253.39678 146.24367 203.48896 14.60354 -16.739844 28 324576 0 275.30733 -1444241.3 0 -1444241.3 3543231 427.09615 253.33991 145.48592 204.27081 14.931946 -16.917999 29 324576 0 274.89521 -1444241.3 0 -1444241.3 3543231 426.17386 253.45188 145.05989 204.77649 15.268971 -16.935656 30 324576 0 274.32686 -1444241.4 0 -1444241.4 3543231 424.75589 253.49673 144.72796 205.36165 15.826254 -17.102837 31 324576 0 274.18674 -1444241.4 0 -1444241.4 3543231 424.44267 253.40736 144.71021 205.44936 15.922921 -17.14422 32 324576 0 274.13648 -1444241.4 0 -1444241.4 3543231 424.26316 253.45407 144.6922 205.63024 15.947708 -17.121386 33 324576 0 274.11698 -1444241.5 0 -1444241.5 3543231 424.09875 253.45115 144.80103 205.77844 15.955332 -17.157391 34 324576 0 274.09432 -1444241.5 0 -1444241.5 3543231 423.78499 253.53615 144.9618 206.04366 16.0578 -17.118878 35 324576 0 273.9538 -1444241.5 0 -1444241.5 3543231 423.4166 253.59606 144.84876 206.40406 16.223729 -17.108916 36 324576 0 273.26156 -1444241.6 0 -1444241.6 3543231 421.34017 253.97191 144.4726 208.17235 17.495414 -17.012164 37 324576 0 272.68654 -1444241.6 0 -1444241.6 3543231 419.68844 254.2913 144.07988 209.67724 18.557433 -16.904128 38 324576 0 272.35405 -1444241.7 0 -1444241.7 3543231 419.14814 254.20321 143.71081 210.06918 18.789836 -16.898423 39 324576 0 272.18507 -1444241.7 0 -1444241.7 3543231 418.65866 254.18529 143.71126 210.40007 19.084535 -16.949157 40 324576 0 272.09174 -1444241.7 0 -1444241.7 3543231 418.40639 254.14339 143.72545 210.52496 19.191607 -16.962142 41 324576 0 271.96508 -1444241.7 0 -1444241.7 3543231 418.14589 254.1311 143.61826 210.68963 19.266389 -16.932758 42 324576 0 271.82791 -1444241.8 0 -1444241.8 3543231 417.76384 254.08091 143.63899 210.84271 19.400804 -16.890744 43 324576 0 271.74539 -1444241.8 0 -1444241.8 3543231 417.52258 254.05058 143.66301 210.99153 19.518417 -16.870003 44 324576 0 271.57565 -1444241.8 0 -1444241.8 3543231 417.21162 254.08081 143.43453 211.40181 19.672987 -16.811552 45 324576 0 271.44632 -1444241.8 0 -1444241.8 3543231 416.98518 254.04644 143.30733 211.71703 19.78178 -16.745968 46 324576 0 271.40966 -1444241.8 0 -1444241.8 3543231 416.86049 253.96896 143.39954 211.79202 19.826023 -16.718759 47 324576 0 271.34299 -1444241.8 0 -1444241.8 3543231 416.71545 253.98158 143.33194 211.98853 19.841145 -16.689515 48 324576 0 271.19484 -1444241.9 0 -1444241.9 3543231 416.35448 254.02738 143.20265 212.55925 19.868135 -16.66753 49 324576 0 270.94672 -1444241.9 0 -1444241.9 3543231 415.83696 253.94277 143.06043 213.20427 19.925151 -16.664911 50 324576 0 270.63866 -1444241.9 0 -1444241.9 3543231 415.277 253.96178 142.67718 213.80973 20.007767 -16.641028 51 324576 0 270.04338 -1444242 0 -1444242 3543231 413.76464 254.08711 142.2784 214.92547 20.290112 -16.656179 52 324576 0 269.21684 -1444242 0 -1444242 3543231 411.58051 254.18178 141.88823 216.29918 20.726764 -16.688973 53 324576 0 268.6346 -1444242.1 0 -1444242.1 3543231 410.30573 254.1398 141.45826 217.20433 20.981756 -16.675833 54 324576 0 268.4017 -1444242.1 0 -1444242.1 3543231 409.76485 254.08243 141.35782 217.62141 21.126907 -16.678711 55 324576 0 268.38177 -1444242.1 0 -1444242.1 3543231 409.77107 254.03307 141.34117 217.63345 21.142822 -16.682699 56 324576 0 268.36646 -1444242.2 0 -1444242.2 3543231 409.81537 254.01424 141.26977 217.66978 21.16105 -16.67198 57 324576 0 268.3936 -1444242.2 0 -1444242.2 3543231 409.90412 253.94301 141.33367 217.61172 21.189374 -16.669574 58 324576 0 268.39922 -1444242.2 0 -1444242.2 3543231 410.00161 253.86738 141.32866 217.5721 21.226669 -16.661206 59 324576 0 268.3758 -1444242.2 0 -1444242.2 3543231 409.9673 253.85384 141.30627 217.55853 21.237644 -16.654124 60 324576 0 268.3201 -1444242.2 0 -1444242.2 3543231 409.84895 253.76804 141.34332 217.41585 21.275486 -16.680407 61 324576 0 268.23039 -1444242.2 0 -1444242.2 3543231 409.69168 253.68296 141.31652 217.26597 21.330188 -16.713882 62 324576 0 268.14987 -1444242.2 0 -1444242.2 3543231 409.62589 253.63457 141.18915 217.25522 21.341336 -16.739262 63 324576 0 268.14435 -1444242.2 0 -1444242.2 3543231 409.6491 253.58581 141.19814 217.223 21.326599 -16.759605 64 324576 0 268.16496 -1444242.2 0 -1444242.2 3543231 409.75904 253.53565 141.20021 217.2354 21.240584 -16.76972 65 324576 0 268.17684 -1444242.2 0 -1444242.2 3543231 409.82997 253.5032 141.19735 217.2453 21.171969 -16.779993 66 324576 0 268.1621 -1444242.2 0 -1444242.2 3543231 409.80609 253.50523 141.17499 217.25361 21.137249 -16.776977 67 324576 0 268.1408 -1444242.2 0 -1444242.2 3543231 409.77435 253.50353 141.14451 217.271 21.08759 -16.778327 68 324576 0 268.09929 -1444242.2 0 -1444242.2 3543231 409.71314 253.48235 141.10239 217.30574 20.937356 -16.787799 69 324576 0 268.02582 -1444242.2 0 -1444242.2 3543231 409.61608 253.44193 141.01946 217.36227 20.618474 -16.813254 70 324576 0 267.9963 -1444242.2 0 -1444242.2 3543231 409.60787 253.39557 140.98547 217.36717 20.418342 -16.848143 71 324576 0 267.97996 -1444242.2 0 -1444242.2 3543231 409.64111 253.32715 140.97162 217.3854 20.190824 -16.896467 72 324576 0 267.9484 -1444242.2 0 -1444242.2 3543231 409.68029 253.26286 140.90206 217.45217 19.957402 -16.943671 73 324576 0 267.89394 -1444242.3 0 -1444242.3 3543231 409.70771 253.16826 140.80584 217.509 19.702706 -16.997613 74 324576 0 267.77472 -1444242.3 0 -1444242.3 3543231 409.65608 252.95714 140.71094 217.53517 19.163613 -17.075832 75 324576 0 267.50905 -1444242.3 0 -1444242.3 3543231 409.46002 252.66158 140.40554 217.64596 18.126187 -17.209425 76 324576 0 267.26198 -1444242.3 0 -1444242.3 3543231 409.24572 252.47771 140.06252 217.76826 17.308009 -17.351292 77 324576 0 267.00297 -1444242.4 0 -1444242.4 3543231 409.007 252.18295 139.81896 217.82082 16.061224 -17.596597 78 324576 0 266.75593 -1444242.4 0 -1444242.4 3543231 408.77157 251.84496 139.65126 217.79879 14.875101 -17.846484 79 324576 0 266.56072 -1444242.4 0 -1444242.4 3543231 408.60862 251.63393 139.43961 217.7993 14.071424 -18.045027 80 324576 0 266.50809 -1444242.4 0 -1444242.4 3543231 408.55087 251.59361 139.3798 217.81246 14.01451 -18.069217 81 324576 0 266.49957 -1444242.4 0 -1444242.4 3543231 408.53282 251.58807 139.37783 217.81575 14.001762 -18.072458 82 324576 0 266.46951 -1444242.5 0 -1444242.5 3543231 408.49798 251.58047 139.33008 217.82062 13.976625 -18.08954 83 324576 0 266.44774 -1444242.5 0 -1444242.5 3543231 408.45779 251.58356 139.30185 217.8228 13.950947 -18.102035 84 324576 0 266.44125 -1444242.5 0 -1444242.5 3543231 408.43645 251.58331 139.30399 217.82694 13.94381 -18.103729 85 324576 0 266.42779 -1444242.5 0 -1444242.5 3543231 408.40881 251.58292 139.29164 217.83977 13.929295 -18.111137 86 324576 0 266.41805 -1444242.5 0 -1444242.5 3543231 408.3688 251.5849 139.30045 217.84311 13.910131 -18.115815 87 324576 0 266.36737 -1444242.5 0 -1444242.5 3543231 408.21934 251.5862 139.29656 217.86882 13.834192 -18.153885 88 324576 0 266.30173 -1444242.5 0 -1444242.5 3543231 408.02939 251.60044 139.27537 217.93231 13.748681 -18.195519 89 324576 0 266.23866 -1444242.5 0 -1444242.5 3543231 407.86463 251.59365 139.2577 218.01788 13.706521 -18.229363 90 324576 0 266.20304 -1444242.5 0 -1444242.5 3543231 407.81764 251.5892 139.20227 218.07374 13.693069 -18.235787 91 324576 0 266.19491 -1444242.5 0 -1444242.5 3543231 407.80091 251.58381 139.20002 218.1071 13.683553 -18.234215 92 324576 0 266.16092 -1444242.5 0 -1444242.5 3543231 407.75573 251.57043 139.15659 218.23294 13.644963 -18.238932 93 324576 0 266.12619 -1444242.5 0 -1444242.5 3543231 407.691 251.56584 139.12172 218.38924 13.589883 -18.243748 94 324576 0 266.12002 -1444242.5 0 -1444242.5 3543231 407.65913 251.56553 139.13542 218.41072 13.564716 -18.244547 95 324576 0 266.09759 -1444242.5 0 -1444242.5 3543231 407.60097 251.55242 139.13936 218.43696 13.502066 -18.256768 96 324576 0 266.09047 -1444242.5 0 -1444242.5 3543231 407.58468 251.55675 139.12997 218.45259 13.484344 -18.261423 97 324576 0 266.07865 -1444242.5 0 -1444242.5 3543231 407.53759 251.56915 139.12921 218.4993 13.416802 -18.273503 98 324576 0 266.01779 -1444242.5 0 -1444242.5 3543231 407.3944 251.57227 139.08669 218.64957 13.173169 -18.323958 99 324576 0 265.89229 -1444242.5 0 -1444242.5 3543231 407.04736 251.59998 139.02953 219.02281 12.581925 -18.440672 100 324576 0 265.85738 -1444242.5 0 -1444242.5 3543231 406.93865 251.60654 139.02694 219.14555 12.419444 -18.46944 101 324576 0 265.75044 -1444242.5 0 -1444242.5 3543231 406.75276 251.56505 138.9335 219.44672 12.1028 -18.531166 102 324576 0 265.69262 -1444242.5 0 -1444242.5 3543231 406.65319 251.54698 138.8777 219.60189 11.937023 -18.559895 103 324576 0 265.6761 -1444242.5 0 -1444242.5 3543231 406.61222 251.55119 138.86488 219.6301 11.910467 -18.555426 104 324576 0 265.65967 -1444242.5 0 -1444242.5 3543231 406.58991 251.5515 138.83759 219.66022 11.889388 -18.557948 105 324576 0 265.65165 -1444242.5 0 -1444242.5 3543231 406.56886 251.54798 138.8381 219.68188 11.862861 -18.567567 106 324576 0 265.64168 -1444242.5 0 -1444242.5 3543231 406.53161 251.51462 138.87882 219.69041 11.777652 -18.595538 107 324576 0 265.61415 -1444242.5 0 -1444242.5 3543231 406.48927 251.50361 138.84957 219.72994 11.701833 -18.610729 108 324576 0 265.59945 -1444242.5 0 -1444242.5 3543231 406.45129 251.50462 138.84243 219.76933 11.636753 -18.623126 109 324576 0 265.57519 -1444242.5 0 -1444242.5 3543231 406.42244 251.50043 138.80271 219.81607 11.573618 -18.633627 110 324576 0 265.5329 -1444242.5 0 -1444242.5 3543231 406.34275 251.48192 138.77404 219.91804 11.361283 -18.676429 111 324576 0 265.42564 -1444242.6 0 -1444242.6 3543231 406.17842 251.41088 138.68762 220.13092 10.795496 -18.785409 112 324576 0 265.1798 -1444242.6 0 -1444242.6 3543231 405.74196 251.31738 138.48007 220.69983 9.3143565 -19.087463 113 324576 0 265.0297 -1444242.6 0 -1444242.6 3543231 405.43936 251.28136 138.36838 221.0337 8.465827 -19.272169 114 324576 0 264.94847 -1444242.6 0 -1444242.6 3543231 405.28305 251.23259 138.32978 221.1459 8.0471612 -19.361924 115 324576 0 264.87611 -1444242.6 0 -1444242.6 3543231 405.06202 251.22815 138.33817 221.27547 7.4741251 -19.491135 116 324576 0 264.83544 -1444242.6 0 -1444242.6 3543231 404.98739 251.19322 138.32572 221.30867 7.2946463 -19.522732 117 324576 0 264.81966 -1444242.6 0 -1444242.6 3543231 404.9697 251.16705 138.32225 221.31472 7.2801232 -19.513329 118 324576 0 264.81373 -1444242.6 0 -1444242.6 3543231 404.95406 251.17622 138.31093 221.3336 7.2685132 -19.512992 119 324576 0 264.7862 -1444242.6 0 -1444242.6 3543231 404.92556 251.18099 138.25206 221.39208 7.21334 -19.50719 120 324576 0 264.77531 -1444242.6 0 -1444242.6 3543231 404.90668 251.18219 138.23705 221.4219 7.1447907 -19.50963 121 324576 0 264.73305 -1444242.6 0 -1444242.6 3543231 404.88111 251.1552 138.16283 221.49597 6.8959444 -19.529578 122 324576 0 264.68952 -1444242.6 0 -1444242.6 3543231 404.82851 251.14449 138.09554 221.62136 6.4479277 -19.58453 123 324576 0 264.69183 -1444242.6 0 -1444242.6 3543231 404.81826 251.14725 138.10997 221.62061 6.4186136 -19.592678 124 324576 0 264.68589 -1444242.6 0 -1444242.6 3543231 404.81667 251.14111 138.0999 221.61541 6.3826077 -19.602782 125 324576 0 264.69405 -1444242.6 0 -1444242.6 3543231 404.81427 251.13847 138.1294 221.59497 6.3201959 -19.625184 126 324576 0 264.69435 -1444242.6 0 -1444242.6 3543231 404.82658 251.11366 138.14281 221.56158 6.2239347 -19.655786 127 324576 0 264.68431 -1444242.6 0 -1444242.6 3543231 404.83586 251.09625 138.12082 221.54256 6.1577894 -19.680748 128 324576 0 264.68035 -1444242.6 0 -1444242.6 3543231 404.85329 251.05175 138.13602 221.48763 6.0288591 -19.722624 129 324576 0 264.65891 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551 324576 0 256.65753 -1444243.3 0 -1444243.3 3543231 397.50979 242.94632 129.51646 226.42949 -21.440352 -25.104198 552 324576 0 256.65781 -1444243.3 0 -1444243.3 3543231 397.51034 242.94595 129.51714 226.42925 -21.44044 -25.103983 553 324576 0 256.65846 -1444243.3 0 -1444243.3 3543231 397.51284 242.94448 129.51807 226.42943 -21.441303 -25.105601 554 324576 0 256.65942 -1444243.3 0 -1444243.3 3543231 397.51718 242.94176 129.51931 226.42993 -21.442383 -25.106074 555 324576 0 256.65958 -1444243.3 0 -1444243.3 3543231 397.51891 242.94047 129.51935 226.43033 -21.442932 -25.106987 556 324576 0 256.65901 -1444243.3 0 -1444243.3 3543231 397.51822 242.9404 129.51841 226.43063 -21.442856 -25.107421 557 324576 0 256.65822 -1444243.3 0 -1444243.3 3543231 397.51679 242.94031 129.51756 226.43078 -21.442379 -25.106382 558 324576 0 256.65714 -1444243.3 0 -1444243.3 3543231 397.51451 242.9403 129.51662 226.43081 -21.441997 -25.106264 559 324576 0 256.65677 -1444243.3 0 -1444243.3 3543231 397.51396 242.94032 129.51601 226.43089 -21.442102 -25.106222 560 324576 0 256.65664 -1444243.3 0 -1444243.3 3543231 397.51381 242.94001 129.5161 226.43059 -21.442134 -25.105793 561 324576 0 256.65599 -1444243.3 0 -1444243.3 3543231 397.51455 242.93832 129.5151 226.43033 -21.442716 -25.106664 562 324576 0 256.65503 -1444243.3 0 -1444243.3 3543231 397.51607 242.93586 129.51315 226.43062 -21.443135 -25.106357 563 324576 0 256.6539 -1444243.3 0 -1444243.3 3543231 397.51916 242.93045 129.51208 226.43035 -21.44357 -25.108102 564 324576 0 256.64922 -1444243.3 0 -1444243.3 3543231 397.52217 242.92111 129.50436 226.43162 -21.444186 -25.109297 565 324576 0 256.63833 -1444243.3 0 -1444243.3 3543231 397.5244 242.90287 129.48771 226.43369 -21.445102 -25.110949 566 324576 0 256.62372 -1444243.3 0 -1444243.3 3543231 397.52044 242.88138 129.46934 226.43318 -21.445624 -25.112835 567 324576 0 256.57832 -1444243.3 0 -1444243.3 3543231 397.50171 242.82329 129.40996 226.43074 -21.445896 -25.110039 568 324576 0 256.55021 -1444243.3 0 -1444243.3 3543231 397.49095 242.78755 129.37213 226.43157 -21.444621 -25.107747 569 324576 0 256.52361 -1444243.3 0 -1444243.3 3543231 397.48323 242.74792 129.33968 226.43035 -21.441732 -25.109286 570 324576 0 256.51389 -1444243.3 0 -1444243.3 3543231 397.47992 242.73776 129.32399 226.43307 -21.440842 -25.106299 571 324576 0 256.50812 -1444243.3 0 -1444243.3 3543231 397.47683 242.73193 129.31561 226.4341 -21.44051 -25.106633 572 324576 0 256.50854 -1444243.3 0 -1444243.3 3543231 397.47602 242.73205 129.31755 226.43291 -21.440531 -25.107179 573 324576 0 256.50811 -1444243.3 0 -1444243.3 3543231 397.47482 242.73253 129.31698 226.43235 -21.440602 -25.105886 574 324576 0 256.50795 -1444243.3 0 -1444243.3 3543231 397.47456 242.73262 129.31668 226.4321 -21.440578 -25.106035 575 324576 0 256.50794 -1444243.3 0 -1444243.3 3543231 397.47486 242.73251 129.31645 226.432 -21.440307 -25.10595 576 324576 0 256.50775 -1444243.3 0 -1444243.3 3543231 397.47507 242.73249 129.31569 226.4321 -21.440186 -25.106078 577 324576 0 256.50756 -1444243.3 0 -1444243.3 3543231 397.47517 242.73234 129.31519 226.43122 -21.439423 -25.105233 578 324576 0 256.50691 -1444243.3 0 -1444243.3 3543231 397.47431 242.73232 129.31409 226.43026 -21.438974 -25.105254 579 324576 0 256.50565 -1444243.3 0 -1444243.3 3543231 397.47262 242.73258 129.31176 226.42959 -21.438477 -25.103717 580 324576 0 256.50482 -1444243.3 0 -1444243.3 3543231 397.47123 242.73268 129.31055 226.42911 -21.43819 -25.103348 581 324576 0 256.50369 -1444243.3 0 -1444243.3 3543231 397.47016 242.73104 129.30987 226.42872 -21.437426 -25.102955 582 324576 0 256.50118 -1444243.3 0 -1444243.3 3543231 397.46812 242.72903 129.30637 226.42924 -21.436809 -25.1028 583 324576 0 256.49859 -1444243.3 0 -1444243.3 3543231 397.46582 242.72696 129.303 226.42955 -21.43674 -25.102393 584 324576 0 256.49762 -1444243.3 0 -1444243.3 3543231 397.46532 242.7258 129.30174 226.42974 -21.437226 -25.102388 585 324576 0 256.49766 -1444243.3 0 -1444243.3 3543231 397.46642 242.72459 129.30197 226.4296 -21.4379 -25.102873 586 324576 0 256.49762 -1444243.3 0 -1444243.3 3543231 397.46922 242.7217 129.30194 226.42988 -21.439088 -25.103926 587 324576 0 256.49753 -1444243.3 0 -1444243.3 3543231 397.47029 242.72063 129.30167 226.43024 -21.439265 -25.10437 588 324576 0 256.49753 -1444243.3 0 -1444243.3 3543231 397.4708 242.72031 129.30148 226.43045 -21.439215 -25.104638 589 324576 0 256.49732 -1444243.3 0 -1444243.3 3543231 397.47083 242.72007 129.30107 226.43062 -21.439079 -25.104682 590 324576 0 256.49732 -1444243.3 0 -1444243.3 3543231 397.47087 242.71992 129.30117 226.4306 -21.438982 -25.104739 591 324576 0 256.49671 -1444243.3 0 -1444243.3 3543231 397.46975 242.71976 129.30064 226.43063 -21.438884 -25.104569 592 324576 0 256.49547 -1444243.3 0 -1444243.3 3543231 397.46786 242.71911 129.29945 226.43052 -21.43865 -25.10412 593 324576 0 256.49486 -1444243.3 0 -1444243.3 3543231 397.46804 242.71812 129.29843 226.43069 -21.438428 -25.104085 594 324576 0 256.49451 -1444243.3 0 -1444243.3 3543231 397.46891 242.71694 129.29767 226.43119 -21.43819 -25.104508 595 324576 0 256.49438 -1444243.3 0 -1444243.3 3543231 397.46984 242.71565 129.29765 226.43112 -21.438286 -25.104887 596 324576 0 256.49373 -1444243.3 0 -1444243.3 3543231 397.47069 242.71357 129.29693 226.4308 -21.438522 -25.104906 597 324576 0 256.49272 -1444243.3 0 -1444243.3 3543231 397.47058 242.71272 129.29486 226.4312 -21.438767 -25.104967 598 324576 0 256.49187 -1444243.3 0 -1444243.3 3543231 397.47013 242.71213 129.29335 226.43138 -21.438937 -25.105014 599 324576 0 256.49095 -1444243.3 0 -1444243.3 3543231 397.46952 242.70996 129.29338 226.43012 -21.438937 -25.104958 600 324576 0 256.48881 -1444243.3 0 -1444243.3 3543231 397.46837 242.70761 129.29046 226.43025 -21.438653 -25.105018 601 324576 0 256.4868 -1444243.3 0 -1444243.3 3543231 397.46731 242.706 129.28708 226.43081 -21.43837 -25.10493 602 324576 0 256.48487 -1444243.3 0 -1444243.3 3543231 397.46599 242.70441 129.28422 226.43101 -21.437975 -25.104452 603 324576 0 256.48155 -1444243.3 0 -1444243.3 3543231 397.46321 242.70083 129.2806 226.43052 -21.436956 -25.103305 604 324576 0 256.47729 -1444243.3 0 -1444243.3 3543231 397.4606 242.69617 129.27509 226.4306 -21.436239 -25.102349 605 324576 0 256.47328 -1444243.3 0 -1444243.3 3543231 397.45968 242.69132 129.26884 226.43119 -21.436242 -25.102078 606 324576 0 256.47076 -1444243.3 0 -1444243.3 3543231 397.46144 242.68595 129.26489 226.43146 -21.437143 -25.103584 607 324576 0 256.46439 -1444243.3 0 -1444243.3 3543231 397.46456 242.67294 129.25568 226.4316 -21.439423 -25.106549 608 324576 0 256.46085 -1444243.3 0 -1444243.3 3543231 397.46443 242.66671 129.2514 226.43091 -21.44014 -25.106851 609 324576 0 256.46002 -1444243.3 0 -1444243.3 3543231 397.46346 242.66606 129.25053 226.43074 -21.439807 -25.106444 610 324576 0 256.45891 -1444243.3 0 -1444243.3 3543231 397.4614 242.6663 129.24904 226.43119 -21.439021 -25.105604 611 324576 0 256.45857 -1444243.3 0 -1444243.3 3543231 397.46026 242.66655 129.24889 226.4311 -21.438384 -25.105043 612 324576 0 256.45824 -1444243.3 0 -1444243.3 3543231 397.45981 242.66652 129.24838 226.43119 -21.437977 -25.104787 613 324576 0 256.45812 -1444243.3 0 -1444243.3 3543231 397.45945 242.66652 129.24839 226.43127 -21.437713 -25.104594 614 324576 0 256.45754 -1444243.3 0 -1444243.3 3543231 397.45854 242.66646 129.24762 226.43151 -21.437287 -25.104245 615 324576 0 256.45725 -1444243.3 0 -1444243.3 3543231 397.45799 242.66635 129.24742 226.43133 -21.437095 -25.103991 616 324576 0 256.45623 -1444243.3 0 -1444243.3 3543231 397.45653 242.66594 129.24623 226.4314 -21.43677 -25.103481 617 324576 0 256.45294 -1444243.3 0 -1444243.3 3543231 397.45254 242.66395 129.24232 226.43183 -21.435842 -25.102295 618 324576 0 256.44852 -1444243.3 0 -1444243.3 3543231 397.44998 242.65844 129.23714 226.43195 -21.43451 -25.101916 619 324576 0 256.44142 -1444243.3 0 -1444243.3 3543231 397.4477 242.64835 129.2282 226.43286 -21.432267 -25.101851 620 324576 0 256.4388 -1444243.3 0 -1444243.3 3543231 397.4487 242.64344 129.22425 226.43318 -21.43178 -25.102274 621 324576 0 256.43602 -1444243.3 0 -1444243.3 3543231 397.45078 242.63744 129.21985 226.43271 -21.432131 -25.103404 622 324576 0 256.43483 -1444243.3 0 -1444243.3 3543231 397.45334 242.63308 129.21805 226.43231 -21.432937 -25.104739 623 324576 0 256.43334 -1444243.3 0 -1444243.3 3543231 397.45506 242.63012 129.21484 226.43312 -21.433386 -25.105414 624 324576 0 256.43156 -1444243.3 0 -1444243.3 3543231 397.45812 242.62482 129.21173 226.43257 -21.434139 -25.106177 625 324576 0 256.43091 -1444243.3 0 -1444243.3 3543231 397.45839 242.62297 129.21136 226.43121 -21.434471 -25.106198 626 324576 0 256.42909 -1444243.3 0 -1444243.3 3543231 397.45548 242.62361 129.20818 226.43183 -21.434337 -25.105536 627 324576 0 256.42619 -1444243.3 0 -1444243.3 3543231 397.44999 242.62446 129.20412 226.43224 -21.433776 -25.103795 628 324576 0 256.42573 -1444243.3 0 -1444243.3 3543231 397.44882 242.624 129.20437 226.43174 -21.433503 -25.103204 629 324576 0 256.42589 -1444243.3 0 -1444243.3 3543231 397.44894 242.62391 129.20482 226.43162 -21.433503 -25.103281 630 324576 0 256.42589 -1444243.3 0 -1444243.3 3543231 397.44895 242.62391 129.20482 226.43162 -21.433503 -25.103282 631 324576 0 256.42589 -1444243.3 0 -1444243.3 3543231 397.44895 242.62391 129.20482 226.43162 -21.433503 -25.103282 Loop time of 3265.52 on 4 procs for 631 steps with 324576 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 = -1444230.7841981 -1444243.27114895 -1444243.27114895 Force two-norm initial, final = 6.7120845 0.0041345938 Force max component initial, final = 0.35740327 0.00018851592 Final line search alpha, max atom move = 0.00048828125 9.2048787e-08 Iterations, force evaluations = 631 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3187.1 | 3211.8 | 3236.7 | 34.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 24.674 | 49.171 | 74.257 | 275.0 | 1.51 Output | 0.51135 | 0.5181 | 0.5369 | 1.5 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.036 | | | 0.12 Nlocal: 81144 ave 81888 max 80400 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 41803.5 ave 42551 max 41058 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: 6.98952e+06 ave 7.0512e+06 max 6.92808e+06 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 27958080 Ave neighs/atom = 86.137238 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 = 62 92 19 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 : 631 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) = 60.71 | 60.92 | 61.13 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 631 324576 0 256.42589 -1444243.3 0 -1444243.3 3543231 397.44895 242.62391 129.20482 226.43162 -21.433503 -25.103282 632 324576 0 -39.92009 -1444243.3 0 -1444243.3 3543573.9 76.183502 -50.858617 -145.08516 222.30898 26.57136 8.6980215 633 324576 0 -92.05837 -1444243.3 0 -1444243.3 3543634.2 -31.839965 -96.614732 -147.72041 210.55391 -69.209109 -15.850201 634 324576 0 -32.650891 -1444243.4 0 -1444243.4 3543565.3 -71.833076 -26.247454 0.12785832 184.89035 -28.071615 3.302634 635 324576 0 -5.974308 -1444243.4 0 -1444243.4 3543534.4 -39.219576 -0.51472907 21.811381 179.42159 11.919934 8.7850504 636 324576 0 83.775773 -1444243.4 0 -1444243.4 3543430.4 101.76478 81.411153 68.151389 130.12897 -41.327341 -50.774621 637 324576 0 79.472543 -1444243.4 0 -1444243.4 3543435.3 141.35272 70.463249 26.601663 81.70056 -7.5005733 -44.695315 638 324576 0 17.980542 -1444243.4 0 -1444243.4 3543506.5 72.450226 10.221916 -28.730517 80.829987 7.9014502 -12.302319 639 324576 0 -10.514345 -1444243.4 0 -1444243.4 3543539.5 30.852407 -16.076497 -46.318945 78.966748 -11.171957 0.5710645 640 324576 0 -6.3287488 -1444243.4 0 -1444243.4 3543534.6 20.082036 -9.4750782 -29.593204 76.067966 10.688893 10.888579 641 324576 0 12.206431 -1444243.4 0 -1444243.4 3543513.1 15.139972 12.751184 8.7281375 69.409006 -13.62728 -8.7131518 642 324576 0 8.1714226 -1444243.4 0 -1444243.4 3543517.8 -24.04498 13.919926 34.639323 54.128842 15.582679 -5.9856162 643 324576 0 0.43970149 -1444243.4 0 -1444243.4 3543526.7 -43.250712 7.7436281 36.826189 45.541781 9.2367186 -4.7861762 644 324576 0 -0.11737245 -1444243.4 0 -1444243.4 3543527.3 -34.613454 5.567066 28.694271 42.419651 -10.074148 -3.4216086 645 324576 0 -0.43952561 -1444243.4 0 -1444243.4 3543527.7 -15.571858 1.8361886 12.417092 35.427999 5.1841128 9.788651 646 324576 0 -0.018593847 -1444243.4 0 -1444243.4 3543527.2 -5.4880918 0.6369211 4.7953892 31.359351 -2.5431621 1.6477092 647 324576 0 0.082400691 -1444243.4 0 -1444243.4 3543527.1 -1.5204278 0.23013399 1.5374959 28.159123 6.3426604 -0.88228847 648 324576 0 0.089158615 -1444243.4 0 -1444243.4 3543527.1 4.8866582 -0.54584644 -4.0733359 21.966618 0.68702873 -6.8717872 649 324576 0 -0.068806485 -1444243.4 0 -1444243.4 3543527.3 5.3301955 -0.71486815 -4.8217468 19.239767 -1.1709264 1.9066921 650 324576 0 0.16224079 -1444243.4 0 -1444243.4 3543527 2.0435456 0.11134448 -1.6681677 14.587266 6.6228838 2.4526975 651 324576 0 0.19417935 -1444243.4 0 -1444243.4 3543527 -1.3059152 0.69253626 1.1959169 9.9305777 0.56084704 -1.8757014 652 324576 0 -0.22921653 -1444243.4 0 -1444243.4 3543527.5 -1.0588422 0.074768385 0.29642419 9.1737601 -0.97495647 1.3081211 653 324576 0 0.082304027 -1444243.4 0 -1444243.4 3543527.1 1.4425231 -0.25363645 -0.94197459 6.2527233 3.5272032 3.396384 654 324576 0 0.53906578 -1444243.4 0 -1444243.4 3543526.6 5.7723839 -0.90827816 -3.2469083 0.50385501 1.3773799 0.69057223 655 324576 0 0.25855822 -1444243.4 0 -1444243.4 3543526.9 5.0542909 -1.0540471 -3.2245692 0.56036565 0.063574663 0.1286161 656 324576 0 -1.2076375 -1444243.4 0 -1444243.4 3543528.6 -0.82470699 -1.1874032 -1.6108024 1.1009617 -0.67090702 -0.65148802 657 324576 0 -0.6427291 -1444243.4 0 -1444243.4 3543527.9 -0.51740077 -0.55603149 -0.85475504 1.1153176 -0.031484633 -0.26624283 658 324576 0 -0.6427291 -1444243.4 0 -1444243.4 3543527.9 -0.51740077 -0.55603149 -0.85475504 1.1153176 -0.031484633 -0.26624283 Loop time of 165.893 on 4 procs for 27 steps with 324576 atoms 98.6% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1444243.27114895 -1444243.4331111 -1444243.4331111 Force two-norm initial, final = 1158.7879 3.6085184 Force max component initial, final = 878.96272 1.955095 Final line search alpha, max atom move = 7.8046281e-10 1.5258789e-09 Iterations, force evaluations = 27 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.14 | 160.85 | 163.02 | 16.7 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4923 | 3.6499 | 6.3619 | 110.8 | 2.20 Output | 0.017879 | 0.018035 | 0.018436 | 0.2 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.373 | | | 0.83 Nlocal: 81144 ave 81696 max 80592 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 41712.2 ave 42188 max 41242 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: 6.98818e+06 ave 7.03404e+06 max 6.94231e+06 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 27952704 Ave neighs/atom = 86.120674 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:57:15