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 (181.14217 274.46533 54.778702) with tilt (0 -0.37718364 0) 2 by 2 by 1 MPI processor grid reading atoms ... 249480 atoms reading velocities ... 249480 velocities read_data CPU = 0.935 seconds Changing box ... triclinic box = (0 0 0) to (181.14217 274.46533 54.778702) with tilt (0 -0.37718364 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 = 56 85 17 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) = 46.22 | 46.44 | 46.66 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 249480 0 365.01875 -1110064.1 0 -1110064.1 2723446.2 588.67929 324.93417 181.4428 209.03457 9.6704149 -8.2509244 1 249480 0 360.1946 -1110067.4 0 -1110067.4 2723446.2 574.68879 316.39273 189.50229 202.16603 8.8097533 -7.7765995 2 249480 0 355.2242 -1110068.9 0 -1110068.9 2723446.2 568.03658 310.11997 187.51604 202.67742 8.3786785 -8.3313757 3 249480 0 350.79028 -1110070.1 0 -1110070.1 2723446.2 562.23318 303.91595 186.22172 204.73394 8.257597 -9.4131198 4 249480 0 345.24117 -1110071.5 0 -1110071.5 2723446.2 553.50453 296.58718 185.63179 206.25808 8.4229515 -11.862658 5 249480 0 341.56442 -1110072.2 0 -1110072.2 2723446.2 546.99603 292.00223 185.69501 207.89979 8.668708 -13.763431 6 249480 0 338.95511 -1110072.7 0 -1110072.7 2723446.2 542.07719 289.37246 185.41569 209.17648 9.6733728 -16.069641 7 249480 0 335.56477 -1110073.1 0 -1110073.1 2723446.2 537.95629 286.97806 181.75995 212.02522 10.922034 -18.12566 8 249480 0 334.38603 -1110073.5 0 -1110073.5 2723446.2 536.44044 286.48763 180.23002 213.08098 11.347729 -18.627301 9 249480 0 333.04687 -1110073.9 0 -1110073.9 2723446.2 534.76163 286.04591 178.33306 213.96955 12.063906 -19.307468 10 249480 0 332.33724 -1110074.2 0 -1110074.2 2723446.2 533.33691 286.61005 177.06475 214.64082 12.441096 -19.673594 11 249480 0 331.98077 -1110074.3 0 -1110074.3 2723446.2 532.48527 286.8228 176.63425 214.82565 12.587545 -19.869222 12 249480 0 331.62792 -1110074.4 0 -1110074.4 2723446.2 531.97846 286.39842 176.50689 214.92287 12.589337 -19.921343 13 249480 0 331.25684 -1110074.5 0 -1110074.5 2723446.2 531.37387 286.15463 176.24204 215.3589 12.531288 -19.953969 14 249480 0 330.75352 -1110074.6 0 -1110074.6 2723446.2 530.47825 285.65463 176.12767 215.75525 12.462676 -20.068634 15 249480 0 330.16138 -1110074.7 0 -1110074.7 2723446.2 528.75909 285.33029 176.39477 216.47028 12.250539 -20.208708 16 249480 0 329.91793 -1110074.7 0 -1110074.7 2723446.2 528.14107 285.33569 176.27702 216.6906 12.211497 -20.275722 17 249480 0 329.25893 -1110074.9 0 -1110074.9 2723446.2 526.80764 285.17075 175.79841 217.05103 12.20486 -20.556519 18 249480 0 328.92422 -1110074.9 0 -1110074.9 2723446.2 526.33787 285.21886 175.21594 217.5169 12.255759 -20.739247 19 249480 0 328.3489 -1110075 0 -1110075 2723446.2 525.56944 285.36688 174.11039 218.40434 12.343424 -20.992261 20 249480 0 327.88916 -1110075.1 0 -1110075.1 2723446.2 524.65172 285.18589 173.82989 218.86039 12.445911 -21.222793 21 249480 0 327.29108 -1110075.1 0 -1110075.1 2723446.2 523.15205 285.0071 173.71409 219.75151 12.559196 -21.504163 22 249480 0 326.36727 -1110075.3 0 -1110075.3 2723446.2 521.52641 284.57764 172.99775 220.95208 12.632845 -21.719151 23 249480 0 325.73306 -1110075.3 0 -1110075.3 2723446.2 519.79523 284.18116 173.22279 221.66096 12.728546 -22.005999 24 249480 0 324.88159 -1110075.4 0 -1110075.4 2723446.2 517.59277 283.71526 173.33675 222.61963 12.832028 -22.299868 25 249480 0 324.46001 -1110075.5 0 -1110075.5 2723446.2 517.14025 283.5844 172.65539 223.22399 12.886842 -22.33671 26 249480 0 324.24703 -1110075.5 0 -1110075.5 2723446.2 516.91812 283.6085 172.21447 223.57059 12.983304 -22.387756 27 249480 0 324.08167 -1110075.5 0 -1110075.5 2723446.2 516.67264 283.74185 171.83051 223.93673 13.065598 -22.398523 28 249480 0 324.0363 -1110075.6 0 -1110075.6 2723446.2 516.53939 283.71883 171.85068 223.9757 13.071657 -22.370138 29 249480 0 324.02712 -1110075.6 0 -1110075.6 2723446.2 516.36039 283.65322 172.06773 223.95346 13.103617 -22.339614 30 249480 0 323.94804 -1110075.6 0 -1110075.6 2723446.2 516.03256 283.66271 172.14885 224.19104 13.181954 -22.255771 31 249480 0 323.62128 -1110075.6 0 -1110075.6 2723446.2 515.53289 283.72683 171.60411 225.01675 13.394092 -22.17929 32 249480 0 323.08398 -1110075.7 0 -1110075.7 2723446.2 513.77438 284.09436 171.3832 226.71912 14.025036 -21.954832 33 249480 0 322.278 -1110075.7 0 -1110075.7 2723446.2 511.71784 284.39746 170.7187 229.35006 14.822602 -21.662633 34 249480 0 321.80013 -1110075.8 0 -1110075.8 2723446.2 511.14406 284.13503 170.12129 230.11407 14.961357 -21.59605 35 249480 0 321.74332 -1110075.9 0 -1110075.9 2723446.2 510.64875 283.94869 170.63253 229.9957 14.969669 -21.560105 36 249480 0 321.64468 -1110075.9 0 -1110075.9 2723446.2 510.43876 283.85453 170.64075 230.0793 14.973334 -21.566629 37 249480 0 321.53698 -1110075.9 0 -1110075.9 2723446.2 510.33366 283.82953 170.44773 230.17973 14.975198 -21.60061 38 249480 0 321.48631 -1110075.9 0 -1110075.9 2723446.2 510.13354 283.86621 170.45917 230.19285 14.97913 -21.660698 39 249480 0 321.2944 -1110075.9 0 -1110075.9 2723446.2 509.89233 283.9129 170.07797 230.46058 14.98821 -21.770653 40 249480 0 320.97227 -1110075.9 0 -1110075.9 2723446.2 509.16734 284.00972 169.73976 230.89136 14.982872 -21.989631 41 249480 0 320.91318 -1110075.9 0 -1110075.9 2723446.2 508.8339 283.93377 169.97187 230.85663 14.955521 -22.059644 42 249480 0 320.8414 -1110075.9 0 -1110075.9 2723446.2 508.63067 283.92585 169.96768 230.9556 14.928846 -22.081476 43 249480 0 320.80245 -1110075.9 0 -1110075.9 2723446.2 508.56936 283.96763 169.87037 231.08513 14.922105 -22.092914 44 249480 0 320.75432 -1110076 0 -1110076 2723446.2 508.3373 284.04941 169.87624 231.30194 14.881243 -22.121873 45 249480 0 320.50857 -1110076 0 -1110076 2723446.2 507.58689 284.4133 169.52551 232.34094 14.732425 -22.212239 46 249480 0 320.37906 -1110076 0 -1110076 2723446.2 506.9534 284.57116 169.61263 232.88012 14.594533 -22.2437 47 249480 0 320.19346 -1110076 0 -1110076 2723446.2 506.40836 284.6606 169.51143 233.27376 14.512835 -22.288706 48 249480 0 319.77595 -1110076.1 0 -1110076.1 2723446.2 504.80012 285.06422 169.46352 234.22657 14.292795 -22.385674 49 249480 0 318.83058 -1110076.1 0 -1110076.1 2723446.2 501.67906 285.99215 168.82053 236.60167 13.987776 -22.702763 50 249480 0 317.70572 -1110076.2 0 -1110076.2 2723446.2 498.33053 287.06403 167.72259 239.48848 13.725147 -22.953946 51 249480 0 317.18814 -1110076.3 0 -1110076.3 2723446.2 496.59132 287.6985 167.27462 241.18443 13.697687 -23.113166 52 249480 0 316.3766 -1110076.3 0 -1110076.3 2723446.2 493.5922 289.18533 166.35227 244.80217 13.677202 -23.188664 53 249480 0 315.60935 -1110076.4 0 -1110076.4 2723446.2 489.12211 291.26952 166.43643 250.75931 13.801597 -23.138972 54 249480 0 314.91952 -1110076.6 0 -1110076.6 2723446.2 486.9114 291.43544 166.41172 253.77839 13.850121 -23.093505 55 249480 0 314.21008 -1110076.7 0 -1110076.7 2723446.2 485.6354 291.3504 165.64445 254.30197 13.826941 -23.088344 56 249480 0 313.96556 -1110076.8 0 -1110076.8 2723446.2 484.90862 291.30562 165.68244 254.28234 13.818052 -23.115964 57 249480 0 313.65412 -1110076.8 0 -1110076.8 2723446.2 483.7972 291.69818 165.46696 254.56669 13.886136 -23.113941 58 249480 0 313.09538 -1110076.9 0 -1110076.9 2723446.2 482.41325 292.26497 164.6079 255.58351 13.981365 -23.114444 59 249480 0 312.69655 -1110076.9 0 -1110076.9 2723446.2 481.39066 292.74805 163.95095 256.62023 14.124455 -23.040512 60 249480 0 312.71613 -1110076.9 0 -1110076.9 2723446.2 481.33641 292.66367 164.14829 256.56807 14.172084 -22.992918 61 249480 0 312.72813 -1110076.9 0 -1110076.9 2723446.2 481.38386 292.52174 164.27877 256.58979 14.214187 -22.944348 62 249480 0 312.74557 -1110077 0 -1110077 2723446.2 481.44572 292.48682 164.30418 256.78001 14.276042 -22.853201 63 249480 0 312.88326 -1110077 0 -1110077 2723446.2 481.66512 292.47113 164.51352 257.09469 14.348095 -22.765115 64 249480 0 312.844 -1110077 0 -1110077 2723446.2 481.54069 292.44932 164.54199 257.06067 14.323912 -22.803212 65 249480 0 312.6746 -1110077 0 -1110077 2723446.2 481.05806 292.55187 164.41387 257.15016 14.287834 -22.833329 66 249480 0 312.48087 -1110077 0 -1110077 2723446.2 480.58509 292.72995 164.12757 257.49992 14.243343 -22.864963 67 249480 0 312.10945 -1110077.1 0 -1110077.1 2723446.2 479.59103 292.9976 163.73973 257.85092 14.115658 -22.898796 68 249480 0 312.01118 -1110077.1 0 -1110077.1 2723446.2 479.09094 293.16968 163.77293 257.92706 14.034816 -22.925011 69 249480 0 312.05405 -1110077.1 0 -1110077.1 2723446.2 479.13751 293.18682 163.83781 257.95882 14.037562 -22.899184 70 249480 0 312.05965 -1110077.1 0 -1110077.1 2723446.2 479.3057 293.09059 163.78266 257.9821 14.03887 -22.85863 71 249480 0 312.15759 -1110077.1 0 -1110077.1 2723446.2 479.46238 293.07245 163.93795 257.9921 14.01264 -22.847891 72 249480 0 312.18609 -1110077.1 0 -1110077.1 2723446.2 479.52489 293.10458 163.9288 258.06615 13.963939 -22.824429 73 249480 0 312.16354 -1110077.1 0 -1110077.1 2723446.2 479.45175 293.15897 163.8799 258.10765 13.851379 -22.847936 74 249480 0 312.10589 -1110077.1 0 -1110077.1 2723446.2 478.99907 293.29436 164.02424 258.12735 13.627645 -22.938267 75 249480 0 311.82694 -1110077.2 0 -1110077.2 2723446.2 478.05761 293.64894 163.77426 258.43378 13.19145 -23.069889 76 249480 0 311.57857 -1110077.2 0 -1110077.2 2723446.2 477.70296 293.75787 163.27489 258.69424 13.067512 -23.069117 77 249480 0 311.57352 -1110077.2 0 -1110077.2 2723446.2 477.49821 293.91656 163.30579 258.71266 12.942677 -23.070377 78 249480 0 311.60404 -1110077.2 0 -1110077.2 2723446.2 477.45034 293.84854 163.51324 258.6299 12.881019 -23.05893 79 249480 0 311.5576 -1110077.2 0 -1110077.2 2723446.2 477.45581 293.8159 163.4011 258.71014 12.87219 -23.044907 80 249480 0 311.54726 -1110077.2 0 -1110077.2 2723446.2 477.46966 293.82147 163.35065 258.76301 12.855713 -23.041936 81 249480 0 311.55309 -1110077.2 0 -1110077.2 2723446.2 477.51038 293.7856 163.36329 258.71997 12.826954 -23.034913 82 249480 0 311.56522 -1110077.2 0 -1110077.2 2723446.2 477.52785 293.77656 163.39123 258.65988 12.779087 -23.049916 83 249480 0 311.53491 -1110077.2 0 -1110077.2 2723446.2 477.49774 293.77584 163.33117 258.67815 12.668735 -23.072533 84 249480 0 311.36066 -1110077.2 0 -1110077.2 2723446.2 477.30089 293.7206 163.0605 258.52602 11.818646 -23.317726 85 249480 0 311.14797 -1110077.3 0 -1110077.3 2723446.2 477.06887 293.62434 162.75068 258.17985 10.595949 -23.593538 86 249480 0 311.11651 -1110077.3 0 -1110077.3 2723446.2 477.02021 293.55309 162.77622 258.07657 10.545177 -23.55587 87 249480 0 311.13695 -1110077.3 0 -1110077.3 2723446.2 477.02923 293.49902 162.88261 257.94229 10.451778 -23.540497 88 249480 0 311.1318 -1110077.3 0 -1110077.3 2723446.2 477.03744 293.47311 162.88486 257.95888 10.40957 -23.517325 89 249480 0 311.11907 -1110077.3 0 -1110077.3 2723446.2 477.0303 293.46807 162.85884 258.00101 10.405694 -23.515929 90 249480 0 311.11995 -1110077.3 0 -1110077.3 2723446.2 477.02685 293.47917 162.85382 258.01961 10.388036 -23.529579 91 249480 0 311.11521 -1110077.3 0 -1110077.3 2723446.2 477.01468 293.49604 162.83492 258.05668 10.357437 -23.52841 92 249480 0 311.0996 -1110077.3 0 -1110077.3 2723446.2 476.98373 293.50369 162.81139 258.0936 10.27634 -23.532885 93 249480 0 311.07993 -1110077.3 0 -1110077.3 2723446.2 476.93976 293.52112 162.77891 258.13062 10.228768 -23.522879 94 249480 0 311.06486 -1110077.3 0 -1110077.3 2723446.2 476.89651 293.53269 162.76537 258.16595 10.185136 -23.515395 95 249480 0 311.05206 -1110077.3 0 -1110077.3 2723446.2 476.86953 293.51974 162.76691 258.18269 10.175549 -23.519536 96 249480 0 311.00076 -1110077.3 0 -1110077.3 2723446.2 476.76282 293.53518 162.70427 258.28993 10.187377 -23.526229 97 249480 0 310.95007 -1110077.3 0 -1110077.3 2723446.2 476.65505 293.53491 162.66025 258.38463 10.197637 -23.528594 98 249480 0 310.84258 -1110077.3 0 -1110077.3 2723446.2 476.46325 293.49979 162.56469 258.55077 10.206054 -23.525752 99 249480 0 310.81635 -1110077.3 0 -1110077.3 2723446.2 476.4283 293.48494 162.53581 258.57096 10.195503 -23.525215 100 249480 0 310.8174 -1110077.3 0 -1110077.3 2723446.2 476.40881 293.46912 162.57428 258.55043 10.166735 -23.53015 101 249480 0 310.81749 -1110077.3 0 -1110077.3 2723446.2 476.40462 293.44768 162.60017 258.55701 10.139789 -23.53283 102 249480 0 310.78676 -1110077.3 0 -1110077.3 2723446.2 476.40478 293.40441 162.55108 258.63503 10.06007 -23.550048 103 249480 0 310.76596 -1110077.3 0 -1110077.3 2723446.2 476.4072 293.35661 162.53408 258.69655 9.9721365 -23.564254 104 249480 0 310.77407 -1110077.3 0 -1110077.3 2723446.2 476.40053 293.33656 162.58513 258.66737 9.9565291 -23.564835 105 249480 0 310.77423 -1110077.3 0 -1110077.3 2723446.2 476.38981 293.32504 162.60782 258.64343 9.9441037 -23.574313 106 249480 0 310.73125 -1110077.3 0 -1110077.3 2723446.2 476.36382 293.32149 162.50843 258.71017 9.9447811 -23.572307 107 249480 0 310.69741 -1110077.3 0 -1110077.3 2723446.2 476.33189 293.30007 162.46028 258.75515 9.9416932 -23.576886 108 249480 0 310.6915 -1110077.3 0 -1110077.3 2723446.2 476.30269 293.2911 162.48072 258.72315 9.9288989 -23.58341 109 249480 0 310.63509 -1110077.3 0 -1110077.3 2723446.2 476.18527 293.28248 162.43753 258.72056 9.8730511 -23.604201 110 249480 0 310.41874 -1110077.4 0 -1110077.4 2723446.2 475.81538 293.22682 162.214 258.87379 9.6471866 -23.677005 111 249480 0 310.14931 -1110077.4 0 -1110077.4 2723446.2 475.35732 293.12265 161.96796 259.00995 9.3401852 -23.74943 112 249480 0 310.02506 -1110077.4 0 -1110077.4 2723446.2 475.16104 293.00117 161.91296 258.95361 9.1221135 -23.796432 113 249480 0 309.90702 -1110077.4 0 -1110077.4 2723446.2 475.11391 292.82574 161.7814 259.01831 8.7903887 -23.821345 114 249480 0 309.74987 -1110077.4 0 -1110077.4 2723446.2 475.13285 292.53787 161.57888 259.1826 8.2012698 -23.896488 115 249480 0 309.67435 -1110077.4 0 -1110077.4 2723446.2 475.10706 292.36392 161.55208 259.18427 7.9983898 -23.946492 116 249480 0 309.60089 -1110077.4 0 -1110077.4 2723446.2 474.9815 292.31501 161.50615 259.19461 7.9715532 -23.976028 117 249480 0 309.55818 -1110077.5 0 -1110077.5 2723446.2 474.91011 292.32819 161.43624 259.2395 7.9674594 -23.9953 118 249480 0 309.51701 -1110077.5 0 -1110077.5 2723446.2 474.8327 292.3199 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-30.573366 919 249480 0 300.13733 -1110078 0 -1110078 2723446.2 466.12235 282.99989 151.28975 265.98586 -25.426912 -30.57336 920 249480 0 300.13617 -1110078 0 -1110078 2723446.2 466.12173 282.99873 151.28805 265.98667 -25.426726 -30.573289 921 249480 0 300.13415 -1110078 0 -1110078 2723446.2 466.12077 282.99634 151.28533 265.98785 -25.426548 -30.573405 922 249480 0 300.13316 -1110078 0 -1110078 2723446.2 466.12009 282.99469 151.28469 265.98804 -25.426572 -30.573748 923 249480 0 300.13169 -1110078 0 -1110078 2723446.2 466.11971 282.99241 151.28293 265.98842 -25.426569 -30.573758 924 249480 0 300.13099 -1110078 0 -1110078 2723446.2 466.11987 282.99152 151.2816 265.98887 -25.426688 -30.573573 925 249480 0 300.13072 -1110078 0 -1110078 2723446.2 466.11985 282.99115 151.28115 265.98904 -25.426852 -30.573563 926 249480 0 300.13079 -1110078 0 -1110078 2723446.2 466.11983 282.99109 151.28145 265.98891 -25.42696 -30.573697 927 249480 0 300.13077 -1110078 0 -1110078 2723446.2 466.11995 282.991 151.28137 265.98887 -25.427033 -30.573715 928 249480 0 300.13072 -1110078 0 -1110078 2723446.2 466.12001 282.99089 151.28125 265.98873 -25.427181 -30.573691 929 249480 0 300.13078 -1110078 0 -1110078 2723446.2 466.1201 282.99086 151.28138 265.98845 -25.427317 -30.573673 930 249480 0 300.13062 -1110078 0 -1110078 2723446.2 466.12022 282.99069 151.28094 265.98832 -25.427453 -30.573545 931 249480 0 300.13053 -1110078 0 -1110078 2723446.2 466.12032 282.99051 151.28076 265.98808 -25.427509 -30.57351 932 249480 0 300.13058 -1110078 0 -1110078 2723446.2 466.12029 282.99047 151.28097 265.98777 -25.427482 -30.573567 933 249480 0 300.12992 -1110078 0 -1110078 2723446.2 466.12007 282.98983 151.27987 265.98662 -25.427066 -30.573275 934 249480 0 300.1289 -1110078 0 -1110078 2723446.2 466.11997 282.98883 151.27791 265.98536 -25.426571 -30.572998 935 249480 0 300.12689 -1110078 0 -1110078 2723446.2 466.11929 282.98684 151.27454 265.98222 -25.425492 -30.572545 936 249480 0 300.12308 -1110078 0 -1110078 2723446.2 466.11817 282.9822 151.26889 265.97453 -25.422873 -30.571832 937 249480 0 300.1155 -1110078 0 -1110078 2723446.2 466.11654 282.97418 151.25578 265.96527 -25.4189 -30.570051 938 249480 0 300.11367 -1110078 0 -1110078 2723446.2 466.11632 282.97207 151.25262 265.96355 -25.418148 -30.569677 939 249480 0 300.11372 -1110078 0 -1110078 2723446.2 466.11625 282.97173 151.25318 265.9639 -25.418397 -30.569998 940 249480 0 300.11291 -1110078 0 -1110078 2723446.2 466.11663 282.97006 151.25203 265.96688 -25.419033 -30.569994 941 249480 0 300.11275 -1110078 0 -1110078 2723446.2 466.11678 282.96923 151.25225 265.9685 -25.41957 -30.570494 942 249480 0 300.11295 -1110078 0 -1110078 2723446.2 466.1166 282.96919 151.25306 265.96895 -25.419938 -30.570847 943 249480 0 300.1126 -1110078 0 -1110078 2723446.2 466.11659 282.96864 151.25258 265.97055 -25.420515 -30.571151 944 249480 0 300.11215 -1110078 0 -1110078 2723446.2 466.11626 282.96795 151.25223 265.97219 -25.420957 -30.571097 945 249480 0 300.11189 -1110078 0 -1110078 2723446.2 466.11596 282.96698 151.25272 265.97432 -25.421775 -30.571801 946 249480 0 300.11023 -1110078 0 -1110078 2723446.2 466.11463 282.96406 151.25199 265.98222 -25.424068 -30.57254 947 249480 0 300.10965 -1110078 0 -1110078 2723446.2 466.11417 282.963 151.25177 265.98562 -25.425032 -30.57294 948 249480 0 300.10974 -1110078 0 -1110078 2723446.2 466.11416 282.96313 151.25193 265.98557 -25.42504 -30.572983 949 249480 0 300.10974 -1110078 0 -1110078 2723446.2 466.11415 282.96315 151.25192 265.98566 -25.42507 -30.57291 950 249480 0 300.10975 -1110078 0 -1110078 2723446.2 466.11422 282.96306 151.25197 265.98571 -25.425162 -30.573136 951 249480 0 300.10975 -1110078 0 -1110078 2723446.2 466.11422 282.96306 151.25197 265.98571 -25.425162 -30.573136 Loop time of 3832.99 on 4 procs for 951 steps with 249480 atoms 98.7% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1110064.11780881 -1110077.96447209 -1110077.96447209 Force two-norm initial, final = 8.3163483 0.0022405782 Force max component initial, final = 0.61493785 0.00015455888 Final line search alpha, max atom move = 0.00390625 6.0374561e-07 Iterations, force evaluations = 951 3826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3739 | 3762.3 | 3792.1 | 36.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 35.4 | 64.771 | 88.595 | 274.2 | 1.69 Output | 0.60995 | 0.61699 | 0.63754 | 1.5 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.305 | | | 0.14 Nlocal: 62370 ave 62986 max 61754 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 35516.8 ave 36137 max 34897 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: 5.37405e+06 ave 5.425e+06 max 5.32314e+06 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 21496200 Ave neighs/atom = 86.164021 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 = 56 85 17 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 : 951 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) = 46.48 | 46.69 | 46.91 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 951 249480 0 300.10975 -1110078 0 -1110078 2723446.2 466.11422 282.96306 151.25197 265.98571 -25.425162 -30.573136 952 249480 0 4.3482345 -1110078 0 -1110078 2723709.2 145.27494 -9.7639989 -122.46624 261.91253 23.387945 4.1178484 953 249480 0 -45.872615 -1110078 0 -1110078 2723753.8 38.740487 -53.1949 -123.16343 250.32183 -75.855308 -20.637422 954 249480 0 -48.625165 -1110078.1 0 -1110078.1 2723756.1 -65.007978 -44.20737 -36.660146 225.01456 -10.152562 10.585757 955 249480 0 101.66914 -1110078.1 0 -1110078.1 2723622.4 97.421062 103.6108 103.97557 202.68427 40.44719 -7.0893432 956 249480 0 165.06844 -1110078.1 0 -1110078.1 2723565.9 182.92422 162.62489 149.65622 158.19464 2.7435761 -46.544855 957 249480 0 -4.2780692 -1110078.1 0 -1110078.1 2723716.5 19.425605 -7.8236829 -24.43613 136.46992 -8.6791518 -14.750475 958 249480 0 1.1678492 -1110078.1 0 -1110078.1 2723711.7 20.938737 -1.5758037 -15.859386 131.83672 13.663937 5.4584271 959 249480 0 6.0561482 -1110078.1 0 -1110078.1 2723707.3 12.211407 6.1267415 -0.16970348 113.25126 -30.456215 7.3850247 960 249480 0 1.2567307 -1110078.1 0 -1110078.1 2723711.5 -16.242927 5.9427231 14.070396 75.50524 8.6221241 18.975465 961 249480 0 -3.4422148 -1110078.1 0 -1110078.1 2723715.7 -22.101296 1.045798 10.728854 55.200121 -18.24401 -21.534574 962 249480 0 -4.7960226 -1110078.1 0 -1110078.1 2723716.8 -21.699291 -1.197108 8.5083313 34.370665 -12.205777 -37.256524 963 249480 0 -1.7899891 -1110078.1 0 -1110078.1 2723714.2 -16.345422 1.1780643 9.7973908 28.784119 7.7583806 -15.340415 964 249480 0 0.23404434 -1110078.1 0 -1110078.1 2723712.4 -11.404375 2.6036294 9.5028789 27.308222 -4.9504114 -3.1265898 965 249480 0 0.45379565 -1110078.1 0 -1110078.1 2723712.2 -7.8594975 2.1279389 7.0929455 25.482465 3.5269722 5.6804944 966 249480 0 -0.40739819 -1110078.1 0 -1110078.1 2723712.9 3.3118474 -1.1927602 -3.3412817 18.484443 1.5637681 7.1844582 967 249480 0 0.067123022 -1110078.1 0 -1110078.1 2723712.5 3.4778247 -0.60507933 -2.6713763 17.769251 -3.1285104 -1.0505833 968 249480 0 0.29164123 -1110078.1 0 -1110078.1 2723712.3 2.8174097 -0.13178497 -1.8107011 16.615832 1.8634199 -3.7665478 969 249480 0 -1.1216661 -1110078.1 0 -1110078.1 2723713.6 -5.3296741 0.276922 1.6877537 7.2318864 2.4013374 5.8915648 970 249480 0 -0.24118738 -1110078.1 0 -1110078.1 2723712.8 -5.1813317 1.3039745 3.1537951 4.7744279 -2.961051 1.6970062 971 249480 0 0.36709348 -1110078.1 0 -1110078.1 2723712.2 -4.1931173 1.7370643 3.5573335 3.4413142 -1.0413939 -0.60809514 972 249480 0 0.11438152 -1110078.1 0 -1110078.1 2723712.5 -3.9257224 1.3159746 2.9528924 3.2951545 0.2823754 0.0031253454 973 249480 0 -0.37409685 -1110078.1 0 -1110078.1 2723712.9 -1.9191894 0.037683395 0.7592155 2.5830107 -0.85782877 -0.07197279 974 249480 0 -0.13093708 -1110078.1 0 -1110078.1 2723712.7 -1.1129755 0.11004767 0.6101166 2.3878933 0.25098574 0.21448306 975 249480 0 0.49611159 -1110078.1 0 -1110078.1 2723712.1 0.57561434 0.44625548 0.46646495 1.9121381 -0.17542948 -0.35363284 976 249480 0 -0.30297301 -1110078.1 0 -1110078.1 2723712.8 0.39142559 -0.50244568 -0.79789895 1.4958835 0.42591174 0.18014087 977 249480 0 -0.67011399 -1110078.1 0 -1110078.1 2723713.2 0.44470722 -0.96038411 -1.4946651 1.1089713 0.12708809 0.32047557 978 249480 0 0.041380316 -1110078.1 0 -1110078.1 2723712.5 1.0151897 -0.20216858 -0.68888016 1.0494493 -0.22101303 -0.027770243 979 249480 0 0.55077601 -1110078.1 0 -1110078.1 2723712.1 0.95557868 0.47428709 0.22246225 0.97020771 0.61142041 -0.048710609 980 249480 0 0.65446034 -1110078.1 0 -1110078.1 2723712 0.51933578 0.73476554 0.7092797 0.88720528 0.67256262 -0.17256057 981 249480 0 0.48377254 -1110078.1 0 -1110078.1 2723712.1 0.32501862 0.56957409 0.55672491 0.87399549 0.36242411 -0.20133339 982 249480 0 0.0059904479 -1110078.1 0 -1110078.1 2723712.5 -0.11923957 0.076572623 0.060638294 0.84370517 -0.23954272 -0.14988936 983 249480 0 -0.075983818 -1110078.1 0 -1110078.1 2723712.6 -0.19007067 -0.010857217 -0.027023566 0.83201381 -0.23945377 -0.09258619 984 249480 0 -0.075983818 -1110078.1 0 -1110078.1 2723712.6 -0.19007067 -0.010857217 -0.027023566 0.83201381 -0.23945377 -0.09258619 Loop time of 196.985 on 4 procs for 33 steps with 249480 atoms 98.7% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1110077.96447209 -1110078.13605788 -1110078.13605788 Force two-norm initial, final = 1044.3636 2.3261123 Force max component initial, final = 792.32031 2.0398367 Final line search alpha, max atom move = 1.4960794e-09 3.0517578e-09 Iterations, force evaluations = 33 193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.03 | 191.41 | 193.61 | 15.5 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.992 | 4.1434 | 6.4728 | 104.5 | 2.10 Output | 0.017835 | 0.018002 | 0.018422 | 0.2 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.414 | | | 0.72 Nlocal: 62370 ave 62832 max 61908 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 35433.2 ave 35831 max 35042 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: 5.3728e+06 ave 5.41105e+06 max 5.33454e+06 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 21491184 Ave neighs/atom = 86.143915 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 1:07:13