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 (220.85493 332.69921 66.524669) with tilt (0 -0.41823011 0) 2 by 2 by 1 MPI processor grid reading atoms ... 324576 atoms reading velocities ... 324576 velocities read_data CPU = 5.064 seconds Changing box ... triclinic box = (0 0 0) to (220.85493 332.69921 66.524669) with tilt (0 -0.41823011 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_601539325066_000#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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 54 82 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) = 77.2 | 77.66 | 77.96 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 324576 0 436.72816 -1872652 0 -1872652 4888117.1 516.0884 358.68768 435.40839 101.90485 1.7781312 -0.82468052 1 324576 0 436.36325 -1872654 0 -1872654 4888117.1 516.69024 358.77382 433.62569 103.01111 1.6639645 -0.746101 2 324576 0 447.712 -1872656.4 0 -1872656.4 4888117.1 527.20748 368.47969 447.44883 104.21757 0.76627086 -0.63745695 3 324576 0 450.86155 -1872657.5 0 -1872657.5 4888117.1 530.87999 371.81312 449.89154 105.14172 0.14794508 -0.38081284 4 324576 0 445.71207 -1872658.2 0 -1872658.2 4888117.1 525.69156 366.93118 444.51346 106.19708 -0.58763444 -0.054561991 5 324576 0 444.48205 -1872658.7 0 -1872658.7 4888117.1 524.04275 365.48664 443.91675 106.73669 -1.1610247 0.085810294 6 324576 0 446.08992 -1872659.3 0 -1872659.3 4888117.1 525.8317 367.45684 444.98124 107.80893 -1.8468379 0.20170965 7 324576 0 448.76266 -1872659.8 0 -1872659.8 4888117.1 527.84627 370.31482 448.12688 108.79013 -3.0772987 0.38830983 8 324576 0 451.62518 -1872660.4 0 -1872660.4 4888117.1 530.53805 375.00342 449.33408 111.70131 -5.4432464 0.74934016 9 324576 0 451.54391 -1872660.8 0 -1872660.8 4888117.1 530.29556 376.24317 448.09301 113.51296 -6.4725742 0.66338209 10 324576 0 450.48795 -1872661 0 -1872661 4888117.1 528.65624 375.38706 447.42055 113.49967 -6.6387694 0.41211985 11 324576 0 448.51215 -1872661.1 0 -1872661.1 4888117.1 525.8223 374.35404 445.36009 113.6783 -7.0552881 -0.12034123 12 324576 0 445.70386 -1872661.3 0 -1872661.3 4888117.1 520.57862 373.44459 443.08838 113.84398 -8.0546199 -1.4540332 13 324576 0 445.83048 -1872661.5 0 -1872661.5 4888117.1 519.65057 374.18455 443.65632 113.89744 -8.5478202 -2.054518 14 324576 0 446.80192 -1872661.7 0 -1872661.7 4888117.1 519.29204 376.77529 444.33843 114.46323 -9.4570831 -3.2238805 15 324576 0 448.382 -1872661.8 0 -1872661.8 4888117.1 518.72542 380.3794 446.04118 115.10071 -10.718583 -4.901934 16 324576 0 447.44925 -1872662.2 0 -1872662.2 4888117.1 515.2519 381.41061 445.68523 116.13022 -11.975689 -6.8321406 17 324576 0 445.11994 -1872662.7 0 -1872662.7 4888117.1 510.74578 381.48616 443.1279 117.80733 -13.216511 -8.894336 18 324576 0 444.15019 -1872662.9 0 -1872662.9 4888117.1 508.31078 382.00517 442.13462 118.90684 -13.861825 -10.253368 19 324576 0 443.68158 -1872663.2 0 -1872663.2 4888117.1 505.77449 383.9426 441.32765 120.77464 -14.703942 -12.227512 20 324576 0 444.90546 -1872664 0 -1872664 4888117.1 500.40778 393.11093 441.19766 128.23326 -17.200966 -18.116839 21 324576 0 445.5859 -1872664.3 0 -1872664.3 4888117.1 499.12412 396.87033 440.76327 132.30874 -18.255755 -19.97293 22 324576 0 443.58287 -1872664.7 0 -1872664.7 4888117.1 496.89214 395.80701 438.04947 133.1875 -18.138089 -20.2308 23 324576 0 442.64499 -1872665 0 -1872665 4888117.1 495.34787 395.791 436.79608 133.91415 -17.903602 -20.289044 24 324576 0 443.01454 -1872665.2 0 -1872665.2 4888117.1 494.31072 397.49249 437.24042 134.88501 -17.529101 -20.273876 25 324576 0 442.94034 -1872665.3 0 -1872665.3 4888117.1 492.67283 399.49332 436.65486 136.69763 -16.957521 -20.232352 26 324576 0 442.31457 -1872665.5 0 -1872665.5 4888117.1 491.28112 400.20989 435.4527 138.14112 -16.664787 -20.318882 27 324576 0 442.06562 -1872665.6 0 -1872665.6 4888117.1 490.2578 400.83351 435.10554 139.25666 -16.657882 -20.57578 28 324576 0 441.77859 -1872665.8 0 -1872665.8 4888117.1 488.5875 402.60171 434.14656 141.86753 -16.610418 -21.177537 29 324576 0 442.00835 -1872665.9 0 -1872665.9 4888117.1 487.19285 405.31181 433.52038 145.22785 -16.349823 -21.682421 30 324576 0 442.7595 -1872666.1 0 -1872666.1 4888117.1 486.09263 408.54142 433.64446 148.50499 -15.91464 -21.857799 31 324576 0 443.08006 -1872666.5 0 -1872666.5 4888117.1 484.59378 411.52597 433.12043 151.69035 -15.288202 -21.854344 32 324576 0 443.14127 -1872666.6 0 -1872666.6 4888117.1 483.88914 412.84563 432.68903 153.12443 -14.989455 -21.81437 33 324576 0 443.41178 -1872666.7 0 -1872666.7 4888117.1 482.7822 414.97792 432.4752 155.19299 -14.647399 -21.75945 34 324576 0 444.13568 -1872666.8 0 -1872666.8 4888117.1 481.43787 418.37485 432.59432 158.44505 -14.256301 -21.686824 35 324576 0 445.05086 -1872667 0 -1872667 4888117.1 479.92215 422.47697 432.75346 162.5402 -13.822954 -21.622023 36 324576 0 445.44398 -1872667.2 0 -1872667.2 4888117.1 478.0193 426.37018 431.94246 167.0503 -13.439322 -21.821675 37 324576 0 446.14586 -1872667.4 0 -1872667.4 4888117.1 476.44306 430.38233 431.6122 171.50684 -13.080027 -22.068177 38 324576 0 447.24873 -1872667.5 0 -1872667.5 4888117.1 475.33786 434.32642 432.0819 175.60829 -12.72404 -22.222843 39 324576 0 447.53956 -1872667.6 0 -1872667.6 4888117.1 474.65757 436.03942 431.92168 177.64317 -12.51666 -22.280018 40 324576 0 447.40058 -1872667.6 0 -1872667.6 4888117.1 474.17623 436.34894 431.67658 178.08231 -12.460938 -22.304876 41 324576 0 447.34921 -1872667.7 0 -1872667.7 4888117.1 473.76214 436.57949 431.70601 178.20212 -12.42474 -22.305897 42 324576 0 447.3075 -1872667.7 0 -1872667.7 4888117.1 473.33538 436.89661 431.6905 178.40654 -12.38848 -22.29861 43 324576 0 447.19522 -1872667.7 0 -1872667.7 4888117.1 473.1261 436.95872 431.50084 178.50114 -12.397644 -22.332404 44 324576 0 447.14233 -1872667.7 0 -1872667.7 4888117.1 472.77722 437.26113 431.38866 178.67891 -12.425875 -22.393974 45 324576 0 447.1528 -1872667.8 0 -1872667.8 4888117.1 472.5544 437.52829 431.37571 178.82493 -12.453048 -22.428835 46 324576 0 447.11082 -1872667.8 0 -1872667.8 4888117.1 472.25066 437.75777 431.32403 178.95333 -12.475014 -22.445871 47 324576 0 447.04042 -1872667.8 0 -1872667.8 4888117.1 471.79461 438.102 431.22466 179.18702 -12.485092 -22.457269 48 324576 0 446.95394 -1872667.8 0 -1872667.8 4888117.1 470.87066 438.92185 431.0693 179.7116 -12.500712 -22.482741 49 324576 0 446.95587 -1872667.9 0 -1872667.9 4888117.1 470.12588 439.73974 431.002 180.26061 -12.495845 -22.509035 50 324576 0 447.1096 -1872667.9 0 -1872667.9 4888117.1 468.10226 442.43728 430.78925 182.04968 -12.469868 -22.561016 51 324576 0 447.06982 -1872668 0 -1872668 4888117.1 467.39088 443.20514 430.61342 182.66598 -12.460347 -22.568175 52 324576 0 446.9297 -1872668.1 0 -1872668.1 4888117.1 467.24702 443.07276 430.46931 182.71394 -12.462599 -22.570135 53 324576 0 446.93998 -1872668.1 0 -1872668.1 4888117.1 467.2588 443.06617 430.49497 182.75767 -12.46523 -22.556538 54 324576 0 446.97409 -1872668.1 0 -1872668.1 4888117.1 467.28399 443.08865 430.54963 182.89727 -12.453327 -22.542997 55 324576 0 446.99857 -1872668.1 0 -1872668.1 4888117.1 467.33108 443.10814 430.5565 183.02951 -12.434787 -22.525219 56 324576 0 446.98758 -1872668.1 0 -1872668.1 4888117.1 467.33497 443.10486 430.52292 183.07676 -12.426012 -22.520991 57 324576 0 447.00699 -1872668.1 0 -1872668.1 4888117.1 467.3365 443.15951 430.52495 183.20118 -12.382984 -22.518185 58 324576 0 447.02775 -1872668.1 0 -1872668.1 4888117.1 467.35761 443.21714 430.50849 183.31648 -12.35551 -22.506061 59 324576 0 447.3509 -1872668.1 0 -1872668.1 4888117.1 467.48999 443.8776 430.68511 184.43038 -12.106445 -22.388321 60 324576 0 448.09665 -1872668.2 0 -1872668.2 4888117.1 467.94059 445.27954 431.06982 186.89166 -11.560796 -22.072703 61 324576 0 448.02861 -1872668.2 0 -1872668.2 4888117.1 467.73831 445.48048 430.86702 187.41625 -11.490121 -22.074061 62 324576 0 448.01633 -1872668.2 0 -1872668.2 4888117.1 467.50627 445.73409 430.80864 187.7531 -11.449492 -22.098809 63 324576 0 448.02526 -1872668.3 0 -1872668.3 4888117.1 467.22576 446.08856 430.76146 187.89087 -11.43759 -22.144613 64 324576 0 448.06379 -1872668.3 0 -1872668.3 4888117.1 466.41444 447.02832 430.74862 188.18635 -11.420227 -22.275511 65 324576 0 447.94267 -1872668.3 0 -1872668.3 4888117.1 465.15567 448.24937 430.42298 188.71888 -11.398658 -22.45113 66 324576 0 447.85357 -1872668.3 0 -1872668.3 4888117.1 464.38092 448.99751 430.18227 189.11625 -11.371335 -22.544056 67 324576 0 447.85378 -1872668.4 0 -1872668.4 4888117.1 464.36427 448.99105 430.20602 189.14974 -11.370491 -22.529381 68 324576 0 447.81168 -1872668.4 0 -1872668.4 4888117.1 464.40708 448.88495 430.14303 189.22227 -11.363363 -22.505922 69 324576 0 447.80839 -1872668.4 0 -1872668.4 4888117.1 464.43816 448.81464 430.17236 189.30054 -11.352516 -22.476949 70 324576 0 447.80927 -1872668.4 0 -1872668.4 4888117.1 464.45361 448.81847 430.15573 189.39711 -11.334297 -22.456091 71 324576 0 447.85973 -1872668.4 0 -1872668.4 4888117.1 464.54692 448.87737 430.1549 189.59901 -11.30461 -22.414457 72 324576 0 447.92811 -1872668.4 0 -1872668.4 4888117.1 464.5791 448.95157 430.25365 189.70911 -11.286369 -22.390272 73 324576 0 447.93784 -1872668.4 0 -1872668.4 4888117.1 464.54572 449.02225 430.24554 189.87143 -11.2764 -22.368336 74 324576 0 447.90429 -1872668.4 0 -1872668.4 4888117.1 464.48793 449.04883 430.17611 189.94178 -11.273963 -22.368493 75 324576 0 447.84814 -1872668.4 0 -1872668.4 4888117.1 464.2166 449.24733 430.08048 190.11469 -11.260759 -22.385888 76 324576 0 447.79235 -1872668.4 0 -1872668.4 4888117.1 463.71805 449.74225 429.91673 190.51533 -11.234136 -22.423136 77 324576 0 447.78438 -1872668.5 0 -1872668.5 4888117.1 463.27786 450.31171 429.76356 191.00615 -11.18457 -22.448809 78 324576 0 447.97121 -1872668.5 0 -1872668.5 4888117.1 462.44335 451.72139 429.74889 191.94187 -11.06328 -22.488198 79 324576 0 448.00815 -1872668.5 0 -1872668.5 4888117.1 462.00261 452.31137 429.71045 192.39043 -11.002323 -22.492325 80 324576 0 447.96972 -1872668.6 0 -1872668.6 4888117.1 461.76072 452.58626 429.56219 192.72792 -10.941043 -22.496749 81 324576 0 447.9784 -1872668.6 0 -1872668.6 4888117.1 461.58812 452.82616 429.52091 193.08283 -10.886122 -22.4722 82 324576 0 448.01481 -1872668.6 0 -1872668.6 4888117.1 461.40556 453.10169 429.53717 193.47904 -10.819637 -22.441968 83 324576 0 448.00715 -1872668.6 0 -1872668.6 4888117.1 461.33935 453.19483 429.48727 193.65118 -10.785251 -22.424358 84 324576 0 448.04377 -1872668.6 0 -1872668.6 4888117.1 461.33891 453.29133 429.50106 193.76952 -10.757392 -22.406024 85 324576 0 448.06283 -1872668.6 0 -1872668.6 4888117.1 461.32612 453.32181 429.54057 193.81298 -10.750109 -22.398705 86 324576 0 448.03855 -1872668.6 0 -1872668.6 4888117.1 461.28254 453.3457 429.48743 193.88482 -10.736146 -22.388217 87 324576 0 448.03745 -1872668.7 0 -1872668.7 4888117.1 461.22687 453.45702 429.42847 194.00877 -10.707988 -22.37253 88 324576 0 448.10639 -1872668.7 0 -1872668.7 4888117.1 461.19238 453.66174 429.46506 194.17029 -10.670259 -22.34094 89 324576 0 448.1566 -1872668.7 0 -1872668.7 4888117.1 461.16207 453.7791 429.52864 194.29522 -10.650526 -22.325133 90 324576 0 448.10116 -1872668.7 0 -1872668.7 4888117.1 461.05424 453.81483 429.43442 194.41738 -10.620742 -22.335191 91 324576 0 448.02849 -1872668.7 0 -1872668.7 4888117.1 460.88198 453.95401 429.24949 194.69442 -10.56709 -22.345845 92 324576 0 448.09631 -1872668.7 0 -1872668.7 4888117.1 460.62361 454.42778 429.23755 195.19374 -10.446317 -22.356967 93 324576 0 448.1287 -1872668.7 0 -1872668.7 4888117.1 460.44527 454.6827 429.25812 195.43869 -10.37289 -22.368913 94 324576 0 448.09506 -1872668.8 0 -1872668.8 4888117.1 460.3464 454.75645 429.18234 195.52329 -10.353323 -22.362372 95 324576 0 448.09754 -1872668.8 0 -1872668.8 4888117.1 460.29437 454.81428 429.18396 195.54198 -10.34441 -22.356636 96 324576 0 448.12559 -1872668.8 0 -1872668.8 4888117.1 460.26434 454.88925 429.22319 195.55214 -10.336867 -22.350901 97 324576 0 448.11543 -1872668.8 0 -1872668.8 4888117.1 460.15405 454.99346 429.19879 195.5723 -10.327172 -22.336626 98 324576 0 448.07086 -1872668.8 0 -1872668.8 4888117.1 460.023 455.09586 429.09372 195.63713 -10.318164 -22.333091 99 324576 0 448.05887 -1872668.8 0 -1872668.8 4888117.1 459.71092 455.46186 429.00383 195.79276 -10.303229 -22.311608 100 324576 0 448.10677 -1872668.8 0 -1872668.8 4888117.1 459.53671 455.71849 429.06511 195.8857 -10.293947 -22.296205 101 324576 0 448.05829 -1872668.8 0 -1872668.8 4888117.1 459.32702 455.90202 428.94582 196.064 -10.28613 -22.310012 102 324576 0 447.90213 -1872668.9 0 -1872668.9 4888117.1 458.87277 456.17837 428.65524 196.44273 -10.263426 -22.353414 103 324576 0 447.89893 -1872668.9 0 -1872668.9 4888117.1 458.74378 456.26927 428.68374 196.54501 -10.243341 -22.367002 104 324576 0 447.88877 -1872668.9 0 -1872668.9 4888117.1 458.70993 456.30017 428.65622 196.58116 -10.235546 -22.355769 105 324576 0 447.8678 -1872668.9 0 -1872668.9 4888117.1 458.63745 456.31483 428.65112 196.58334 -10.209252 -22.339413 106 324576 0 447.8435 -1872668.9 0 -1872668.9 4888117.1 458.60441 456.30577 428.62032 196.61014 -10.184598 -22.327622 107 324576 0 447.83056 -1872668.9 0 -1872668.9 4888117.1 458.60177 456.29312 428.59679 196.63464 -10.182953 -22.332024 108 324576 0 447.82888 -1872668.9 0 -1872668.9 4888117.1 458.58217 456.31364 428.59084 196.65623 -10.18262 -22.337068 109 324576 0 447.82691 -1872668.9 0 -1872668.9 4888117.1 458.58425 456.3352 428.56128 196.69801 -10.182894 -22.340414 110 324576 0 447.83384 -1872668.9 0 -1872668.9 4888117.1 458.58051 456.34331 428.57769 196.70442 -10.175356 -22.339645 111 324576 0 447.82168 -1872668.9 0 -1872668.9 4888117.1 458.54131 456.35857 428.56515 196.7247 -10.157191 -22.331083 112 324576 0 447.7956 -1872668.9 0 -1872668.9 4888117.1 458.50306 456.39301 428.49073 196.81597 -10.112841 -22.321255 113 324576 0 447.85951 -1872668.9 0 -1872668.9 4888117.1 458.41175 456.61735 428.54944 197.06268 -9.9888865 -22.283262 114 324576 0 447.9053 -1872668.9 0 -1872668.9 4888117.1 458.28077 456.92891 428.50623 197.43724 -9.8268905 -22.234443 115 324576 0 447.80388 -1872669 0 -1872669 4888117.1 458.11011 457.04785 428.25368 197.68601 -9.7343623 -22.227077 116 324576 0 447.78634 -1872669 0 -1872669 4888117.1 457.98884 457.15746 428.21272 197.78535 -9.6949689 -22.228938 117 324576 0 447.80906 -1872669 0 -1872669 4888117.1 457.97142 457.1859 428.26985 197.78601 -9.7027476 -22.233833 118 324576 0 447.734 -1872669 0 -1872669 4888117.1 457.80842 457.22963 428.16395 197.81143 -9.733466 -22.271373 119 324576 0 447.71286 -1872669 0 -1872669 4888117.1 457.74191 457.27936 428.11731 197.83344 -9.7447764 -22.286419 120 324576 0 447.7196 -1872669 0 -1872669 4888117.1 457.62721 457.39017 428.14141 197.8251 -9.7575541 -22.291877 121 324576 0 447.66921 -1872669 0 -1872669 4888117.1 457.50874 457.40568 428.09322 197.7928 -9.7657749 -22.291031 122 324576 0 447.64148 -1872669 0 -1872669 4888117.1 457.4193 457.44047 428.06466 197.77763 -9.7729309 -22.286416 123 324576 0 447.64358 -1872669 0 -1872669 4888117.1 457.40057 457.46176 428.06842 197.77785 -9.7759484 -22.286559 124 324576 0 447.61795 -1872669 0 -1872669 4888117.1 457.37913 457.44794 428.02677 197.77644 -9.7854391 -22.291519 125 324576 0 447.56872 -1872669 0 -1872669 4888117.1 457.33325 457.40286 427.97006 197.76549 -9.8006535 -22.298952 126 324576 0 447.52631 -1872669.1 0 -1872669.1 4888117.1 457.29009 457.37223 427.91659 197.75845 -9.8234926 -22.300422 127 324576 0 447.51805 -1872669.1 0 -1872669.1 4888117.1 457.2643 457.38536 427.90448 197.76102 -9.8209883 -22.30203 128 324576 0 447.52398 -1872669.1 0 -1872669.1 4888117.1 457.22136 457.44184 427.90873 197.7558 -9.8107121 -22.289834 129 324576 0 447.51262 -1872669.1 0 -1872669.1 4888117.1 457.15792 457.47815 427.9018 197.74211 -9.7973758 -22.273219 130 324576 0 447.46043 -1872669.1 0 -1872669.1 4888117.1 457.09952 457.43248 427.84928 197.73827 -9.8005649 -22.276731 131 324576 0 447.43917 -1872669.1 0 -1872669.1 4888117.1 457.07304 457.42259 427.82188 197.74775 -9.8019808 -22.280178 132 324576 0 447.43859 -1872669.1 0 -1872669.1 4888117.1 457.0591 457.43486 427.82182 197.75399 -9.8021413 -22.278614 133 324576 0 447.43878 -1872669.1 0 -1872669.1 4888117.1 457.05317 457.44528 427.8179 197.75879 -9.8002997 -22.280643 134 324576 0 447.43832 -1872669.1 0 -1872669.1 4888117.1 457.05047 457.44846 427.81604 197.76034 -9.800794 -22.281302 135 324576 0 447.43812 -1872669.1 0 -1872669.1 4888117.1 457.04709 457.45186 427.8154 197.76126 -9.801059 -22.281628 136 324576 0 447.43793 -1872669.1 0 -1872669.1 4888117.1 457.0464 457.45244 427.81496 197.76168 -9.8010249 -22.281769 137 324576 0 447.43789 -1872669.1 0 -1872669.1 4888117.1 457.04623 457.45258 427.81486 197.76179 -9.8010161 -22.281804 138 324576 0 447.43787 -1872669.1 0 -1872669.1 4888117.1 457.04614 457.45266 427.8148 197.76184 -9.8010117 -22.281821 139 324576 0 447.43787 -1872669.1 0 -1872669.1 4888117.1 457.04614 457.45266 427.8148 197.76184 -9.8010115 -22.281822 140 324576 0 447.43787 -1872669.1 0 -1872669.1 4888117.1 457.04614 457.45266 427.8148 197.76184 -9.8010115 -22.281822 Loop time of 84.3155 on 4 procs for 140 steps with 324576 atoms 97.4% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1872652.03399017 -1872669.08124122 -1872669.08124122 Force two-norm initial, final = 6.465812 0.090005843 Force max component initial, final = 0.32904765 0.0020254483 Final line search alpha, max atom move = 9.5367432e-07 1.931618e-09 Iterations, force evaluations = 140 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.021 | 76.635 | 77.344 | 5.8 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.1802 | 6.7803 | 7.284 | 15.8 | 8.04 Output | 0.11444 | 0.11563 | 0.11876 | 0.5 | 0.14 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7843 | | | 0.93 Nlocal: 81144 ave 81888 max 80400 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 46613 ave 47344 max 45883 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: 1.13691e+07 ave 1.14715e+07 max 1.12664e+07 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 45476208 Ave neighs/atom = 140.10958 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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 54 82 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 : 140 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) = 77.7 | 78.16 | 78.46 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 140 324576 0 447.43787 -1872669.1 0 -1872669.1 4888117.1 457.04614 457.45266 427.8148 197.76184 -9.8010115 -22.281822 141 324576 0 343.85012 -1872669.1 0 -1872669.1 4888296.4 353.43173 353.41412 324.7045 196.45454 -5.07328 -16.947368 142 324576 0 330.97046 -1872669.1 0 -1872669.1 4888318.6 340.55133 340.46329 311.89677 196.24709 -4.6420061 -16.327713 143 324576 0 327.75418 -1872669.1 0 -1872669.1 4888324.2 337.33346 337.22869 308.7004 196.19192 -4.536762 -16.174653 144 324576 0 326.95027 -1872669.1 0 -1872669.1 4888325.6 336.52903 336.42021 307.90157 196.17762 -4.5110579 -16.136137 145 324576 0 326.54834 -1872669.1 0 -1872669.1 4888326.3 336.12708 336.01618 307.50175 196.17113 -4.4983884 -16.11702 146 324576 0 326.34725 -1872669.1 0 -1872669.1 4888326.7 335.92594 335.81394 307.30185 196.16766 -4.4919847 -16.107395 147 324576 0 326.29697 -1872669.1 0 -1872669.1 4888326.7 335.87566 335.76338 307.25188 196.16679 -4.4903848 -16.104989 148 324576 0 326.27184 -1872669.1 0 -1872669.1 4888326.8 335.85052 335.73811 307.22689 196.16635 -4.4895849 -16.103786 149 324576 0 326.25927 -1872669.1 0 -1872669.1 4888326.8 335.83794 335.72547 307.2144 196.16614 -4.489185 -16.103185 150 324576 0 326.2577 -1872669.1 0 -1872669.1 4888326.8 335.83637 335.72389 307.21284 196.16611 -4.489135 -16.10311 151 324576 0 326.25731 -1872669.1 0 -1872669.1 4888326.8 335.83598 335.72349 307.21245 196.1661 -4.4891225 -16.103091 152 324576 0 326.25731 -1872669.1 0 -1872669.1 4888326.8 335.83598 335.72349 307.21245 196.1661 -4.4891225 -16.103091 Loop time of 29.2253 on 4 procs for 12 steps with 324576 atoms 96.4% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1872669.08124118 -1872669.10773638 -1872669.10773638 Force two-norm initial, final = 2414.4516 1779.5394 Force max component initial, final = 1395.6528 1024.6387 Final line search alpha, max atom move = 2.9085689e-15 2.9802322e-12 Iterations, force evaluations = 12 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.809 | 25.125 | 25.338 | 4.1 | 85.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.8618 | 2.0666 | 2.3958 | 14.7 | 7.07 Output | 0.0082674 | 0.0083567 | 0.0086139 | 0.2 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.025 | | | 6.93 Nlocal: 81144 ave 81792 max 80496 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 46579 ave 47277 max 45874 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 1.13665e+07 ave 1.14565e+07 max 1.12766e+07 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 45466128 Ave neighs/atom = 140.07853 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:05:05