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 (163.13105 244.26402 49.858381) with tilt (0 -0.42408182 0) 1 by 2 by 1 MPI processor grid reading atoms ... 132192 atoms reading velocities ... 132192 velocities read_data CPU = 0.373 seconds Changing box ... triclinic box = (0 0 0) to (163.13105 244.26402 49.858381) with tilt (0 -0.42408182 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_500121566391_004#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 62 93 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 39.87 | 39.87 | 39.87 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 132192 0 370.46101 -762582.53 0 -762582.53 1986709.2 653.50413 331.5193 126.3596 225.94092 -11.703134 3.5618344 1 132192 0 388.44799 -762586.95 0 -762586.95 1986709.2 690.83951 360.70262 113.80183 246.21476 -12.129002 3.9649332 2 132192 0 401.97641 -762588.15 0 -762588.15 1986709.2 718.19139 370.71421 117.02363 253.62404 -10.25984 5.2224251 3 132192 0 394.13111 -762589.28 0 -762589.28 1986709.2 700.94778 360.50414 120.94141 249.13574 -8.1297519 6.1523 4 132192 0 391.22924 -762589.69 0 -762589.69 1986709.2 696.2279 359.07085 118.38896 248.39125 -9.2428137 7.3949996 5 132192 0 393.35288 -762590.17 0 -762590.17 1986709.2 700.82793 358.32195 120.90877 248.9839 -8.8721847 9.1538253 6 132192 0 402.60534 -762590.5 0 -762590.5 1986709.2 716.22138 364.88813 126.70652 251.89913 -12.91691 9.3004173 7 132192 0 408.46686 -762590.7 0 -762590.7 1986709.2 728.32328 367.37446 129.70284 254.45475 -15.459714 6.795449 8 132192 0 405.72167 -762591.02 0 -762591.02 1986709.2 719.28577 364.74274 133.1365 255.12465 -24.510894 0.32286966 9 132192 0 402.50387 -762591.29 0 -762591.29 1986709.2 714.49929 359.95694 133.05538 253.51814 -28.80591 -5.0021676 10 132192 0 403.04058 -762591.59 0 -762591.59 1986709.2 719.21215 357.98455 131.92504 253.68258 -29.606214 -6.2381786 11 132192 0 402.62459 -762591.74 0 -762591.74 1986709.2 718.39158 356.87555 132.60663 253.74239 -29.71639 -4.1342366 12 132192 0 400.83145 -762591.93 0 -762591.93 1986709.2 716.62574 355.68802 130.18058 253.22963 -30.050869 -2.3639773 13 132192 0 397.27719 -762592.06 0 -762592.06 1986709.2 708.95628 353.04075 129.83453 252.14414 -31.898469 -1.0374743 14 132192 0 395.66105 -762592.14 0 -762592.14 1986709.2 705.13096 352.37428 129.4779 252.31059 -32.468642 -1.6573273 15 132192 0 396.03155 -762592.26 0 -762592.26 1986709.2 705.31581 352.77992 129.99893 252.49571 -34.733235 -2.2826592 16 132192 0 396.70491 -762592.34 0 -762592.34 1986709.2 706.93061 352.28954 130.89459 252.86549 -34.600335 -3.0851755 17 132192 0 396.86495 -762592.41 0 -762592.41 1986709.2 708.94198 350.87014 130.78273 253.1742 -34.810729 -4.0805179 18 132192 0 397.81734 -762592.48 0 -762592.48 1986709.2 711.2684 350.65072 131.5329 253.80955 -34.357462 -4.5379053 19 132192 0 397.95978 -762592.52 0 -762592.52 1986709.2 711.45958 350.58473 131.83503 253.78324 -34.276326 -4.5614676 20 132192 0 397.1633 -762592.55 0 -762592.55 1986709.2 710.23491 350.02799 131.22701 253.53579 -34.673889 -4.3841064 21 132192 0 396.76598 -762592.57 0 -762592.57 1986709.2 709.07729 350.14072 131.07991 253.58258 -34.317451 -3.9655931 22 132192 0 394.50194 -762592.62 0 -762592.62 1986709.2 705.32803 348.97879 129.199 253.22967 -34.909536 -2.8183915 23 132192 0 393.12188 -762592.66 0 -762592.66 1986709.2 702.944 348.19438 128.22725 253.06966 -34.413595 -2.6403487 24 132192 0 392.26739 -762592.73 0 -762592.73 1986709.2 703.05637 346.43467 127.31112 253.09991 -34.693828 -2.2505889 25 132192 0 391.94 -762592.8 0 -762592.8 1986709.2 702.54177 345.8804 127.39782 252.99576 -33.752143 -3.1030521 26 132192 0 391.49703 -762592.89 0 -762592.89 1986709.2 702.69916 344.81899 126.97294 253.56639 -34.358635 -5.635611 27 132192 0 392.10472 -762592.95 0 -762592.95 1986709.2 703.62518 344.99298 127.69598 254.12642 -34.440637 -6.5330392 28 132192 0 390.68431 -762593.04 0 -762593.04 1986709.2 702.3607 343.44821 126.24401 254.34206 -34.327502 -7.2499481 29 132192 0 388.47324 -762593.15 0 -762593.15 1986709.2 699.5678 340.51991 125.33203 254.66305 -34.752197 -5.9746162 30 132192 0 387.01237 -762593.19 0 -762593.19 1986709.2 697.65048 338.89687 124.48977 254.5424 -34.863846 -5.518848 31 132192 0 385.91318 -762593.25 0 -762593.25 1986709.2 696.07321 338.26283 123.4035 254.15151 -34.893145 -5.6992142 32 132192 0 386.01449 -762593.3 0 -762593.3 1986709.2 696.00031 338.16964 123.87353 254.13282 -35.461967 -5.6666352 33 132192 0 386.27007 -762593.31 0 -762593.31 1986709.2 696.22125 338.40335 124.18562 254.2622 -35.659807 -5.6365458 34 132192 0 386.01086 -762593.32 0 -762593.32 1986709.2 695.60905 338.56226 123.86126 254.31131 -35.696714 -5.980308 35 132192 0 385.95315 -762593.33 0 -762593.33 1986709.2 695.28805 338.57591 123.99551 254.37063 -35.925438 -6.0667598 36 132192 0 385.52469 -762593.35 0 -762593.35 1986709.2 694.68326 338.03738 123.85343 254.16748 -36.075556 -5.8098543 37 132192 0 385.15728 -762593.37 0 -762593.37 1986709.2 694.70972 337.25586 123.50626 253.96709 -35.87334 -5.7361409 38 132192 0 385.87692 -762593.4 0 -762593.4 1986709.2 696.03465 337.37536 124.22077 254.22378 -35.884778 -4.5201898 39 132192 0 385.90324 -762593.46 0 -762593.46 1986709.2 696.58559 336.98558 124.13853 254.49234 -36.085241 -4.0917793 40 132192 0 385.25564 -762593.49 0 -762593.49 1986709.2 695.56398 336.36753 123.83542 254.22026 -36.120322 -4.5894332 41 132192 0 385.17079 -762593.5 0 -762593.5 1986709.2 695.02408 336.69916 123.78913 254.30792 -36.34469 -4.9523882 42 132192 0 385.35546 -762593.51 0 -762593.51 1986709.2 695.24708 336.93154 123.88778 254.42429 -36.431814 -4.9758869 43 132192 0 384.75857 -762593.52 0 -762593.52 1986709.2 694.37106 336.60384 123.30082 254.27125 -35.950079 -5.7340546 44 132192 0 384.16852 -762593.55 0 -762593.55 1986709.2 693.44089 336.50556 122.55912 254.42714 -35.748833 -6.4722092 45 132192 0 384.15191 -762593.56 0 -762593.56 1986709.2 693.4109 336.52654 122.51828 254.36653 -35.407414 -6.3635627 46 132192 0 383.83268 -762593.57 0 -762593.57 1986709.2 693.34305 335.94804 122.20694 254.25271 -35.411447 -5.99816 47 132192 0 383.89427 -762593.58 0 -762593.58 1986709.2 693.4066 335.9127 122.3635 254.25218 -35.265058 -5.6348618 48 132192 0 383.82084 -762593.59 0 -762593.59 1986709.2 693.38688 335.95976 122.11587 254.35986 -35.939394 -5.3445751 49 132192 0 383.53816 -762593.6 0 -762593.6 1986709.2 692.59966 335.96368 122.05114 254.44126 -36.191529 -5.4018945 50 132192 0 383.17862 -762593.62 0 -762593.62 1986709.2 691.9781 335.36034 122.19742 254.27305 -35.687453 -5.7244736 51 132192 0 382.75958 -762593.63 0 -762593.63 1986709.2 691.89317 334.52873 121.85684 254.13916 -35.96434 -5.5169058 52 132192 0 383.00026 -762593.65 0 -762593.65 1986709.2 692.5582 334.60031 121.84227 254.25282 -36.087666 -5.4256447 53 132192 0 383.03563 -762593.66 0 -762593.66 1986709.2 692.45209 334.56236 122.09245 254.37103 -35.70147 -5.8955637 54 132192 0 382.75318 -762593.67 0 -762593.67 1986709.2 692.06223 334.43891 121.75842 254.47706 -36.152768 -6.0900312 55 132192 0 382.77207 -762593.68 0 -762593.68 1986709.2 691.87547 334.75478 121.68595 254.64959 -36.435442 -6.4783497 56 132192 0 382.96243 -762593.7 0 -762593.7 1986709.2 691.91966 334.93077 122.03684 254.69955 -35.97059 -6.3143718 57 132192 0 382.75265 -762593.71 0 -762593.71 1986709.2 691.95999 334.42309 121.87487 254.60699 -36.009747 -5.9033301 58 132192 0 382.51281 -762593.72 0 -762593.72 1986709.2 691.93693 333.99265 121.60884 254.52836 -36.203954 -5.8766913 59 132192 0 382.52483 -762593.72 0 -762593.72 1986709.2 691.84339 334.06465 121.66645 254.5368 -36.091776 -5.9182881 60 132192 0 382.10494 -762593.73 0 -762593.73 1986709.2 691.2689 333.75347 121.29246 254.52467 -36.267821 -5.4689898 61 132192 0 381.88091 -762593.73 0 -762593.73 1986709.2 690.87524 333.5841 121.1834 254.45092 -36.06489 -5.4676556 62 132192 0 381.91442 -762593.74 0 -762593.74 1986709.2 690.90645 333.59023 121.24658 254.41769 -35.989785 -5.710374 63 132192 0 381.90708 -762593.74 0 -762593.74 1986709.2 690.96391 333.56135 121.19598 254.43846 -36.20333 -5.7818738 64 132192 0 382.03192 -762593.74 0 -762593.74 1986709.2 691.06369 333.68223 121.34984 254.44241 -36.01485 -6.0178206 65 132192 0 382.07146 -762593.75 0 -762593.75 1986709.2 691.23136 333.69775 121.28527 254.54285 -36.207761 -5.9916225 66 132192 0 382.07655 -762593.77 0 -762593.77 1986709.2 691.53489 333.42197 121.27279 254.63983 -35.840822 -5.5689495 67 132192 0 381.34546 -762593.8 0 -762593.8 1986709.2 691.36699 332.27868 120.39071 254.60122 -35.625362 -4.8509261 68 132192 0 380.12681 -762593.85 0 -762593.85 1986709.2 690.46057 330.50992 119.40995 254.60441 -34.901818 -4.5053029 69 132192 0 379.99752 -762593.9 0 -762593.9 1986709.2 690.1909 330.22795 119.57372 254.7221 -34.799 -5.3220434 70 132192 0 379.55079 -762593.94 0 -762593.94 1986709.2 689.05769 330.47473 119.11997 254.86533 -35.719547 -5.8620578 71 132192 0 379.40574 -762593.96 0 -762593.96 1986709.2 688.23139 330.70234 119.28349 254.77387 -35.557993 -6.5266839 72 132192 0 379.12152 -762593.97 0 -762593.97 1986709.2 687.54501 330.65798 119.16157 254.74597 -36.325176 -6.7008574 73 132192 0 379.02305 -762593.98 0 -762593.98 1986709.2 687.44985 330.58542 119.03388 254.77678 -36.456647 -6.3963169 74 132192 0 379.03033 -762593.99 0 -762593.99 1986709.2 687.68889 330.30256 119.09953 254.67646 -36.008422 -6.1158717 75 132192 0 379.02271 -762593.99 0 -762593.99 1986709.2 687.88423 330.11872 119.06518 254.66698 -36.096745 -5.9522248 76 132192 0 378.87126 -762593.99 0 -762593.99 1986709.2 687.39506 330.1662 119.05252 254.76 -36.018711 -5.8211548 77 132192 0 378.5083 -762594 0 -762594 1986709.2 686.99565 329.79105 118.73821 254.74916 -36.13202 -5.6500015 78 132192 0 378.4892 -762594.01 0 -762594.01 1986709.2 687.12087 329.60716 118.73957 254.61784 -35.984231 -5.9500593 79 132192 0 378.47463 -762594.03 0 -762594.03 1986709.2 687.4502 329.25119 118.72251 254.64265 -36.791157 -6.297483 80 132192 0 378.31593 -762594.04 0 -762594.04 1986709.2 687.4125 328.91664 118.61865 254.61923 -36.533072 -6.2711234 81 132192 0 378.28667 -762594.07 0 -762594.07 1986709.2 686.92426 329.21793 118.71781 254.92946 -36.437115 -5.3753987 82 132192 0 377.92328 -762594.08 0 -762594.08 1986709.2 685.99859 329.13758 118.63367 255.07996 -36.206363 -4.7827152 83 132192 0 377.24496 -762594.11 0 -762594.11 1986709.2 685.76305 327.9949 117.97692 254.91287 -36.434702 -5.1422072 84 132192 0 377.2443 -762594.13 0 -762594.13 1986709.2 685.97111 327.7845 117.97727 254.84908 -36.470981 -5.9302262 85 132192 0 377.04651 -762594.13 0 -762594.13 1986709.2 685.8256 327.51669 117.79725 254.69691 -36.511043 -6.203142 86 132192 0 377.05843 -762594.14 0 -762594.14 1986709.2 685.89999 327.49828 117.777 254.72863 -36.518405 -6.1137212 87 132192 0 377.25439 -762594.14 0 -762594.14 1986709.2 685.7649 327.96181 118.03645 254.88191 -36.152576 -5.8518592 88 132192 0 377.08147 -762594.15 0 -762594.15 1986709.2 685.25148 328.13241 117.86051 255.05783 -36.209354 -5.1352216 89 132192 0 376.84239 -762594.16 0 -762594.16 1986709.2 685.3752 327.53564 117.61633 254.96061 -36.431895 -5.4050553 90 132192 0 376.88551 -762594.17 0 -762594.17 1986709.2 685.67298 327.2658 117.71774 254.84871 -36.177978 -6.1850442 91 132192 0 376.50843 -762594.18 0 -762594.18 1986709.2 685.38714 326.86564 117.27251 254.78829 -36.285892 -6.2152301 92 132192 0 376.19637 -762594.19 0 -762594.19 1986709.2 684.95386 326.61886 117.0164 254.70664 -36.060753 -6.0767327 93 132192 0 376.32375 -762594.19 0 -762594.19 1986709.2 684.75703 326.96385 117.25036 254.78355 -35.803098 -6.0019505 94 132192 0 376.19937 -762594.2 0 -762594.2 1986709.2 684.41566 327.11485 117.06759 254.93251 -36.089713 -5.486313 95 132192 0 376.26242 -762594.21 0 -762594.21 1986709.2 684.6996 326.97654 117.11112 254.92264 -36.136114 -5.5661354 96 132192 0 376.46865 -762594.22 0 -762594.22 1986709.2 685.34267 326.6472 117.41606 254.82038 -36.197481 -6.1009277 97 132192 0 376.20722 -762594.23 0 -762594.23 1986709.2 685.6853 325.89824 117.03813 254.73318 -36.732678 -6.2073578 98 132192 0 375.55225 -762594.25 0 -762594.25 1986709.2 684.89003 325.37171 116.39499 254.63052 -36.585412 -5.9482424 99 132192 0 375.42704 -762594.28 0 -762594.28 1986709.2 683.88559 325.75378 116.64176 254.6951 -35.911433 -5.9444201 100 132192 0 375.39854 -762594.3 0 -762594.3 1986709.2 683.88708 325.83026 116.4783 254.95979 -36.388997 -5.750004 101 132192 0 375.05546 -762594.31 0 -762594.31 1986709.2 683.2842 325.73337 116.14879 255.08439 -36.537612 -5.4102654 102 132192 0 375.11348 -762594.32 0 -762594.32 1986709.2 683.52917 325.46992 116.34136 254.95384 -36.200942 -5.9161048 103 132192 0 374.98559 -762594.33 0 -762594.33 1986709.2 683.74612 324.98529 116.22535 254.87503 -36.519299 -5.961428 104 132192 0 375.08973 -762594.33 0 -762594.33 1986709.2 683.99246 324.95221 116.32453 254.88504 -36.450312 -6.0573562 105 132192 0 374.95844 -762594.34 0 -762594.34 1986709.2 683.79407 324.84877 116.23249 254.91377 -36.562589 -5.9122289 106 132192 0 374.86615 -762594.34 0 -762594.34 1986709.2 683.26689 325.13907 116.19251 255.03882 -36.314601 -5.8703589 107 132192 0 374.52929 -762594.35 0 -762594.35 1986709.2 682.79226 324.88364 115.91197 254.97563 -36.544437 -5.9438137 108 132192 0 374.24591 -762594.36 0 -762594.36 1986709.2 682.40099 324.61097 115.72577 254.97556 -36.362675 -6.1901459 109 132192 0 374.15325 -762594.37 0 -762594.37 1986709.2 682.40476 324.47708 115.5779 255.01585 -36.204114 -5.9493466 110 132192 0 374.23135 -762594.37 0 -762594.37 1986709.2 682.61768 324.3894 115.68697 254.95197 -36.112206 -5.9222549 111 132192 0 374.18648 -762594.37 0 -762594.37 1986709.2 682.376 324.57584 115.6076 255.08579 -36.248017 -5.8812233 112 132192 0 374.24831 -762594.38 0 -762594.38 1986709.2 682.44152 324.64554 115.65787 255.13118 -36.441444 -6.132611 113 132192 0 374.31488 -762594.39 0 -762594.39 1986709.2 682.82431 324.38855 115.73178 255.00626 -36.430275 -6.251632 114 132192 0 374.22353 -762594.39 0 -762594.39 1986709.2 682.81703 324.27121 115.58234 255.03149 -36.394443 -6.062171 115 132192 0 374.13876 -762594.39 0 -762594.39 1986709.2 682.76898 324.071 115.5763 254.92355 -36.209822 -6.1143905 116 132192 0 374.0361 -762594.39 0 -762594.39 1986709.2 682.60794 323.99823 115.50213 254.91207 -36.304142 -6.0434665 117 132192 0 374.06429 -762594.4 0 -762594.4 1986709.2 682.39549 324.16976 115.62761 254.98172 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1986709.2 664.63413 295.83436 97.99653 256.78699 -36.724664 -6.5032107 786 132192 0 352.81646 -762595.62 0 -762595.62 1986709.2 664.62826 295.83013 97.990977 256.78837 -36.731132 -6.5004885 787 132192 0 352.81314 -762595.62 0 -762595.62 1986709.2 664.61833 295.8345 97.986584 256.79318 -36.731594 -6.5007044 788 132192 0 352.81214 -762595.62 0 -762595.62 1986709.2 664.61954 295.83002 97.986871 256.7923 -36.730665 -6.5019907 789 132192 0 352.81048 -762595.62 0 -762595.62 1986709.2 664.62255 295.82495 97.98394 256.79177 -36.733932 -6.4999922 790 132192 0 352.81139 -762595.62 0 -762595.62 1986709.2 664.62096 295.82939 97.983832 256.79374 -36.72833 -6.5037803 791 132192 0 352.81098 -762595.62 0 -762595.62 1986709.2 664.623 295.82611 97.983818 256.79253 -36.72608 -6.5048677 792 132192 0 352.80786 -762595.62 0 -762595.62 1986709.2 664.62606 295.81682 97.98072 256.79136 -36.730871 -6.5007973 793 132192 0 352.80561 -762595.62 0 -762595.62 1986709.2 664.61946 295.81814 97.979228 256.79403 -36.72938 -6.5013704 794 132192 0 352.8031 -762595.62 0 -762595.62 1986709.2 664.61216 295.8195 97.977643 256.79506 -36.730883 -6.5009002 795 132192 0 352.80292 -762595.62 0 -762595.62 1986709.2 664.61497 295.81647 97.977326 256.79433 -36.731919 -6.5004432 796 132192 0 352.80417 -762595.62 0 -762595.62 1986709.2 664.61797 295.81641 97.978135 256.79422 -36.729821 -6.5015499 797 132192 0 352.80358 -762595.62 0 -762595.62 1986709.2 664.61707 295.81651 97.977156 256.79405 -36.730852 -6.500708 798 132192 0 352.80522 -762595.62 0 -762595.62 1986709.2 664.61986 295.81754 97.978269 256.7942 -36.726852 -6.5036511 799 132192 0 352.80488 -762595.62 0 -762595.62 1986709.2 664.62134 295.81622 97.977086 256.79428 -36.727651 -6.5030845 800 132192 0 352.80148 -762595.62 0 -762595.62 1986709.2 664.61449 295.81505 97.974883 256.79445 -36.732158 -6.4999824 801 132192 0 352.80098 -762595.62 0 -762595.62 1986709.2 664.61414 295.81347 97.975333 256.79567 -36.729446 -6.5023694 802 132192 0 352.79868 -762595.62 0 -762595.62 1986709.2 664.61386 295.80948 97.972703 256.79519 -36.732984 -6.4995161 803 132192 0 352.79885 -762595.62 0 -762595.62 1986709.2 664.61167 295.81073 97.974149 256.79454 -36.726655 -6.5016456 804 132192 0 352.79826 -762595.62 0 -762595.62 1986709.2 664.61351 295.80869 97.972584 256.79501 -36.724629 -6.5015452 805 132192 0 352.79741 -762595.62 0 -762595.62 1986709.2 664.61645 295.8055 97.97027 256.79552 -36.7283 -6.4996672 806 132192 0 352.79816 -762595.62 0 -762595.62 1986709.2 664.61426 295.80776 97.972469 256.79534 -36.727788 -6.5013847 807 132192 0 352.7973 -762595.62 0 -762595.62 1986709.2 664.61386 295.80714 97.970897 256.79605 -36.729855 -6.5002234 808 132192 0 352.79768 -762595.62 0 -762595.62 1986709.2 664.61382 295.80735 97.971869 256.7957 -36.728154 -6.5015254 809 132192 0 352.79627 -762595.62 0 -762595.62 1986709.2 664.61273 295.80656 97.969514 256.79639 -36.730578 -6.499986 810 132192 0 352.79714 -762595.62 0 -762595.62 1986709.2 664.61413 295.8066 97.970701 256.79594 -36.728003 -6.5026231 811 132192 0 352.79365 -762595.62 0 -762595.62 1986709.2 664.61519 295.7992 97.966575 256.79487 -36.732493 -6.5009079 812 132192 0 352.77978 -762595.62 0 -762595.62 1986709.2 664.6074 295.78044 97.951491 256.80274 -36.720343 -6.515493 813 132192 0 352.73394 -762595.62 0 -762595.62 1986709.2 664.57236 295.72078 97.908684 256.80782 -36.743655 -6.508007 814 132192 0 352.63508 -762595.62 0 -762595.62 1986709.2 664.51584 295.57598 97.813427 256.84635 -36.739028 -6.5342845 815 132192 0 352.52743 -762595.62 0 -762595.62 1986709.2 664.42904 295.44669 97.706554 256.88779 -36.760496 -6.5385826 816 132192 0 352.51512 -762595.63 0 -762595.63 1986709.2 664.4237 295.4204 97.701278 256.87951 -36.766461 -6.5374091 817 132192 0 352.51041 -762595.63 0 -762595.63 1986709.2 664.42277 295.41348 97.694962 256.8841 -36.763312 -6.5388116 818 132192 0 352.51053 -762595.63 0 -762595.63 1986709.2 664.42052 295.41903 97.692048 256.88968 -36.761039 -6.5368723 819 132192 0 352.5089 -762595.63 0 -762595.63 1986709.2 664.41773 295.41713 97.691832 256.88791 -36.760899 -6.5319663 820 132192 0 352.50879 -762595.63 0 -762595.63 1986709.2 664.41976 295.41729 97.689332 256.89054 -36.754066 -6.5295939 821 132192 0 352.50634 -762595.63 0 -762595.63 1986709.2 664.41396 295.41633 97.688719 256.88714 -36.753183 -6.5216134 822 132192 0 352.50793 -762595.63 0 -762595.63 1986709.2 664.42159 295.4142 97.688004 256.88702 -36.7413 -6.5174959 823 132192 0 352.50445 -762595.63 0 -762595.63 1986709.2 664.42174 295.4099 97.681718 256.88587 -36.738504 -6.5074152 824 132192 0 352.5056 -762595.63 0 -762595.63 1986709.2 664.42119 295.41144 97.684173 256.88465 -36.734363 -6.50905 825 132192 0 352.50414 -762595.63 0 -762595.63 1986709.2 664.42129 295.41057 97.680543 256.88594 -36.737226 -6.5059327 826 132192 0 352.5058 -762595.63 0 -762595.63 1986709.2 664.4225 295.41158 97.683327 256.88458 -36.73365 -6.5081323 827 132192 0 352.50685 -762595.63 0 -762595.63 1986709.2 664.42445 295.41099 97.68512 256.88338 -36.732705 -6.5096309 828 132192 0 352.50633 -762595.63 0 -762595.63 1986709.2 664.42641 295.40923 97.683341 256.88393 -36.735164 -6.5084672 829 132192 0 352.50702 -762595.63 0 -762595.63 1986709.2 664.42632 295.41 97.684741 256.8835 -36.732929 -6.5085576 830 132192 0 352.50703 -762595.63 0 -762595.63 1986709.2 664.42631 295.40967 97.685098 256.88256 -36.732734 -6.5060107 831 132192 0 352.50726 -762595.63 0 -762595.63 1986709.2 664.42794 295.40918 97.684675 256.88297 -36.732647 -6.5054644 832 132192 0 352.50761 -762595.63 0 -762595.63 1986709.2 664.42844 295.40898 97.685403 256.88235 -36.732264 -6.5059287 833 132192 0 352.5076 -762595.63 0 -762595.63 1986709.2 664.42877 295.4088 97.68523 256.88238 -36.732259 -6.5059008 834 132192 0 352.5076 -762595.63 0 -762595.63 1986709.2 664.42877 295.4088 97.68523 256.88238 -36.732259 -6.5059008 Loop time of 4078.54 on 2 procs for 834 steps with 132192 atoms 99.8% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -762582.525452622 -762595.625076651 -762595.625076651 Force two-norm initial, final = 13.838795 0.0029902147 Force max component initial, final = 0.88081178 0.00013237761 Final line search alpha, max atom move = 0.0009765625 1.2927501e-07 Iterations, force evaluations = 834 4027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3998.7 | 4034.6 | 4070.5 | 56.5 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.6699 | 39.574 | 75.478 | 570.7 | 0.97 Output | 0.53211 | 0.54449 | 0.55688 | 1.7 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.82 | | | 0.09 Nlocal: 66096 ave 66096 max 66096 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 26410 ave 26413 max 26407 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 2.77591e+06 ave 2.77592e+06 max 2.77589e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 5551812 Ave neighs/atom = 41.998094 Neighbor list builds = 0 Dangerous builds = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 62 93 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 834 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) = 39.87 | 39.87 | 39.87 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 834 132192 0 352.5076 -762595.63 0 -762595.63 1986709.2 664.42877 295.4088 97.68523 256.88238 -36.732259 -6.5059008 835 132192 0 -98.385121 -762595.68 0 -762595.68 1987025.4 141.75905 -139.71831 -297.19611 260.70257 51.090258 25.030726 836 132192 0 -167.23467 -762595.71 0 -762595.71 1987073.5 -63.080388 -179.33156 -259.29206 264.61669 -110.62106 -66.113995 837 132192 0 -68.041149 -762595.75 0 -762595.75 1987003.6 -120.96537 -47.814699 -35.343373 263.52687 -55.756864 -36.633257 838 132192 0 -15.184227 -762595.76 0 -762595.76 1986966.5 -59.01779 1.7150964 11.750012 255.09288 29.819721 13.321865 839 132192 0 142.45905 -762595.78 0 -762595.78 1986855.8 154.29571 140.35879 132.72266 204.19855 9.1061401 19.657524 840 132192 0 -47.52017 -762595.79 0 -762595.79 1986989 1.1282988 -61.415827 -82.272982 156.80304 -48.460444 -25.518725 841 132192 0 -138.75842 -762595.8 0 -762595.8 1987053 -71.116159 -158.26269 -186.8964 112.50181 34.92411 6.059048 842 132192 0 -85.858035 -762595.81 0 -762595.81 1987015.8 -11.722557 -106.4397 -139.41185 70.826524 47.248541 11.676396 843 132192 0 -46.359261 -762595.82 0 -762595.82 1986988 22.072361 -64.971159 -96.178983 70.899171 6.5819798 -4.5731077 844 132192 0 4.7863961 -762595.82 0 -762595.82 1986952.1 59.988511 -9.4749872 -36.154335 71.013035 -5.4369663 -3.365465 845 132192 0 -1.630447 -762595.82 0 -762595.82 1986956.6 17.413763 -4.5447403 -17.760364 69.690747 29.259797 17.716513 846 132192 0 -6.0306321 -762595.82 0 -762595.82 1986959.6 -22.653341 2.0589778 2.5024669 67.015476 7.0179777 6.7315833 847 132192 0 1.1068734 -762595.82 0 -762595.82 1986954.6 -10.90442 7.1443748 7.0806649 63.733207 -9.9841612 -5.2478499 848 132192 0 26.550531 -762595.82 0 -762595.82 1986936.7 47.02281 17.886217 14.742566 37.77037 7.0486575 -9.1603875 849 132192 0 -3.6418259 -762595.82 0 -762595.82 1986957.9 24.884398 -15.512192 -20.297683 26.121195 -2.4214687 -2.6693274 850 132192 0 -2.6835384 -762595.83 0 -762595.83 1986957.2 14.582795 -8.8578485 -13.775561 22.966286 8.1018513 9.1992244 851 132192 0 1.6242251 -762595.83 0 -762595.83 1986954.1 5.9385468 1.7711526 -2.837024 20.243014 -5.5980304 1.5364562 852 132192 0 1.7045139 -762595.83 0 -762595.83 1986954 -5.0234956 6.5465644 3.5904728 17.241159 3.3096373 -1.5679368 853 132192 0 -1.3990038 -762595.83 0 -762595.83 1986956.2 -14.158295 5.2850451 4.6762388 13.39667 -0.094994995 -4.3371317 854 132192 0 0.33002936 -762595.83 0 -762595.83 1986955 -9.5402133 4.273649 6.2566524 7.9360805 0.69649776 6.0565961 855 132192 0 1.1446028 -762595.83 0 -762595.83 1986954.4 -1.8828245 0.80525028 4.5113825 1.8231262 -4.4215507 1.627697 856 132192 0 0.53526756 -762595.83 0 -762595.83 1986954.8 -0.48005114 -0.78720216 2.873056 0.2131911 -0.2304713 1.0331462 857 132192 0 0.010307352 -762595.83 0 -762595.83 1986955.2 -0.84321581 -1.0369197 1.9110576 0.14240231 -0.050939589 0.16265847 858 132192 0 -0.025584895 -762595.83 0 -762595.83 1986955.2 -0.38978215 -0.30103519 0.61406265 -0.072596722 0.13813352 -0.29405296 859 132192 0 0.018129026 -762595.83 0 -762595.83 1986955.2 -0.19042507 -0.088055483 0.33286764 -0.12741948 -0.18674288 0.065772858 860 132192 0 0.018570308 -762595.83 0 -762595.83 1986955.2 -0.11093997 -0.012026601 0.17867749 -0.15101574 -0.036667498 0.21300769 861 132192 0 0.012433924 -762595.83 0 -762595.83 1986955.2 -0.10468382 -0.010974906 0.1529605 -0.15250991 -0.020595759 0.15996366 862 132192 0 0.012433924 -762595.83 0 -762595.83 1986955.2 -0.10468382 -0.010974906 0.1529605 -0.15250991 -0.020595759 0.15996366 Loop time of 132.212 on 2 procs for 28 steps with 132192 atoms 99.8% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -762595.625076654 -762595.826096171 -762595.826096171 Force two-norm initial, final = 960.94038 0.71516567 Force max component initial, final = 823.89595 0.64920062 Final line search alpha, max atom move = 1.8803172e-08 1.2207031e-08 Iterations, force evaluations = 28 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.62 | 130.51 | 131.4 | 7.8 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10233 | 0.99133 | 1.8803 | 89.3 | 0.75 Output | 0.0147 | 0.015054 | 0.015408 | 0.3 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6939 | | | 0.52 Nlocal: 66096 ave 66114 max 66078 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 26430.5 ave 26443 max 26418 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 2.77605e+06 ave 2.7769e+06 max 2.7752e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 5552100 Ave neighs/atom = 42.000272 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 1:10:14