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 (201.65094 305.54007 60.980702) with tilt (0 -0.41988806 0) 2 by 2 by 1 MPI processor grid reading atoms ... 249480 atoms reading velocities ... 249480 velocities read_data CPU = 1.114 seconds Changing box ... triclinic box = (0 0 0) to (201.65094 305.54007 60.980702) with tilt (0 -0.41988806 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_102190350384_005#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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, bins = 50 75 15 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) = 62.84 | 63.05 | 63.26 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 249480 0 504.2235 -1439362.1 0 -1439362.1 3757169.9 600.34193 415.094 497.23457 118.24085 2.1503629 -3.2631444 1 249480 0 513.53178 -1439365.5 0 -1439365.5 3757169.9 608.97745 423.20386 508.41402 119.7882 1.6712316 -2.9522915 2 249480 0 517.91948 -1439367 0 -1439367 3757169.9 612.56902 426.49199 514.69744 120.11637 1.1568014 -2.9222576 3 249480 0 525.94944 -1439368.5 0 -1439368.5 3757169.9 621.7709 434.974 521.10341 122.67837 0.18014848 -2.7038613 4 249480 0 532.83275 -1439369.4 0 -1439369.4 3757169.9 629.01129 441.64062 527.84633 123.93771 -0.85072138 -2.529204 5 249480 0 531.63516 -1439370 0 -1439370 3757169.9 627.09764 439.78662 528.02123 123.83857 -1.1377365 -2.5221689 6 249480 0 527.49245 -1439370.5 0 -1439370.5 3757169.9 622.06972 435.4144 524.99323 124.34551 -1.8995001 -2.4208424 7 249480 0 525.0016 -1439370.8 0 -1439370.8 3757169.9 619.80452 433.54193 521.65833 125.23949 -2.376488 -2.3826571 8 249480 0 525.05124 -1439371.6 0 -1439371.6 3757169.9 618.9365 434.46739 521.74985 127.55206 -4.2708265 -2.3640315 9 249480 0 527.21876 -1439372.1 0 -1439372.1 3757169.9 620.86494 438.45463 522.33671 130.56378 -6.3304813 -2.1996635 10 249480 0 531.0817 -1439372.4 0 -1439372.4 3757169.9 623.80945 444.39925 525.03642 133.49863 -8.2856578 -2.3830746 11 249480 0 532.93259 -1439372.6 0 -1439372.6 3757169.9 624.97925 447.83978 525.97875 135.02782 -9.42928 -2.751229 12 249480 0 532.10149 -1439372.8 0 -1439372.8 3757169.9 623.18276 448.13093 524.99077 135.00403 -9.830478 -3.4123245 13 249480 0 531.32187 -1439373.1 0 -1439373.1 3757169.9 620.54087 448.62336 524.80139 134.84338 -10.46137 -4.3534007 14 249480 0 531.18157 -1439373.3 0 -1439373.3 3757169.9 619.362 449.11183 525.07087 134.80751 -10.818738 -4.8337657 15 249480 0 530.29025 -1439373.4 0 -1439373.4 3757169.9 617.53595 449.01173 524.32308 134.89426 -11.101281 -5.4600597 16 249480 0 529.09324 -1439373.6 0 -1439373.6 3757169.9 614.82684 449.17283 523.28005 135.34693 -11.498522 -6.5523321 17 249480 0 526.48283 -1439373.9 0 -1439373.9 3757169.9 608.33142 450.08156 521.03551 136.70781 -12.79099 -9.2125278 18 249480 0 525.39815 -1439374.1 0 -1439374.1 3757169.9 605.52872 450.74448 519.92126 137.61638 -13.500753 -10.350918 19 249480 0 523.77198 -1439374.4 0 -1439374.4 3757169.9 601.4422 452.36947 517.50428 140.22403 -14.713452 -12.057856 20 249480 0 523.63773 -1439374.5 0 -1439374.5 3757169.9 599.45764 454.76222 516.69334 143.06718 -15.823673 -12.895603 21 249480 0 524.34347 -1439374.7 0 -1439374.7 3757169.9 599.42052 456.32843 517.28147 143.87137 -16.135598 -13.16608 22 249480 0 525.11973 -1439374.8 0 -1439374.8 3757169.9 599.2767 458.43888 517.64363 144.85941 -16.324707 -13.626222 23 249480 0 525.68296 -1439375 0 -1439375 3757169.9 599.02588 460.05968 517.96332 145.75634 -16.528356 -13.918342 24 249480 0 525.86147 -1439375.1 0 -1439375.1 3757169.9 598.48449 460.91815 518.18177 146.3831 -16.839742 -14.181009 25 249480 0 525.71642 -1439375.1 0 -1439375.1 3757169.9 597.52898 461.83312 517.78715 147.44102 -17.20207 -14.577811 26 249480 0 525.93219 -1439375.2 0 -1439375.2 3757169.9 597.40276 462.60005 517.79375 147.8954 -17.322483 -14.806965 27 249480 0 526.57528 -1439375.3 0 -1439375.3 3757169.9 597.13039 464.19112 518.40434 148.57764 -17.663756 -15.194859 28 249480 0 527.51052 -1439375.4 0 -1439375.4 3757169.9 595.88335 467.72222 518.926 150.68813 -18.491422 -16.298783 29 249480 0 527.75553 -1439375.6 0 -1439375.6 3757169.9 593.94547 470.66875 518.65237 152.96081 -19.325958 -17.582326 30 249480 0 527.62104 -1439375.8 0 -1439375.8 3757169.9 591.47439 473.01888 518.36986 155.18676 -20.185847 -18.858299 31 249480 0 527.11877 -1439376.2 0 -1439376.2 3757169.9 586.71123 477.36725 517.27785 159.76163 -21.56303 -21.528879 32 249480 0 527.34901 -1439376.7 0 -1439376.7 3757169.9 580.14716 486.35547 515.54441 169.40361 -23.916573 -26.355163 33 249480 0 528.56663 -1439376.8 0 -1439376.8 3757169.9 579.17276 491.12649 515.40063 174.60029 -25.070042 -28.178913 34 249480 0 528.40259 -1439377.1 0 -1439377.1 3757169.9 578.66283 491.56659 514.97834 174.75948 -24.760695 -27.87327 35 249480 0 527.99208 -1439377.3 0 -1439377.3 3757169.9 577.23285 492.19344 514.54997 175.33979 -24.271963 -27.568192 36 249480 0 527.9173 -1439377.3 0 -1439377.3 3757169.9 576.1273 493.29682 514.32779 176.12985 -23.69741 -27.333742 37 249480 0 527.73307 -1439377.5 0 -1439377.5 3757169.9 574.74048 494.50723 513.95149 177.3784 -23.048751 -27.210673 38 249480 0 527.45855 -1439377.5 0 -1439377.5 3757169.9 573.84401 494.96996 513.56168 178.25679 -22.738996 -27.205215 39 249480 0 527.28558 -1439377.6 0 -1439377.6 3757169.9 573.46384 495.15356 513.23935 178.6525 -22.724571 -27.276691 40 249480 0 527.16112 -1439377.6 0 -1439377.6 3757169.9 572.87167 495.62933 512.98235 179.41376 -22.72608 -27.459631 41 249480 0 526.98366 -1439377.7 0 -1439377.7 3757169.9 571.48447 497.13106 512.33545 181.63067 -22.687593 -27.941749 42 249480 0 527.23017 -1439377.8 0 -1439377.8 3757169.9 571.11213 498.23553 512.34285 182.71594 -22.546562 -28.037666 43 249480 0 527.30781 -1439377.9 0 -1439377.9 3757169.9 570.56092 499.06135 512.30117 183.55692 -22.331386 -28.034804 44 249480 0 527.27289 -1439377.9 0 -1439377.9 3757169.9 569.84328 499.95992 512.01546 184.456 -22.004008 -27.869071 45 249480 0 527.37422 -1439378 0 -1439378 3757169.9 569.22868 501.00609 511.88788 185.47508 -21.651581 -27.741294 46 249480 0 527.36962 -1439378 0 -1439378 3757169.9 569.15667 501.08624 511.86596 185.59677 -21.637355 -27.761137 47 249480 0 527.35418 -1439378 0 -1439378 3757169.9 568.61624 501.79167 511.65462 186.45293 -21.595154 -27.854749 48 249480 0 527.41862 -1439378.1 0 -1439378.1 3757169.9 568.12438 502.54463 511.58686 187.3261 -21.523114 -27.943787 49 249480 0 527.85312 -1439378.1 0 -1439378.1 3757169.9 566.95911 505.15374 511.44651 189.88718 -21.144771 -28.019908 50 249480 0 528.26832 -1439378.2 0 -1439378.2 3757169.9 565.28939 508.30599 511.20959 193.32296 -20.556899 -28.059999 51 249480 0 528.45982 -1439378.3 0 -1439378.3 3757169.9 564.91824 509.24858 511.21263 194.27864 -20.365627 -28.044961 52 249480 0 528.43198 -1439378.4 0 -1439378.4 3757169.9 564.5452 509.7081 511.04265 194.80215 -20.257416 -28.021565 53 249480 0 528.50325 -1439378.4 0 -1439378.4 3757169.9 564.29187 510.14513 511.07274 195.25997 -20.198266 -28.037094 54 249480 0 528.54369 -1439378.4 0 -1439378.4 3757169.9 564.15936 510.42879 511.04292 195.58021 -20.159861 -28.055196 55 249480 0 528.51426 -1439378.4 0 -1439378.4 3757169.9 563.88309 510.77412 510.88558 196.01227 -20.103165 -28.065428 56 249480 0 528.61261 -1439378.5 0 -1439378.5 3757169.9 563.07119 512.04732 510.71931 197.41761 -19.931914 -28.127538 57 249480 0 529.1003 -1439378.5 0 -1439378.5 3757169.9 562.12954 514.2574 510.91396 199.40702 -19.659035 -28.181568 58 249480 0 529.44883 -1439378.6 0 -1439378.6 3757169.9 560.76381 516.72287 510.8598 201.89953 -19.317263 -28.212027 59 249480 0 529.8224 -1439378.7 0 -1439378.7 3757169.9 558.51621 520.53394 510.41703 206.31311 -18.746433 -28.244125 60 249480 0 531.30043 -1439378.9 0 -1439378.9 3757169.9 555.22386 528.47857 510.19886 215.29987 -17.52493 -28.193028 61 249480 0 533.42069 -1439379 0 -1439379 3757169.9 552.82217 536.42802 511.01188 224.27605 -16.291633 -28.075778 62 249480 0 534.59764 -1439379.1 0 -1439379.1 3757169.9 551.7936 540.42606 511.57328 228.85537 -15.628247 -28.027044 63 249480 0 535.09013 -1439379.1 0 -1439379.1 3757169.9 551.09487 542.49554 511.67998 231.25908 -15.309082 -27.967107 64 249480 0 535.00727 -1439379.1 0 -1439379.1 3757169.9 550.86554 542.55658 511.59968 231.22075 -15.323858 -27.966852 65 249480 0 534.85146 -1439379.2 0 -1439379.2 3757169.9 550.47231 542.64015 511.44193 231.20409 -15.340579 -27.989377 66 249480 0 534.83727 -1439379.2 0 -1439379.2 3757169.9 550.34052 542.74519 511.4261 231.1908 -15.347989 -28.013784 67 249480 0 534.84946 -1439379.2 0 -1439379.2 3757169.9 550.10826 543.01306 511.42707 231.15334 -15.376234 -28.036561 68 249480 0 534.7849 -1439379.2 0 -1439379.2 3757169.9 549.39188 543.62755 511.33526 231.10304 -15.419327 -28.107916 69 249480 0 534.64682 -1439379.2 0 -1439379.2 3757169.9 548.54814 544.23539 511.15693 230.94432 -15.477143 -28.169126 70 249480 0 534.5899 -1439379.2 0 -1439379.2 3757169.9 548.04198 544.60407 511.12366 230.80457 -15.522286 -28.200857 71 249480 0 534.55434 -1439379.2 0 -1439379.2 3757169.9 548.03149 544.49835 511.13319 230.68714 -15.541558 -28.215048 72 249480 0 534.31053 -1439379.2 0 -1439379.2 3757169.9 547.96554 544.01198 510.95407 230.41033 -15.5895 -28.212667 73 249480 0 534.13636 -1439379.3 0 -1439379.3 3757169.9 547.93491 543.67419 510.79998 230.2701 -15.618719 -28.210845 74 249480 0 534.11354 -1439379.3 0 -1439379.3 3757169.9 547.9377 543.60456 510.79835 230.24404 -15.622422 -28.210311 75 249480 0 533.94355 -1439379.3 0 -1439379.3 3757169.9 547.876 543.30907 510.64558 230.18575 -15.634442 -28.187108 76 249480 0 533.81605 -1439379.3 0 -1439379.3 3757169.9 547.8442 543.06124 510.54271 230.11463 -15.640144 -28.169457 77 249480 0 533.79365 -1439379.3 0 -1439379.3 3757169.9 547.8382 543.00396 510.5388 230.07425 -15.645813 -28.169262 78 249480 0 533.77989 -1439379.3 0 -1439379.3 3757169.9 547.84296 542.97673 510.51997 230.06078 -15.653723 -28.174355 79 249480 0 533.75571 -1439379.3 0 -1439379.3 3757169.9 547.8196 542.94115 510.50639 230.02746 -15.65581 -28.172675 80 249480 0 533.68163 -1439379.3 0 -1439379.3 3757169.9 547.77682 542.82376 510.4443 229.95874 -15.670179 -28.160283 81 249480 0 533.66082 -1439379.3 0 -1439379.3 3757169.9 547.73215 542.76309 510.48724 229.85866 -15.682103 -28.141946 82 249480 0 533.5178 -1439379.3 0 -1439379.3 3757169.9 547.56435 542.59018 510.39888 229.74319 -15.688983 -28.113269 83 249480 0 533.1845 -1439379.3 0 -1439379.3 3757169.9 547.17488 542.21125 510.16736 229.51724 -15.70383 -28.096459 84 249480 0 532.47791 -1439379.4 0 -1439379.4 3757169.9 546.44509 541.40054 509.58809 229.05341 -15.733948 -28.027201 85 249480 0 532.05647 -1439379.4 0 -1439379.4 3757169.9 545.98822 540.93336 509.24782 228.78991 -15.73461 -27.992944 86 249480 0 531.91249 -1439379.4 0 -1439379.4 3757169.9 545.77455 540.80929 509.15362 228.75826 -15.723843 -27.999996 87 249480 0 531.71827 -1439379.5 0 -1439379.5 3757169.9 545.48917 540.65 509.01565 228.66039 -15.728638 -27.988815 88 249480 0 531.72906 -1439379.5 0 -1439379.5 3757169.9 545.49 540.66677 509.03041 228.63369 -15.726697 -27.983661 89 249480 0 531.76134 -1439379.5 0 -1439379.5 3757169.9 545.49856 540.71602 509.06945 228.63124 -15.718641 -27.986576 90 249480 0 531.75384 -1439379.5 0 -1439379.5 3757169.9 545.46067 540.76223 509.03862 228.65284 -15.704078 -27.989764 91 249480 0 531.79595 -1439379.5 0 -1439379.5 3757169.9 545.37506 540.93719 509.07559 228.70686 -15.657764 -28.007691 92 249480 0 531.81512 -1439379.5 0 -1439379.5 3757169.9 545.33144 541.01275 509.10116 228.73913 -15.63323 -28.009178 93 249480 0 531.70905 -1439379.5 0 -1439379.5 3757169.9 545.06736 541.07182 508.98796 228.8598 -15.556035 -28.017287 94 249480 0 531.58473 -1439379.5 0 -1439379.5 3757169.9 544.7814 541.14546 508.82734 229.01995 -15.471464 -28.032274 95 249480 0 531.58872 -1439379.5 0 -1439379.5 3757169.9 544.71666 541.25095 508.79854 229.1028 -15.427275 -28.040475 96 249480 0 531.61465 -1439379.5 0 -1439379.5 3757169.9 544.70815 541.32083 508.81496 229.13243 -15.411142 -28.04294 97 249480 0 531.64059 -1439379.5 0 -1439379.5 3757169.9 544.72274 541.36842 508.83063 229.15011 -15.404051 -28.039798 98 249480 0 531.70256 -1439379.5 0 -1439379.5 3757169.9 544.7358 541.46469 508.90719 229.18207 -15.397002 -28.037136 99 249480 0 531.73247 -1439379.5 0 -1439379.5 3757169.9 544.73626 541.5317 508.92946 229.23314 -15.38399 -28.030771 100 249480 0 531.65964 -1439379.5 0 -1439379.5 3757169.9 544.67534 541.46376 508.83983 229.27109 -15.371788 -28.029949 101 249480 0 531.62858 -1439379.5 0 -1439379.5 3757169.9 544.63444 541.43664 508.81466 229.29591 -15.361432 -28.027545 102 249480 0 531.5998 -1439379.5 0 -1439379.5 3757169.9 544.57658 541.44851 508.77432 229.4156 -15.316872 -28.017742 103 249480 0 531.48261 -1439379.6 0 -1439379.6 3757169.9 544.22238 541.63429 508.59117 230.00184 -15.099185 -27.993457 104 249480 0 531.29319 -1439379.6 0 -1439379.6 3757169.9 543.55167 542.13921 508.18867 231.35757 -14.60044 -27.886132 105 249480 0 531.16705 -1439379.7 0 -1439379.7 3757169.9 542.68383 542.92994 507.88737 233.07915 -13.959303 -27.766063 106 249480 0 530.91813 -1439379.8 0 -1439379.8 3757169.9 541.10252 544.17932 507.47255 235.49315 -13.025658 -27.583029 107 249480 0 530.79468 -1439379.9 0 -1439379.9 3757169.9 540.40318 544.82064 507.16022 236.62117 -12.626358 -27.49097 108 249480 0 530.93073 -1439379.9 0 -1439379.9 3757169.9 539.36495 546.22504 507.20219 238.07887 -12.074816 -27.419702 109 249480 0 530.92899 -1439380 0 -1439380 3757169.9 538.76071 546.87666 507.14961 238.65331 -11.852725 -27.393792 110 249480 0 530.64058 -1439380 0 -1439380 3757169.9 537.69848 547.46132 506.76193 239.2235 -11.647472 -27.463833 111 249480 0 530.24087 -1439380.1 0 -1439380.1 3757169.9 535.72277 548.68877 506.31107 240.04462 -11.33807 -27.594165 112 249480 0 530.07523 -1439380.1 0 -1439380.1 3757169.9 534.28659 549.9591 505.98 240.78148 -11.064781 -27.662894 113 249480 0 530.04578 -1439380.2 0 -1439380.2 3757169.9 534.03644 550.20772 505.89318 240.9177 -11.014198 -27.668834 114 249480 0 530.03409 -1439380.2 0 -1439380.2 3757169.9 533.84426 550.38745 505.87057 240.95373 -10.987714 -27.671863 115 249480 0 530.02824 -1439380.2 0 -1439380.2 3757169.9 533.81872 550.39043 505.87555 240.92546 -10.994273 -27.670329 116 249480 0 530.00082 -1439380.2 0 -1439380.2 3757169.9 533.71325 550.4165 505.8727 240.83553 -11.007008 -27.674872 117 249480 0 529.96379 -1439380.2 0 -1439380.2 3757169.9 533.61485 550.44382 505.8327 240.73368 -11.048523 -27.671273 118 249480 0 529.94895 -1439380.2 0 -1439380.2 3757169.9 533.52296 550.49287 505.83103 240.61969 -11.097313 -27.671416 119 249480 0 529.93943 -1439380.2 0 -1439380.2 3757169.9 533.47424 550.49572 505.84833 240.57128 -11.112685 -27.675242 120 249480 0 529.86531 -1439380.2 0 -1439380.2 3757169.9 533.41692 550.40154 505.77748 240.51519 -11.156577 -27.678056 121 249480 0 529.82245 -1439380.2 0 -1439380.2 3757169.9 533.3692 550.35351 505.74463 240.46624 -11.182716 -27.687667 122 249480 0 529.75047 -1439380.2 0 -1439380.2 3757169.9 533.32263 550.25897 505.66981 240.36586 -11.241613 -27.693069 123 249480 0 529.63935 -1439380.2 0 -1439380.2 3757169.9 533.23287 550.08646 505.59871 240.09566 -11.378953 -27.710378 124 249480 0 529.40629 -1439380.2 0 -1439380.2 3757169.9 533.05849 549.70234 505.45806 239.43543 -11.69689 -27.731704 125 249480 0 529.08788 -1439380.3 0 -1439380.3 3757169.9 532.86485 549.12675 505.27205 238.45546 -12.163202 -27.765244 126 249480 0 528.87288 -1439380.3 0 -1439380.3 3757169.9 532.73666 548.68063 505.20134 237.51946 -12.569009 -27.776597 127 249480 0 528.85334 -1439380.3 0 -1439380.3 3757169.9 532.72199 548.64604 505.19199 237.4486 -12.58837 -27.763306 128 249480 0 528.82518 -1439380.3 0 -1439380.3 3757169.9 532.72165 548.56448 505.18941 237.35115 -12.601505 -27.748373 129 249480 0 528.81197 -1439380.3 0 -1439380.3 3757169.9 532.73589 548.49574 505.20428 237.27426 -12.611415 -27.740577 130 249480 0 528.80597 -1439380.3 0 -1439380.3 3757169.9 532.74343 548.47879 505.19569 237.25971 -12.61536 -27.740636 131 249480 0 528.82162 -1439380.3 0 -1439380.3 3757169.9 532.77381 548.47515 505.21589 237.2478 -12.614859 -27.732211 132 249480 0 528.8502 -1439380.3 0 -1439380.3 3757169.9 532.82339 548.47747 505.24973 237.22905 -12.61076 -27.719522 133 249480 0 528.84916 -1439380.3 0 -1439380.3 3757169.9 532.83292 548.4624 505.25217 237.21757 -12.613051 -27.721145 134 249480 0 528.84898 -1439380.3 0 -1439380.3 3757169.9 532.83302 548.46191 505.25199 237.21742 -12.613019 -27.721152 135 249480 0 528.84409 -1439380.3 0 -1439380.3 3757169.9 532.83329 548.45141 505.24755 237.21524 -12.614404 -27.720387 136 249480 0 528.82112 -1439380.3 0 -1439380.3 3757169.9 532.84591 548.39113 505.22633 237.19316 -12.614076 -27.722085 137 249480 0 528.82837 -1439380.3 0 -1439380.3 3757169.9 532.87841 548.36124 505.24547 237.17606 -12.612037 -27.722686 138 249480 0 528.88703 -1439380.3 0 -1439380.3 3757169.9 533.14428 548.16583 505.35099 237.02837 -12.569016 -27.700163 139 249480 0 528.93339 -1439380.3 0 -1439380.3 3757169.9 533.46518 547.91015 505.42482 236.85748 -12.506817 -27.668606 140 249480 0 528.92136 -1439380.3 0 -1439380.3 3757169.9 533.59793 547.74871 505.41743 236.77557 -12.456043 -27.652319 141 249480 0 528.89859 -1439380.3 0 -1439380.3 3757169.9 533.59241 547.71142 505.39192 236.76524 -12.433119 -27.648778 142 249480 0 528.87157 -1439380.3 0 -1439380.3 3757169.9 533.54013 547.70375 505.37082 236.76079 -12.410408 -27.646628 143 249480 0 528.85216 -1439380.3 0 -1439380.3 3757169.9 533.50558 547.70161 505.34929 236.75377 -12.394235 -27.642963 144 249480 0 528.85193 -1439380.3 0 -1439380.3 3757169.9 533.50447 547.7021 505.34923 236.75251 -12.3949 -27.64203 145 249480 0 528.85185 -1439380.3 0 -1439380.3 3757169.9 533.50425 547.70228 505.34903 236.75238 -12.394691 -27.641508 146 249480 0 528.85183 -1439380.3 0 -1439380.3 3757169.9 533.5042 547.70232 505.34898 236.75234 -12.394685 -27.641495 147 249480 0 528.85182 -1439380.3 0 -1439380.3 3757169.9 533.50417 547.70235 505.34895 236.75233 -12.394682 -27.641488 148 249480 0 528.85182 -1439380.3 0 -1439380.3 3757169.9 533.50417 547.70235 505.34895 236.75232 -12.394681 -27.641486 149 249480 0 528.85182 -1439380.3 0 -1439380.3 3757169.9 533.50417 547.70235 505.34895 236.75232 -12.394681 -27.641486 150 249480 0 528.85182 -1439380.3 0 -1439380.3 3757169.9 533.50417 547.70235 505.34895 236.75232 -12.394681 -27.641486 151 249480 0 528.85182 -1439380.3 0 -1439380.3 3757169.9 533.50417 547.70235 505.34895 236.75232 -12.394681 -27.641486 Loop time of 76.0826 on 4 procs for 151 steps with 249480 atoms 98.3% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1439362.11085829 -1439380.31514069 -1439380.31514069 Force two-norm initial, final = 6.5908046 0.12604354 Force max component initial, final = 0.42460365 0.0022456853 Final line search alpha, max atom move = 4.7683716e-07 1.0708262e-09 Iterations, force evaluations = 151 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.637 | 68.407 | 68.771 | 5.5 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.5693 | 6.9765 | 7.8215 | 18.8 | 9.17 Output | 0.1008 | 0.10276 | 0.10727 | 0.8 | 0.14 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5959 | | | 0.78 Nlocal: 62370 ave 62986 max 61754 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 39636.5 ave 40247 max 39032 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 8.73993e+06 ave 8.82471e+06 max 8.65509e+06 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 34959716 Ave neighs/atom = 140.13034 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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, bins = 50 75 15 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 : 151 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) = 63.36 | 63.56 | 63.77 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 151 249480 0 528.85182 -1439380.3 0 -1439380.3 3757169.9 533.50417 547.70235 505.34895 236.75232 -12.394681 -27.641486 152 249480 0 319.68023 -1439380.4 0 -1439380.4 3757441.9 325.11924 337.41379 296.50766 234.49019 -2.4360795 -16.637205 153 249480 0 306.8427 -1439380.4 0 -1439380.4 3757458.6 312.33853 324.45926 283.73033 234.25245 -2.1615709 -16.043884 154 249480 0 306.04154 -1439380.4 0 -1439380.4 3757459.7 311.5414 323.65017 282.93304 234.237 -2.1452591 -16.007085 155 249480 0 305.64084 -1439380.4 0 -1439380.4 3757460.2 311.14245 323.24561 282.53445 234.22907 -2.1370803 -15.988574 156 249480 0 305.63458 -1439380.4 0 -1439380.4 3757460.2 311.13622 323.23929 282.52823 234.22894 -2.1369527 -15.988285 157 249480 0 305.60954 -1439380.4 0 -1439380.4 3757460.2 311.11129 323.21401 282.50332 234.22845 -2.1364423 -15.987128 158 249480 0 305.60876 -1439380.4 0 -1439380.4 3757460.2 311.11051 323.21322 282.50254 234.22843 -2.1364263 -15.987092 159 249480 0 305.60876 -1439380.4 0 -1439380.4 3757460.2 311.11051 323.21322 282.50254 234.22843 -2.1364263 -15.987092 Loop time of 15.5641 on 4 procs for 8 steps with 249480 atoms 97.3% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1439380.31514065 -1439380.35693832 -1439380.35693832 Force two-norm initial, final = 2195.6004 1301.2385 Force max component initial, final = 1284.3846 757.98663 Final line search alpha, max atom move = 3.9317741e-15 2.9802322e-12 Iterations, force evaluations = 8 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.026 | 13.162 | 13.371 | 3.9 | 84.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7987 | 1.0067 | 1.1425 | 14.0 | 6.47 Output | 0.004351 | 0.0044248 | 0.0046116 | 0.2 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.391 | | | 8.94 Nlocal: 62370 ave 62832 max 61908 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 39602.8 ave 40154 max 39044 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 8.73766e+06 ave 8.80174e+06 max 8.6737e+06 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 34950652 Ave neighs/atom = 140.094 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:01:36