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 (112.13991 170.77843 34.857844) with tilt (0 -0.38771944 0) 1 by 2 by 1 MPI processor grid reading atoms ... 61152 atoms reading velocities ... 61152 velocities read_data CPU = 0.221 seconds Changing box ... triclinic box = (0 0 0) to (112.13991 170.77843 34.857844) with tilt (0 -0.38771944 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 = 35 53 11 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) = 27.09 | 27.09 | 27.09 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 61152 0 825.17747 -272058.63 0 -272058.63 667565.25 1331.7662 657.13852 486.6277 444.24865 2.5877843 18.531074 1 61152 0 805.33753 -272059.85 0 -272059.85 667565.25 1321.7784 637.98866 456.24552 453.83142 3.1208222 18.663412 2 61152 0 795.23445 -272061.05 0 -272061.05 667565.25 1320.0774 627.9004 437.72551 463.0312 4.7388008 18.866427 3 61152 0 787.73945 -272061.64 0 -272061.64 667565.25 1321.8499 618.97761 422.39086 470.3911 5.3162126 19.082445 4 61152 0 783.73309 -272061.97 0 -272061.97 667565.25 1320.044 609.95908 421.19615 468.17299 5.4585705 19.160438 5 61152 0 782.21265 -272062.18 0 -272062.18 667565.25 1316.6146 604.35496 425.66835 465.45419 5.8648274 19.184466 6 61152 0 779.00252 -272062.36 0 -272062.36 667565.25 1318.2862 597.73432 420.98704 468.81622 6.2959763 19.364405 7 61152 0 775.12094 -272062.51 0 -272062.51 667565.25 1321.6309 589.8903 413.84164 472.26557 6.705051 19.57288 8 61152 0 773.74522 -272062.64 0 -272062.64 667565.25 1321.8179 584.97919 414.43859 472.2815 7.036695 19.650929 9 61152 0 769.24056 -272062.76 0 -272062.76 667565.25 1326.913 571.34903 409.45967 476.89717 7.6759816 19.77044 10 61152 0 765.59814 -272062.85 0 -272062.85 667565.25 1333.0203 558.02502 405.74912 482.07868 8.2057459 19.714963 11 61152 0 764.69305 -272062.94 0 -272062.94 667565.25 1332.4835 555.51651 406.07911 481.64938 8.2494308 19.653071 12 61152 0 763.61865 -272062.98 0 -272062.98 667565.25 1332.6857 553.31421 404.85608 481.77268 8.2659309 19.620244 13 61152 0 762.2326 -272063.01 0 -272063.01 667565.25 1333.7783 549.59094 403.32853 482.24971 8.2677084 19.596841 14 61152 0 760.47302 -272063.06 0 -272063.06 667565.25 1335.1562 543.17048 403.09237 481.42337 8.2505813 19.503881 15 61152 0 759.95814 -272063.1 0 -272063.1 667565.25 1334.685 541.46463 403.7248 480.34037 8.2413293 19.453842 16 61152 0 759.51585 -272063.12 0 -272063.12 667565.25 1335.4461 539.74018 403.3613 480.38979 8.256751 19.429245 17 61152 0 758.18889 -272063.19 0 -272063.19 667565.25 1337.9375 533.58844 403.04069 481.75536 8.3256308 19.338948 18 61152 0 754.70664 -272063.28 0 -272063.28 667565.25 1346.4837 518.16674 399.46948 485.82935 8.4723882 19.109252 19 61152 0 749.93916 -272063.41 0 -272063.41 667565.25 1361.8256 489.38761 398.60429 494.43806 8.7770722 18.501184 20 61152 0 747.88885 -272063.52 0 -272063.52 667565.25 1363.2145 481.18717 399.26484 496.43735 8.8920861 18.343502 21 61152 0 745.85226 -272063.59 0 -272063.59 667565.25 1363.2553 476.67942 397.62209 496.36005 8.985202 18.342562 22 61152 0 744.6447 -272063.63 0 -272063.63 667565.25 1363.0108 473.33104 397.59223 496.17912 9.0672004 18.302705 23 61152 0 743.71302 -272063.65 0 -272063.65 667565.25 1363.7192 470.45721 396.96264 496.46122 9.1040616 18.244505 24 61152 0 743.03583 -272063.66 0 -272063.66 667565.25 1364.3445 468.99174 395.77124 497.35411 9.1283339 18.186458 25 61152 0 742.35829 -272063.68 0 -272063.68 667565.25 1365.0673 466.97142 395.03608 498.64064 9.1606206 18.032199 26 61152 0 742.1691 -272063.69 0 -272063.69 667565.25 1365.4027 466.1192 394.98535 498.96366 9.1683946 17.980389 27 61152 0 741.54481 -272063.7 0 -272063.7 667565.25 1366.4804 463.68643 394.46763 499.9544 9.1813981 17.878341 28 61152 0 741.14333 -272063.71 0 -272063.71 667565.25 1367.3727 461.23761 394.81969 500.63554 9.1974022 17.705281 29 61152 0 739.864 -272063.74 0 -272063.74 667565.25 1369.9005 455.9892 393.70233 503.05608 9.2554271 17.362895 30 61152 0 738.00028 -272063.78 0 -272063.78 667565.25 1374.6111 447.15089 392.23885 507.46619 9.3525349 16.790153 31 61152 0 737.37752 -272063.8 0 -272063.8 667565.25 1375.5916 444.56161 391.97934 508.67124 9.3912785 16.654527 32 61152 0 737.07435 -272063.82 0 -272063.82 667565.25 1375.8825 443.62163 391.71891 509.02015 9.3949012 16.628203 33 61152 0 736.91172 -272063.82 0 -272063.82 667565.25 1376.1662 442.78314 391.78581 508.99301 9.4003989 16.607173 34 61152 0 736.47272 -272063.83 0 -272063.83 667565.25 1377.0319 440.2417 392.14451 509.27365 9.4375135 16.553506 35 61152 0 735.26614 -272063.85 0 -272063.85 667565.25 1380.9414 432.31322 392.54384 510.53301 9.5406712 16.370393 36 61152 0 734.34699 -272063.88 0 -272063.88 667565.25 1383.2627 427.93044 391.84787 511.49496 9.595109 16.274487 37 61152 0 733.35082 -272063.91 0 -272063.91 667565.25 1385.6019 423.47997 390.97057 513.14366 9.6694457 16.168285 38 61152 0 733.18655 -272063.93 0 -272063.93 667565.25 1385.4458 422.49831 391.6155 513.77335 9.6669987 16.109623 39 61152 0 732.51274 -272063.95 0 -272063.95 667565.25 1386.3253 420.12118 391.0917 515.36874 9.669314 16.054455 40 61152 0 732.10115 -272063.96 0 -272063.96 667565.25 1387.0584 418.58407 390.66096 516.49144 9.6603134 16.043477 41 61152 0 731.2651 -272063.98 0 -272063.98 667565.25 1388.4158 415.40196 389.97752 518.69534 9.6675175 16.036527 42 61152 0 730.71892 -272063.99 0 -272063.99 667565.25 1388.6553 414.03588 389.46561 519.42967 9.6809845 16.05724 43 61152 0 730.55802 -272063.99 0 -272063.99 667565.25 1388.6583 413.6818 389.33397 519.42665 9.6780306 16.077265 44 61152 0 730.37337 -272064 0 -272064 667565.25 1388.7776 413.06602 389.27645 519.30601 9.688224 16.121559 45 61152 0 730.085 -272064 0 -272064 667565.25 1389.0806 412.05929 389.1151 519.32233 9.6876435 16.197845 46 61152 0 729.21777 -272064.01 0 -272064.01 667565.25 1390.2952 408.89296 388.46515 519.74116 9.6904213 16.421644 47 61152 0 727.24197 -272064.03 0 -272064.03 667565.25 1393.4676 400.53669 387.72158 521.17112 9.6672451 17.077104 48 61152 0 725.8042 -272064.04 0 -272064.04 667565.25 1396.1863 394.07884 387.14748 522.68967 9.6382452 17.583997 49 61152 0 725.50338 -272064.06 0 -272064.06 667565.25 1396.4938 393.19891 386.81742 523.76539 9.6096482 17.661225 50 61152 0 725.67765 -272064.08 0 -272064.08 667565.25 1396.4954 393.08233 387.45524 525.88438 9.4920799 17.77477 51 61152 0 725.6742 -272064.1 0 -272064.1 667565.25 1396.1826 393.08897 387.75108 526.16778 9.4717263 17.805951 52 61152 0 725.45697 -272064.11 0 -272064.11 667565.25 1396.269 392.72608 387.37581 526.24869 9.4772349 17.828161 53 61152 0 725.31594 -272064.11 0 -272064.11 667565.25 1396.3375 392.39713 387.21318 526.22642 9.4801403 17.868313 54 61152 0 725.10022 -272064.11 0 -272064.11 667565.25 1396.4839 391.91634 386.90045 526.18638 9.4834855 17.918546 55 61152 0 724.99965 -272064.11 0 -272064.11 667565.25 1396.4712 391.74645 386.78127 526.14313 9.4840393 17.932095 56 61152 0 724.93352 -272064.12 0 -272064.12 667565.25 1396.381 391.59433 386.82522 526.03604 9.4765839 17.960385 57 61152 0 724.67163 -272064.12 0 -272064.12 667565.25 1396.4056 390.95856 386.65075 525.96991 9.4612592 18.06873 58 61152 0 723.8631 -272064.13 0 -272064.13 667565.25 1396.8283 389.05072 385.71026 526.2856 9.4197563 18.417985 59 61152 0 723.58242 -272064.14 0 -272064.14 667565.25 1396.8595 388.36044 385.52734 526.4645 9.3843769 18.586205 60 61152 0 723.35375 -272064.15 0 -272064.15 667565.25 1396.9795 387.72999 385.35175 526.63385 9.3606584 18.77169 61 61152 0 723.26126 -272064.15 0 -272064.15 667565.25 1397.0075 387.54505 385.23126 526.61323 9.363646 18.81326 62 61152 0 723.16608 -272064.16 0 -272064.16 667565.25 1396.9294 387.2931 385.27577 526.45285 9.3522559 18.869728 63 61152 0 723.25646 -272064.16 0 -272064.16 667565.25 1396.727 387.15887 385.88345 526.34242 9.3454325 18.964923 64 61152 0 723.13214 -272064.17 0 -272064.17 667565.25 1396.9508 386.64792 385.79771 526.4966 9.3358735 19.087736 65 61152 0 723.00396 -272064.17 0 -272064.17 667565.25 1397.0612 386.45986 385.49087 526.59437 9.3328751 19.095877 66 61152 0 722.93054 -272064.17 0 -272064.17 667565.25 1397.1076 386.34104 385.34294 526.66521 9.3298002 19.106721 67 61152 0 722.88819 -272064.17 0 -272064.17 667565.25 1396.9204 386.21752 385.52669 526.73929 9.3224998 19.143638 68 61152 0 722.3871 -272064.18 0 -272064.18 667565.25 1397.2529 385.11266 384.79577 527.36646 9.2907485 19.301667 69 61152 0 721.20428 -272064.19 0 -272064.19 667565.25 1397.6057 382.15283 383.85425 528.88105 9.2042962 19.834756 70 61152 0 720.72918 -272064.2 0 -272064.2 667565.25 1397.5755 380.93978 383.67228 529.1173 9.1738347 20.083311 71 61152 0 720.20317 -272064.21 0 -272064.21 667565.25 1398.1608 379.6746 382.77411 529.36372 9.1397464 20.318477 72 61152 0 719.64694 -272064.22 0 -272064.22 667565.25 1398.6492 377.94662 382.345 529.38661 9.0565537 20.852228 73 61152 0 719.38192 -272064.23 0 -272064.23 667565.25 1398.7018 377.07184 382.37207 529.35111 8.9969308 21.214073 74 61152 0 719.10429 -272064.25 0 -272064.25 667565.25 1398.2963 376.8363 382.18026 529.56123 8.9889585 21.259546 75 61152 0 719.04771 -272064.26 0 -272064.26 667565.25 1397.9084 376.81966 382.4151 529.55648 8.9920694 21.273733 76 61152 0 719.00925 -272064.26 0 -272064.26 667565.25 1397.8853 376.64066 382.50183 529.48905 8.9983852 21.284819 77 61152 0 718.80071 -272064.26 0 -272064.26 667565.25 1398.0173 376.20686 382.17796 529.39836 9.009249 21.307796 78 61152 0 718.70667 -272064.26 0 -272064.26 667565.25 1397.7992 376.04492 382.27589 529.09615 9.0180588 21.3309 79 61152 0 718.63787 -272064.27 0 -272064.27 667565.25 1397.6213 375.94417 382.34812 528.85685 9.0119484 21.37476 80 61152 0 718.43586 -272064.27 0 -272064.27 667565.25 1397.8514 375.65119 381.80498 528.86259 9.0074061 21.431643 81 61152 0 718.24493 -272064.27 0 -272064.27 667565.25 1397.693 375.60779 381.434 528.4598 8.9764801 21.573058 82 61152 0 718.20834 -272064.28 0 -272064.28 667565.25 1397.3962 375.66621 381.56262 528.27119 8.9725574 21.614864 83 61152 0 718.08462 -272064.28 0 -272064.28 667565.25 1397.3093 375.46852 381.47602 528.34599 8.9724299 21.63526 84 61152 0 718.04826 -272064.28 0 -272064.28 667565.25 1397.1786 375.36633 381.59981 528.40532 8.9754598 21.645407 85 61152 0 717.90591 -272064.29 0 -272064.29 667565.25 1397.2468 375.04619 381.42477 528.63934 8.9766999 21.670665 86 61152 0 717.7852 -272064.29 0 -272064.29 667565.25 1397.2399 374.78092 381.33475 528.8239 8.976077 21.699331 87 61152 0 717.62306 -272064.29 0 -272064.29 667565.25 1397.0914 374.36622 381.41153 529.06618 8.9650281 21.773882 88 61152 0 716.99768 -272064.3 0 -272064.3 667565.25 1397.1495 372.98491 380.85865 529.86544 8.9346281 21.986679 89 61152 0 716.6656 -272064.3 0 -272064.3 667565.25 1397.3942 372.3809 380.22172 530.19991 8.9270294 22.056129 90 61152 0 716.50237 -272064.3 0 -272064.3 667565.25 1397.552 372.02046 379.93467 530.39357 8.9117051 22.125326 91 61152 0 716.51944 -272064.31 0 -272064.31 667565.25 1397.264 372.07824 380.21603 530.29672 8.8915326 22.172976 92 61152 0 716.39432 -272064.31 0 -272064.31 667565.25 1396.9977 372.04829 380.137 530.23628 8.8626136 22.25126 93 61152 0 716.32818 -272064.32 0 -272064.32 667565.25 1396.9571 371.99105 380.03634 530.23205 8.8546843 22.279221 94 61152 0 716.27931 -272064.32 0 -272064.32 667565.25 1396.9233 371.91302 380.00165 530.17664 8.8565697 22.298207 95 61152 0 716.10298 -272064.32 0 -272064.32 667565.25 1397.052 371.61569 379.64128 529.98127 8.8664084 22.348657 96 61152 0 716.00319 -272064.32 0 -272064.32 667565.25 1396.9339 371.50384 379.57177 529.6607 8.8721604 22.390031 97 61152 0 716.02048 -272064.32 0 -272064.32 667565.25 1396.6984 371.59483 379.76821 529.50955 8.8695793 22.39154 98 61152 0 715.97908 -272064.33 0 -272064.33 667565.25 1396.6992 371.55777 379.68024 529.45632 8.866322 22.400221 99 61152 0 715.96418 -272064.33 0 -272064.33 667565.25 1396.6365 371.56497 379.69108 529.40893 8.8599902 22.408239 100 61152 0 715.95428 -272064.33 0 -272064.33 667565.25 1396.61 371.57148 379.68134 529.39863 8.8557832 22.419108 101 61152 0 715.92939 -272064.33 0 -272064.33 667565.25 1396.6368 371.53894 379.61243 529.43912 8.8563862 22.424527 102 61152 0 715.89633 -272064.33 0 -272064.33 667565.25 1396.6003 371.51014 379.57857 529.48003 8.8555097 22.431727 103 61152 0 715.89066 -272064.33 0 -272064.33 667565.25 1396.5485 371.50214 379.6213 529.46986 8.8562534 22.440306 104 61152 0 715.56487 -272064.33 0 -272064.33 667565.25 1396.4938 371.01623 379.18461 529.51198 8.8591003 22.524137 105 61152 0 715.1641 -272064.34 0 -272064.34 667565.25 1396.2728 370.41633 378.80315 529.4844 8.8628284 22.65601 106 61152 0 713.81144 -272064.36 0 -272064.36 667565.25 1395.412 368.39716 377.62512 529.23623 8.8286672 23.076244 107 61152 0 711.73247 -272064.39 0 -272064.39 667565.25 1394.8322 365.20979 375.15537 529.25974 8.7682091 23.699651 108 61152 0 710.5381 -272064.41 0 -272064.41 667565.25 1394.203 363.44856 373.96275 529.34246 8.7109571 24.106695 109 61152 0 709.73591 -272064.43 0 -272064.43 667565.25 1393.4447 362.42359 373.33948 529.40396 8.6524886 24.425028 110 61152 0 709.11262 -272064.44 0 -272064.44 667565.25 1393.2665 361.61641 372.45493 529.59742 8.6175661 24.639466 111 61152 0 708.69325 -272064.45 0 -272064.45 667565.25 1393.0867 361.0046 371.9885 529.73443 8.5801723 24.842136 112 61152 0 708.51042 -272064.45 0 -272064.45 667565.25 1392.8071 360.65115 372.07302 529.77666 8.5609557 24.932829 113 61152 0 708.17636 -272064.46 0 -272064.46 667565.25 1392.8739 359.9905 371.66471 529.98282 8.5557021 25.015929 114 61152 0 707.95722 -272064.46 0 -272064.46 667565.25 1392.8865 359.55556 371.42959 530.0814 8.5491519 25.0742 115 61152 0 707.95158 -272064.47 0 -272064.47 667565.25 1392.7325 359.57541 371.5468 530.00711 8.5447184 25.076541 116 61152 0 707.91344 -272064.47 0 -272064.47 667565.25 1392.731 359.51206 371.49722 530.01979 8.5432116 25.081808 117 61152 0 707.83819 -272064.47 0 -272064.47 667565.25 1392.7927 359.28836 371.43354 530.10717 8.5349758 25.102503 118 61152 0 707.74392 -272064.47 0 -272064.47 667565.25 1392.7999 359.0462 371.38563 530.18692 8.5241531 25.126736 119 61152 0 707.64242 -272064.47 0 -272064.47 667565.25 1392.8379 358.76473 371.3246 530.29361 8.5103773 25.156402 120 61152 0 707.60851 -272064.47 0 -272064.47 667565.25 1392.8984 358.66979 371.25732 530.3897 8.5063172 25.164548 121 61152 0 707.63427 -272064.47 0 -272064.47 667565.25 1392.8494 358.72368 371.32974 530.41924 8.5039577 25.164274 122 61152 0 707.64032 -272064.47 0 -272064.47 667565.25 1392.8181 358.76275 371.34008 530.48151 8.5009585 25.164033 123 61152 0 707.60675 -272064.47 0 -272064.47 667565.25 1392.8485 358.72355 371.24822 530.53417 8.4997983 25.16474 124 61152 0 707.58694 -272064.47 0 -272064.47 667565.25 1392.8479 358.70114 371.21181 530.56775 8.4982841 25.163681 125 61152 0 707.59102 -272064.47 0 -272064.47 667565.25 1392.7924 358.71686 371.2638 530.53571 8.4977257 25.161597 126 61152 0 707.55584 -272064.47 0 -272064.47 667565.25 1392.7864 358.66644 371.21464 530.51383 8.4981036 25.160673 127 61152 0 707.45862 -272064.47 0 -272064.47 667565.25 1392.8384 358.47871 371.0587 530.47096 8.5012328 25.158102 128 61152 0 707.15391 -272064.47 0 -272064.47 667565.25 1392.8245 357.94592 370.69131 530.26639 8.5082304 25.136836 129 61152 0 706.60981 -272064.48 0 -272064.48 667565.25 1392.5435 357.26515 370.02083 529.92338 8.520251 25.075319 130 61152 0 704.20563 -272064.49 0 -272064.49 667565.25 1391.0095 354.84609 366.76135 529.07246 8.5929607 24.705309 131 61152 0 702.63031 -272064.5 0 -272064.5 667565.25 1389.9317 353.38581 364.57338 528.59464 8.6409502 24.442459 132 61152 0 702.56364 -272064.51 0 -272064.51 667565.25 1389.7793 353.36164 364.54999 528.67517 8.637079 24.425074 133 61152 0 702.66801 -272064.52 0 -272064.52 667565.25 1389.8677 353.57349 364.56282 528.95262 8.6378548 24.399714 134 61152 0 702.77296 -272064.52 0 -272064.52 667565.25 1389.8288 353.85643 364.63364 529.17294 8.6309201 24.370245 135 61152 0 702.78434 -272064.52 0 -272064.52 667565.25 1389.6221 353.9674 364.7635 529.15282 8.6255636 24.359552 136 61152 0 702.79895 -272064.53 0 -272064.53 667565.25 1389.5715 354.01406 364.81127 529.16658 8.6248755 24.354757 137 61152 0 702.80662 -272064.53 0 -272064.53 667565.25 1389.5117 354.06041 364.84774 529.20093 8.6212063 24.34404 138 61152 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61152 0 697.1406 -272064.56 0 -272064.56 667565.25 1388.7511 344.77905 357.89165 529.70718 8.5048682 25.240036 511 61152 0 697.14008 -272064.56 0 -272064.56 667565.25 1388.7509 344.77846 357.89091 529.70721 8.5048992 25.239955 512 61152 0 697.13936 -272064.56 0 -272064.56 667565.25 1388.751 344.77764 357.88945 529.70748 8.5049183 25.239916 513 61152 0 697.13885 -272064.56 0 -272064.56 667565.25 1388.7509 344.77691 357.88877 529.70745 8.5049374 25.239852 514 61152 0 697.13761 -272064.56 0 -272064.56 667565.25 1388.7501 344.77484 357.88789 529.70686 8.5049906 25.239646 515 61152 0 697.13427 -272064.56 0 -272064.56 667565.25 1388.7499 344.7704 357.88256 529.70679 8.5050956 25.239328 516 61152 0 697.12473 -272064.56 0 -272064.56 667565.25 1388.7477 344.75809 357.86843 529.70612 8.5053828 25.238353 517 61152 0 697.11791 -272064.56 0 -272064.56 667565.25 1388.7443 344.74932 357.86005 529.70507 8.5056005 25.237555 518 61152 0 697.11485 -272064.56 0 -272064.56 667565.25 1388.7428 344.7454 357.85638 529.70567 8.5057393 25.237289 519 61152 0 697.11248 -272064.56 0 -272064.56 667565.25 1388.7426 344.74274 357.85211 529.70678 8.5057922 25.237266 520 61152 0 697.11161 -272064.56 0 -272064.56 667565.25 1388.7422 344.742 357.85066 529.70694 8.5057668 25.237331 521 61152 0 697.11179 -272064.56 0 -272064.56 667565.25 1388.7417 344.74224 357.85139 529.70655 8.5057316 25.237396 522 61152 0 697.11166 -272064.56 0 -272064.56 667565.25 1388.7417 344.74208 357.85122 529.70652 8.5057008 25.237489 523 61152 0 697.11119 -272064.56 0 -272064.56 667565.25 1388.7416 344.74122 357.85076 529.70657 8.5055003 25.23819 524 61152 0 697.11025 -272064.56 0 -272064.56 667565.25 1388.7412 344.73968 357.84983 529.70677 8.5051949 25.239257 525 61152 0 697.10788 -272064.56 0 -272064.56 667565.25 1388.7407 344.7357 357.84728 529.70773 8.5044002 25.242114 526 61152 0 697.10639 -272064.56 0 -272064.56 667565.25 1388.7406 344.73342 357.84513 529.70841 8.504055 25.243375 527 61152 0 697.10616 -272064.56 0 -272064.56 667565.25 1388.7403 344.73302 357.84513 529.70835 8.5040586 25.24334 528 61152 0 697.10581 -272064.56 0 -272064.56 667565.25 1388.7402 344.7324 357.84485 529.70849 8.5041266 25.243106 529 61152 0 697.10387 -272064.56 0 -272064.56 667565.25 1388.7407 344.72966 357.84128 529.70991 8.5044213 25.24222 530 61152 0 697.1034 -272064.56 0 -272064.56 667565.25 1388.7406 344.72872 357.84093 529.7101 8.5046258 25.241541 531 61152 0 697.10239 -272064.56 0 -272064.56 667565.25 1388.7406 344.7272 357.83937 529.71025 8.5048752 25.240673 532 61152 0 697.10016 -272064.56 0 -272064.56 667565.25 1388.7404 344.72463 357.83546 529.71008 8.5054014 25.238755 533 61152 0 697.09938 -272064.56 0 -272064.56 667565.25 1388.7397 344.72399 357.83447 529.70977 8.5056454 25.237871 534 61152 0 697.09912 -272064.56 0 -272064.56 667565.25 1388.7392 344.72408 357.83407 529.70983 8.5057004 25.237759 535 61152 0 697.09881 -272064.56 0 -272064.56 667565.25 1388.739 344.72407 357.83332 529.70975 8.5056841 25.237867 536 61152 0 697.09846 -272064.56 0 -272064.56 667565.25 1388.7385 344.72405 357.83278 529.70937 8.5056395 25.238036 537 61152 0 697.09851 -272064.56 0 -272064.56 667565.25 1388.7382 344.72411 357.83324 529.70898 8.5056088 25.238111 538 61152 0 697.09854 -272064.56 0 -272064.56 667565.25 1388.738 344.72394 357.83363 529.70835 8.5055344 25.238339 539 61152 0 697.09833 -272064.56 0 -272064.56 667565.25 1388.7383 344.7236 357.83309 529.70839 8.5055059 25.23845 540 61152 0 697.09817 -272064.56 0 -272064.56 667565.25 1388.738 344.72346 357.83309 529.70813 8.5054236 25.23873 541 61152 0 697.09739 -272064.56 0 -272064.56 667565.25 1388.7376 344.7226 357.83196 529.70766 8.5051492 25.2397 542 61152 0 697.09561 -272064.56 0 -272064.56 667565.25 1388.7363 344.72065 357.82983 529.70635 8.5045384 25.241792 543 61152 0 697.09564 -272064.56 0 -272064.56 667565.25 1388.736 344.72068 357.83022 529.70612 8.5045147 25.241844 544 61152 0 697.09574 -272064.56 0 -272064.56 667565.25 1388.7357 344.72067 357.83082 529.706 8.504538 25.241718 545 61152 0 697.09531 -272064.56 0 -272064.56 667565.25 1388.7362 344.71988 357.8298 529.70666 8.5045983 25.241528 546 61152 0 697.09478 -272064.56 0 -272064.56 667565.25 1388.7367 344.71872 357.82891 529.70795 8.5047392 25.241089 547 61152 0 697.09417 -272064.56 0 -272064.56 667565.25 1388.7372 344.71754 357.82781 529.70914 8.5048747 25.240663 548 61152 0 697.09394 -272064.56 0 -272064.56 667565.25 1388.7372 344.71727 357.82736 529.70921 8.5048933 25.240595 549 61152 0 697.09392 -272064.56 0 -272064.56 667565.25 1388.737 344.71727 357.82747 529.70909 8.5048972 25.240572 550 61152 0 697.09375 -272064.56 0 -272064.56 667565.25 1388.7368 344.71711 357.82738 529.70891 8.5049125 25.240541 551 61152 0 697.09293 -272064.56 0 -272064.56 667565.25 1388.7364 344.71621 357.8262 529.70844 8.5049631 25.240451 552 61152 0 697.09153 -272064.56 0 -272064.56 667565.25 1388.7354 344.71459 357.82456 529.70722 8.5050533 25.24026 553 61152 0 697.09093 -272064.56 0 -272064.56 667565.25 1388.7349 344.71371 357.82415 529.70643 8.5050856 25.240145 554 61152 0 697.08966 -272064.56 0 -272064.56 667565.25 1388.7349 344.71198 357.82212 529.70579 8.5051202 25.240002 555 61152 0 697.0889 -272064.56 0 -272064.56 667565.25 1388.7347 344.71119 357.82083 529.70561 8.5051319 25.239899 556 61152 0 697.08739 -272064.56 0 -272064.56 667565.25 1388.7331 344.71001 357.81908 529.70589 8.5051568 25.239599 557 61152 0 697.08434 -272064.56 0 -272064.56 667565.25 1388.7322 344.70722 357.81358 529.70802 8.5052205 25.239298 558 61152 0 697.08246 -272064.56 0 -272064.56 667565.25 1388.7318 344.7051 357.81049 529.70909 8.505255 25.23924 559 61152 0 697.07973 -272064.56 0 -272064.56 667565.25 1388.7306 344.70141 357.80721 529.70999 8.5052941 25.239209 560 61152 0 697.07825 -272064.56 0 -272064.56 667565.25 1388.7306 344.69855 357.80558 529.70992 8.5052905 25.239315 561 61152 0 697.07596 -272064.56 0 -272064.56 667565.25 1388.7311 344.6941 357.80266 529.70949 8.5052661 25.23957 562 61152 0 697.0736 -272064.56 0 -272064.56 667565.25 1388.7313 344.68949 357.79999 529.70847 8.5052111 25.239915 563 61152 0 697.0735 -272064.56 0 -272064.56 667565.25 1388.7313 344.68938 357.79984 529.70847 8.5051935 25.239953 564 61152 0 697.07353 -272064.56 0 -272064.56 667565.25 1388.7311 344.68992 357.79961 529.70871 8.5051789 25.239979 565 61152 0 697.07363 -272064.56 0 -272064.56 667565.25 1388.7307 344.69053 357.79963 529.70883 8.5051607 25.240005 566 61152 0 697.07368 -272064.56 0 -272064.56 667565.25 1388.7306 344.69063 357.79978 529.70874 8.505154 25.240017 567 61152 0 697.07363 -272064.56 0 -272064.56 667565.25 1388.7304 344.69082 357.79963 529.70869 8.5051299 25.240084 568 61152 0 697.07354 -272064.56 0 -272064.56 667565.25 1388.7299 344.69126 357.79945 529.70856 8.5050645 25.240264 569 61152 0 697.0734 -272064.56 0 -272064.56 667565.25 1388.7296 344.69123 357.79935 529.70855 8.5050198 25.24039 570 61152 0 697.07312 -272064.56 0 -272064.56 667565.25 1388.7296 344.69091 357.7989 529.70864 8.5049905 25.240489 571 61152 0 697.07296 -272064.56 0 -272064.56 667565.25 1388.7296 344.69061 357.79864 529.70865 8.5049911 25.240505 572 61152 0 697.07282 -272064.56 0 -272064.56 667565.25 1388.7296 344.6902 357.79864 529.70856 8.5049948 25.240511 573 61152 0 697.0724 -272064.56 0 -272064.56 667565.25 1388.7298 344.68923 357.79821 529.70856 8.5050037 25.24053 574 61152 0 697.07159 -272064.56 0 -272064.56 667565.25 1388.7302 344.68772 357.79687 529.7089 8.5050139 25.240563 575 61152 0 697.07108 -272064.56 0 -272064.56 667565.25 1388.73 344.68667 357.79654 529.70888 8.505015 25.240573 576 61152 0 697.06774 -272064.56 0 -272064.56 667565.25 1388.7295 344.681 357.79277 529.70905 8.505011 25.24063 577 61152 0 697.0624 -272064.56 0 -272064.56 667565.25 1388.7294 344.673 357.7848 529.71042 8.5050251 25.240742 578 61152 0 697.05086 -272064.56 0 -272064.56 667565.25 1388.7272 344.65709 357.76828 529.71352 8.5050501 25.240932 579 61152 0 697.0461 -272064.56 0 -272064.56 667565.25 1388.725 344.65114 357.76217 529.71374 8.5050082 25.240993 580 61152 0 697.02606 -272064.56 0 -272064.56 667565.25 1388.7157 344.62794 357.73451 529.71456 8.5048452 25.241343 581 61152 0 697.01575 -272064.56 0 -272064.56 667565.25 1388.7121 344.6158 357.71934 529.71582 8.5048349 25.241602 582 61152 0 697.01457 -272064.56 0 -272064.56 667565.25 1388.7125 344.61363 357.71761 529.71596 8.5048636 25.241682 583 61152 0 697.01437 -272064.56 0 -272064.56 667565.25 1388.7134 344.61226 357.71739 529.71525 8.5048771 25.241757 584 61152 0 697.01415 -272064.56 0 -272064.56 667565.25 1388.7143 344.61048 357.7177 529.71363 8.5049018 25.241877 585 61152 0 697.01419 -272064.56 0 -272064.56 667565.25 1388.7143 344.60942 357.71883 529.71155 8.5049135 25.241965 586 61152 0 697.01434 -272064.56 0 -272064.56 667565.25 1388.7142 344.6097 357.71911 529.71124 8.5049074 25.241946 587 61152 0 697.01481 -272064.56 0 -272064.56 667565.25 1388.7131 344.61187 357.71945 529.71147 8.5049097 25.241823 588 61152 0 697.01481 -272064.56 0 -272064.56 667565.25 1388.7131 344.61187 357.71945 529.71147 8.5049097 25.241823 Loop time of 1450.9 on 2 procs for 588 steps with 61152 atoms 89.4% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -272058.628815186 -272064.55592048 -272064.55592048 Force two-norm initial, final = 5.4533445 0.00084641799 Force max component initial, final = 0.40176705 0.00012114548 Final line search alpha, max atom move = 0.015625 1.8928982e-06 Iterations, force evaluations = 588 2369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1303.1 | 1353.3 | 1403.5 | 136.5 | 93.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 45.781 | 95.958 | 146.13 | 512.2 | 6.61 Output | 0.21565 | 0.22291 | 0.23018 | 1.5 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.403 | | | 0.10 Nlocal: 30576 ave 30576 max 30576 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 24793.5 ave 24796 max 24791 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: 2.64165e+06 ave 2.64166e+06 max 2.64163e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 5283292 Ave neighs/atom = 86.396062 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 = 35 53 11 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 : 588 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) = 27.34 | 27.34 | 27.34 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 588 61152 0 697.01481 -272064.56 0 -272064.56 667565.25 1388.7131 344.61187 357.71945 529.71147 8.5049097 25.241823 589 61152 0 235.55643 -272064.61 0 -272064.61 667665.77 852.98121 -74.605753 -71.706181 527.97856 -3.1850905 8.8014238 590 61152 0 -18.336713 -272064.64 0 -272064.64 667721.08 492.12456 -268.34687 -278.78783 524.05304 1.5895575 1.3630053 591 61152 0 15.568 -272064.68 0 -272064.68 667713.59 374.41197 -150.6867 -177.02127 513.98828 -3.2732927 -2.3404835 592 61152 0 -22.737283 -272064.71 0 -272064.71 667721.87 198.22681 -115.89786 -150.5408 494.03046 11.582114 4.4431178 593 61152 0 41.553467 -272064.73 0 -272064.73 667707.78 168.21676 -4.4614702 -39.09489 465.12884 -45.253718 -16.89256 594 61152 0 -41.069406 -272064.74 0 -272064.74 667725.78 21.275888 -57.424903 -87.059202 432.00906 126.42865 45.310132 595 61152 0 -83.335746 -272064.75 0 -272064.75 667734.96 -77.018771 -73.890415 -99.098052 398.14692 132.42448 48.13077 596 61152 0 -26.843702 -272064.76 0 -272064.76 667722.61 -21.741406 -17.169592 -41.620109 387.99251 -30.682787 -10.449718 597 61152 0 97.438804 -272064.77 0 -272064.77 667695.45 104.78023 102.44306 85.093126 347.02447 -26.23949 -9.9945136 598 61152 0 -20.604506 -272064.78 0 -272064.78 667721.19 -12.034634 -17.6608 -32.118084 326.19121 38.663528 13.672298 599 61152 0 -98.982797 -272064.79 0 -272064.79 667738.26 -87.135433 -99.306725 -110.50623 284.87062 -34.808066 -11.72925 600 61152 0 -5.7604037 -272064.79 0 -272064.79 667717.88 7.4160517 -8.2562699 -16.440993 243.69652 4.3798476 2.2395822 601 61152 0 27.176745 -272064.8 0 -272064.8 667710.66 36.499273 27.146913 17.884049 203.12689 -39.785907 -16.335306 602 61152 0 7.0840914 -272064.8 0 -272064.8 667715.03 14.278193 7.8547203 -0.88063936 182.6893 24.88796 7.7451099 603 61152 0 -37.622853 -272064.81 0 -272064.81 667724.75 -32.871594 -36.133451 -43.863513 141.85932 6.8293063 4.8123135 604 61152 0 55.024236 -272064.81 0 -272064.81 667704.53 60.13222 55.864407 49.076081 131.70045 -23.201247 -10.318553 605 61152 0 151.44669 -272064.81 0 -272064.81 667683.47 156.69218 149.89904 147.74885 90.707066 14.924118 -4.4911415 606 61152 0 8.8220367 -272064.81 0 -272064.81 667714.56 13.947113 5.4769256 7.0420715 49.584383 12.058894 -1.2135713 607 61152 0 4.5388581 -272064.81 0 -272064.81 667715.5 9.4533559 1.4821745 2.6810438 48.890959 2.2732331 -2.6435821 608 61152 0 -11.682861 -272064.81 0 -272064.81 667719.03 -8.5832203 -12.792967 -13.672396 43.84621 -10.08505 2.4854318 609 61152 0 -12.892575 -272064.81 0 -272064.81 667719.29 -13.240505 -10.680967 -14.756254 33.788966 4.3718588 12.700557 610 61152 0 13.675954 -272064.81 0 -272064.81 667713.49 11.267112 17.682619 12.07813 23.789238 -3.7163432 -4.5489027 611 61152 0 5.6152426 -272064.81 0 -272064.81 667715.24 2.6287803 9.5254713 4.6914761 13.607345 4.8637914 -8.0895725 612 61152 0 -5.0805798 -272064.81 0 -272064.81 667717.58 -7.5131077 -2.0968303 -5.6318014 8.4074628 -0.1380553 -3.3114799 613 61152 0 1.7549207 -272064.81 0 -272064.81 667716.08 -0.051211359 4.0206951 1.2952782 8.0101002 0.80376685 0.43119757 614 61152 0 1.0669539 -272064.81 0 -272064.81 667716.23 0.30660835 2.1599298 0.73432358 7.2858496 -1.7621148 0.78151021 615 61152 0 -4.6668384 -272064.81 0 -272064.81 667717.48 -1.9334094 -7.5723253 -4.4947805 4.4504441 1.1926744 1.5305138 616 61152 0 -3.0015743 -272064.81 0 -272064.81 667717.12 0.92574831 -7.2429263 -2.6875448 3.0804412 0.49998027 0.36444529 617 61152 0 -0.028321852 -272064.81 0 -272064.81 667716.47 3.2592571 -3.5160094 0.17178668 3.0386575 -0.38357707 -0.094734563 618 61152 0 0.62575405 -272064.81 0 -272064.81 667716.33 1.7720143 -0.40694732 0.51219514 2.8415603 1.9037514 0.56664434 619 61152 0 0.60119042 -272064.81 0 -272064.81 667716.33 -0.49468063 2.1448155 0.15343643 2.5793472 0.65714573 0.059414781 620 61152 0 0.26604974 -272064.81 0 -272064.81 667716.41 -0.71171155 1.6553823 -0.14552148 2.5306724 0.035772158 -0.08689495 621 61152 0 -0.88503164 -272064.81 0 -272064.81 667716.66 -1.0655125 -0.57164663 -1.0179358 2.1625415 -0.17218444 0.17627571 622 61152 0 0.21962388 -272064.81 0 -272064.81 667716.42 0.26345056 0.23223531 0.16318578 1.9898226 0.18690741 0.096994147 623 61152 0 0.40816384 -272064.81 0 -272064.81 667716.37 0.65669956 0.16742112 0.40037083 1.6574787 -0.58715722 -0.42504351 624 61152 0 0.24298095 -272064.81 0 -272064.81 667716.41 0.8142238 -0.40330099 0.31802003 0.99450339 -0.68619433 -0.69804365 625 61152 0 -0.00013874694 -272064.81 0 -272064.81 667716.46 0.55407091 -0.63254762 0.078060468 0.83166008 0.36999565 -0.070160625 626 61152 0 -0.19229142 -272064.81 0 -272064.81 667716.5 0.23141597 -0.65928317 -0.14900704 0.67637692 0.37153252 0.34100613 627 61152 0 -0.12165506 -272064.81 0 -272064.81 667716.49 0.25646427 -0.52984751 -0.091581956 0.6522462 0.048489808 0.19439245 628 61152 0 0.052912396 -272064.81 0 -272064.81 667716.45 0.3448026 -0.25037273 0.064307318 0.63187697 -0.1077159 -0.057895031 629 61152 0 0.067517425 -272064.81 0 -272064.81 667716.45 0.24919937 -0.10588756 0.059240464 0.59938258 0.079780434 -0.069962133 630 61152 0 -0.095207583 -272064.81 0 -272064.81 667716.48 -0.076783796 -0.076358485 -0.13248047 0.52977333 -0.082798604 0.0013514776 631 61152 0 -0.049129551 -272064.81 0 -272064.81 667716.47 -0.081100438 0.024945049 -0.091233266 0.49312779 0.0077691709 0.049356708 632 61152 0 0.18422064 -272064.81 0 -272064.81 667716.42 0.16880075 0.22400342 0.15985776 0.41371636 -0.040788803 -0.11746296 633 61152 0 -0.015256201 -272064.81 0 -272064.81 667716.47 0.0094609084 -0.050139408 -0.0050901048 0.25169551 0.14309909 -0.040721805 634 61152 0 -0.093358613 -272064.81 0 -272064.81 667716.48 -0.051333624 -0.15698771 -0.071754505 0.17050659 0.01918697 -0.017162548 635 61152 0 -0.093358613 -272064.81 0 -272064.81 667716.48 -0.051333624 -0.15698771 -0.071754505 0.17050659 0.01918697 -0.017162548 Loop time of 141.794 on 2 procs for 47 steps with 61152 atoms 93.7% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -272064.55592048 -272064.813945306 -272064.813945306 Force two-norm initial, final = 632.5246 0.11342868 Force max component initial, final = 578.62328 0.065434636 Final line search alpha, max atom move = 7.4621221e-07 4.8828125e-08 Iterations, force evaluations = 47 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.04 | 136.03 | 138.03 | 17.1 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.2599 | 5.2545 | 7.249 | 87.0 | 3.71 Output | 0.013091 | 0.013571 | 0.01405 | 0.4 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4921 | | | 0.35 Nlocal: 30576 ave 30576 max 30576 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 24778.5 ave 24779 max 24778 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: 2.64102e+06 ave 2.64102e+06 max 2.64102e+06 min Histogram: 2 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5282032 Ave neighs/atom = 86.375458 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:26:34