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 (278.27474 420.67537 83.098967) with tilt (0 -0.41434112 0) 2 by 2 by 1 MPI processor grid reading atoms ... 647280 atoms reading velocities ... 647280 velocities read_data CPU = 2.195 seconds Changing box ... triclinic box = (0 0 0) to (278.27474 420.67537 83.098967) with tilt (0 -0.41434112 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_912978207512_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 = 86 130 26 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) = 106.6 | 106.7 | 106.7 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 647280 0 178.26048 -3734546.2 0 -3734546.2 9727841.8 298.67197 147.89421 88.215254 128.26946 4.0301958 -8.0304049 1 647280 0 180.77629 -3734561.3 0 -3734561.3 9727841.8 294.19304 148.17706 99.958767 119.27753 4.6098969 -15.025732 2 647280 0 178.95979 -3734568.4 0 -3734568.4 9727841.8 288.60072 146.40414 101.87451 113.59764 5.0670288 -16.212692 3 647280 0 175.48597 -3734572.1 0 -3734572.1 9727841.8 286.39296 142.84123 97.223708 115.82011 5.3642799 -16.426671 4 647280 0 175.11449 -3734575 0 -3734575 9727841.8 286.18305 144.07828 95.082144 115.60166 4.7458501 -16.666962 5 647280 0 174.51963 -3734576.5 0 -3734576.5 9727841.8 284.63896 144.04507 94.874869 114.46659 4.5356879 -16.791906 6 647280 0 173.96479 -3734577.8 0 -3734577.8 9727841.8 282.70962 143.29595 95.888811 112.78789 4.6636341 -17.216488 7 647280 0 173.70596 -3734578.6 0 -3734578.6 9727841.8 281.57018 142.80417 96.743516 111.9039 4.905531 -17.786176 8 647280 0 173.33828 -3734579.5 0 -3734579.5 9727841.8 280.36458 142.59766 97.052594 110.65856 4.8595833 -18.322633 9 647280 0 172.67939 -3734580.4 0 -3734580.4 9727841.8 279.69768 142.26057 96.079906 110.633 4.4341903 -17.955668 10 647280 0 172.42821 -3734580.6 0 -3734580.6 9727841.8 279.50419 142.09808 95.68237 110.81364 4.4654883 -17.92918 11 647280 0 172.31249 -3734580.7 0 -3734580.7 9727841.8 279.27335 142.06374 95.600383 110.68801 4.3033895 -17.811842 12 647280 0 172.08567 -3734581 0 -3734581 9727841.8 278.70609 141.91063 95.64029 110.2341 4.3996443 -17.96795 13 647280 0 171.60572 -3734581.3 0 -3734581.3 9727841.8 277.84541 141.50446 95.467299 109.69892 4.3247409 -18.00972 14 647280 0 171.35244 -3734581.5 0 -3734581.5 9727841.8 277.71747 141.178 95.161847 109.92706 4.2094914 -17.909215 15 647280 0 171.10334 -3734581.7 0 -3734581.7 9727841.8 277.61782 140.79496 94.897253 110.20552 4.2695661 -17.995285 16 647280 0 170.94691 -3734581.8 0 -3734581.8 9727841.8 277.52359 140.53704 94.78009 110.2729 4.1739846 -17.992826 17 647280 0 170.93813 -3734581.9 0 -3734581.9 9727841.8 277.3785 140.61892 94.816984 110.04859 4.1369905 -17.98149 18 647280 0 170.85453 -3734582 0 -3734582 9727841.8 277.21327 140.60641 94.743918 109.96183 4.2128603 -18.04768 19 647280 0 170.69956 -3734582.1 0 -3734582.1 9727841.8 276.9037 140.52147 94.673491 109.82473 4.1296156 -18.014017 20 647280 0 170.22626 -3734582.4 0 -3734582.4 9727841.8 275.84272 140.18729 94.648776 109.04287 4.1514662 -18.153624 21 647280 0 169.6955 -3734582.7 0 -3734582.7 9727841.8 275.35232 139.65593 94.078259 109.05488 4.1074073 -18.207171 22 647280 0 169.43217 -3734582.9 0 -3734582.9 9727841.8 275.13946 139.30998 93.847068 109.06728 4.1606675 -18.29175 23 647280 0 169.15528 -3734583 0 -3734583 9727841.8 274.98214 138.95655 93.527153 109.21826 4.0910386 -18.333963 24 647280 0 169.06567 -3734583 0 -3734583 9727841.8 274.88837 138.8811 93.427523 109.23489 4.0342383 -18.317668 25 647280 0 169.05801 -3734583.1 0 -3734583.1 9727841.8 274.80549 138.89462 93.473935 109.126 4.0483424 -18.309065 26 647280 0 169.00631 -3734583.1 0 -3734583.1 9727841.8 274.70879 138.85868 93.451474 109.10294 4.058768 -18.302279 27 647280 0 168.96061 -3734583.1 0 -3734583.1 9727841.8 274.52581 138.84729 93.508734 108.94964 4.1048712 -18.337874 28 647280 0 168.89658 -3734583.2 0 -3734583.2 9727841.8 274.41377 138.79631 93.479666 108.87193 4.0789796 -18.320307 29 647280 0 168.45941 -3734583.3 0 -3734583.3 9727841.8 274.38478 138.24508 92.748356 109.40382 4.1155725 -18.322446 30 647280 0 168.28626 -3734583.4 0 -3734583.4 9727841.8 274.22796 138.02054 92.610264 109.42642 4.0484735 -18.293968 31 647280 0 168.2039 -3734583.5 0 -3734583.5 9727841.8 273.99157 137.92147 92.698669 109.29003 4.0820594 -18.336221 32 647280 0 168.19644 -3734583.5 0 -3734583.5 9727841.8 273.89135 137.92394 92.774027 109.16616 4.1247983 -18.365608 33 647280 0 168.16767 -3734583.5 0 -3734583.5 9727841.8 273.91627 137.91084 92.675889 109.22297 4.100771 -18.343482 34 647280 0 168.12944 -3734583.6 0 -3734583.6 9727841.8 273.89391 137.88751 92.606907 109.24561 4.0954995 -18.346588 35 647280 0 168.10051 -3734583.6 0 -3734583.6 9727841.8 273.83263 137.88135 92.587554 109.19804 4.0531374 -18.333678 36 647280 0 167.92978 -3734583.6 0 -3734583.6 9727841.8 273.56969 137.77111 92.44854 109.04133 4.0901717 -18.427045 37 647280 0 167.61373 -3734583.7 0 -3734583.7 9727841.8 273.03897 137.58234 92.219874 108.71512 4.0416169 -18.511449 38 647280 0 167.56954 -3734583.7 0 -3734583.7 9727841.8 272.86348 137.55528 92.289874 108.5302 4.0081929 -18.513999 39 647280 0 167.4819 -3734583.8 0 -3734583.8 9727841.8 272.84341 137.44673 92.155566 108.61952 4.0424239 -18.532722 40 647280 0 167.43653 -3734583.8 0 -3734583.8 9727841.8 272.85433 137.37435 92.080902 108.69878 4.0113818 -18.4954 41 647280 0 167.37507 -3734583.8 0 -3734583.8 9727841.8 272.84659 137.25478 92.023841 108.76417 4.0727735 -18.530312 42 647280 0 167.26892 -3734583.9 0 -3734583.9 9727841.8 272.84558 137.06822 91.892973 108.90912 4.0297064 -18.47493 43 647280 0 167.18976 -3734583.9 0 -3734583.9 9727841.8 272.87253 136.93507 91.761668 109.04014 4.0338095 -18.446067 44 647280 0 167.18323 -3734583.9 0 -3734583.9 9727841.8 272.85713 136.93838 91.754197 109.02974 4.0737998 -18.468969 45 647280 0 167.18423 -3734583.9 0 -3734583.9 9727841.8 272.79701 136.96948 91.786198 108.96257 4.0428337 -18.443819 46 647280 0 167.18149 -3734583.9 0 -3734583.9 9727841.8 272.73307 136.99503 91.816378 108.89177 4.0625343 -18.462062 47 647280 0 167.16654 -3734584 0 -3734584 9727841.8 272.7304 136.97916 91.790054 108.91256 4.0767516 -18.477811 48 647280 0 167.15495 -3734584 0 -3734584 9727841.8 272.72906 136.96773 91.768072 108.92725 4.0567092 -18.466542 49 647280 0 167.12518 -3734584 0 -3734584 9727841.8 272.73045 136.93413 91.710975 108.96146 4.0718774 -18.483452 50 647280 0 167.05843 -3734584 0 -3734584 9727841.8 272.702 136.87461 91.598685 109.0211 4.0470439 -18.478105 51 647280 0 167.00707 -3734584 0 -3734584 9727841.8 272.59805 136.8381 91.585061 108.98542 4.0372981 -18.469077 52 647280 0 166.9833 -3734584 0 -3734584 9727841.8 272.55654 136.8152 91.578159 108.9553 4.083513 -18.496385 53 647280 0 166.9706 -3734584.1 0 -3734584.1 9727841.8 272.53183 136.81753 91.562439 108.93355 4.068989 -18.465948 54 647280 0 166.93204 -3734584.1 0 -3734584.1 9727841.8 272.48923 136.78087 91.526028 108.92385 4.1060272 -18.470135 55 647280 0 166.75849 -3734584.1 0 -3734584.1 9727841.8 272.36382 136.53791 91.373748 108.98469 4.078403 -18.482664 56 647280 0 166.6737 -3734584.1 0 -3734584.1 9727841.8 272.33887 136.43005 91.252194 109.05163 4.0677215 -18.4694 57 647280 0 166.66207 -3734584.1 0 -3734584.1 9727841.8 272.36 136.41906 91.20715 109.08179 4.0910433 -18.475215 58 647280 0 166.67226 -3734584.2 0 -3734584.2 9727841.8 272.32946 136.43915 91.248185 109.03315 4.0618448 -18.45963 59 647280 0 166.67119 -3734584.2 0 -3734584.2 9727841.8 272.30456 136.44855 91.260474 109.00499 4.0806358 -18.476349 60 647280 0 166.65261 -3734584.2 0 -3734584.2 9727841.8 272.2975 136.44221 91.218109 109.01836 4.0991188 -18.491985 61 647280 0 166.64584 -3734584.2 0 -3734584.2 9727841.8 272.2726 136.44502 91.219924 108.9917 4.0746957 -18.484657 62 647280 0 166.62729 -3734584.2 0 -3734584.2 9727841.8 272.2377 136.42846 91.215696 108.97177 4.0753935 -18.493139 63 647280 0 166.5747 -3734584.2 0 -3734584.2 9727841.8 272.14425 136.39582 91.184034 108.92099 4.0744772 -18.497629 64 647280 0 166.47749 -3734584.2 0 -3734584.2 9727841.8 271.97486 136.33339 91.124221 108.79399 4.0908126 -18.5383 65 647280 0 166.38794 -3734584.2 0 -3734584.2 9727841.8 271.86397 136.26457 91.035271 108.75163 4.0349244 -18.539318 66 647280 0 166.27603 -3734584.3 0 -3734584.3 9727841.8 271.75186 136.1864 90.889822 108.74181 4.0327857 -18.55803 67 647280 0 166.16565 -3734584.3 0 -3734584.3 9727841.8 271.67041 136.06643 90.760095 108.74638 4.070717 -18.597646 68 647280 0 166.0028 -3734584.3 0 -3734584.3 9727841.8 271.49175 135.88388 90.63278 108.70699 3.9950329 -18.567801 69 647280 0 165.87872 -3734584.4 0 -3734584.4 9727841.8 271.3623 135.74224 90.531621 108.68153 4.0186981 -18.589309 70 647280 0 165.85695 -3734584.4 0 -3734584.4 9727841.8 271.34912 135.72463 90.497095 108.69276 4.0666544 -18.61713 71 647280 0 165.85592 -3734584.4 0 -3734584.4 9727841.8 271.342 135.74268 90.483073 108.68816 4.0214688 -18.586674 72 647280 0 165.85 -3734584.4 0 -3734584.4 9727841.8 271.35267 135.74429 90.453026 108.70728 4.0332141 -18.587533 73 647280 0 165.81836 -3734584.4 0 -3734584.4 9727841.8 271.35387 135.69332 90.407885 108.75706 4.0900336 -18.603931 74 647280 0 165.80513 -3734584.4 0 -3734584.4 9727841.8 271.33253 135.66327 90.419577 108.75552 4.0618017 -18.58145 75 647280 0 165.80268 -3734584.4 0 -3734584.4 9727841.8 271.32643 135.65354 90.42807 108.75388 4.0555644 -18.581037 76 647280 0 165.80096 -3734584.4 0 -3734584.4 9727841.8 271.34886 135.65239 90.401641 108.79409 4.0704535 -18.582911 77 647280 0 165.81067 -3734584.4 0 -3734584.4 9727841.8 271.39503 135.65551 90.381461 108.83705 4.0360173 -18.554236 78 647280 0 165.80182 -3734584.5 0 -3734584.5 9727841.8 271.43468 135.63794 90.332839 108.90901 4.0457845 -18.545307 79 647280 0 165.78021 -3734584.5 0 -3734584.5 9727841.8 271.40692 135.61131 90.3224 108.9167 4.0808602 -18.558228 80 647280 0 165.77596 -3734584.5 0 -3734584.5 9727841.8 271.37701 135.60202 90.34885 108.87978 4.0707976 -18.555872 81 647280 0 165.76218 -3734584.5 0 -3734584.5 9727841.8 271.37061 135.58858 90.327366 108.89027 4.0819468 -18.561704 82 647280 0 165.7619 -3734584.5 0 -3734584.5 9727841.8 271.34618 135.59235 90.347183 108.85235 4.0689982 -18.553454 83 647280 0 165.71052 -3734584.5 0 -3734584.5 9727841.8 271.27483 135.54684 90.309885 108.81546 4.0830815 -18.56864 84 647280 0 165.61848 -3734584.5 0 -3734584.5 9727841.8 271.24133 135.46925 90.144881 108.90436 4.0870622 -18.559749 85 647280 0 165.48593 -3734584.5 0 -3734584.5 9727841.8 271.17045 135.3473 89.940027 108.96654 4.0913654 -18.556458 86 647280 0 165.39603 -3734584.6 0 -3734584.6 9727841.8 271.03867 135.2308 89.918615 108.84226 4.0854509 -18.576564 87 647280 0 165.21211 -3734584.6 0 -3734584.6 9727841.8 270.84585 135.00172 89.788751 108.81273 4.0308333 -18.573404 88 647280 0 165.02807 -3734584.7 0 -3734584.7 9727841.8 270.72305 134.81506 89.54611 108.92816 4.0696739 -18.580605 89 647280 0 165.00205 -3734584.7 0 -3734584.7 9727841.8 270.70597 134.8033 89.49689 108.91774 4.1040079 -18.593562 90 647280 0 164.93829 -3734584.7 0 -3734584.7 9727841.8 270.6586 134.77627 89.380013 108.89103 4.0741695 -18.580523 91 647280 0 164.85476 -3734584.7 0 -3734584.7 9727841.8 270.55799 134.71828 89.288013 108.88012 4.0593341 -18.583478 92 647280 0 164.83471 -3734584.7 0 -3734584.7 9727841.8 270.47602 134.70297 89.325152 108.81401 4.0958674 -18.608632 93 647280 0 164.80703 -3734584.8 0 -3734584.8 9727841.8 270.41502 134.66209 89.343982 108.77691 4.0852146 -18.602254 94 647280 0 164.77555 -3734584.8 0 -3734584.8 9727841.8 270.42993 134.61775 89.278957 108.83316 4.0874214 -18.60632 95 647280 0 164.77942 -3734584.8 0 -3734584.8 9727841.8 270.46021 134.62314 89.25491 108.85787 4.0898656 -18.600573 96 647280 0 164.75193 -3734584.8 0 -3734584.8 9727841.8 270.48186 134.59257 89.181366 108.92723 4.0705208 -18.586891 97 647280 0 164.72082 -3734584.8 0 -3734584.8 9727841.8 270.44878 134.54587 89.167802 108.92612 4.0741107 -18.602615 98 647280 0 164.6991 -3734584.8 0 -3734584.8 9727841.8 270.37925 134.51858 89.199467 108.86152 4.0803026 -18.599983 99 647280 0 164.65682 -3734584.8 0 -3734584.8 9727841.8 270.36565 134.47272 89.1321 108.89662 4.0944947 -18.608251 100 647280 0 164.65339 -3734584.8 0 -3734584.8 9727841.8 270.35118 134.48021 89.128782 108.86696 4.0825538 -18.60624 101 647280 0 164.6474 -3734584.8 0 -3734584.8 9727841.8 270.33902 134.48651 89.116664 108.8603 4.0824963 -18.603493 102 647280 0 164.63727 -3734584.8 0 -3734584.8 9727841.8 270.32816 134.47686 89.106805 108.86333 4.098751 -18.61802 103 647280 0 164.64116 -3734584.8 0 -3734584.8 9727841.8 270.30087 134.48397 89.138646 108.82118 4.0839358 -18.616584 104 647280 0 164.61973 -3734584.8 0 -3734584.8 9727841.8 270.26162 134.46824 89.129335 108.78577 4.0661387 -18.614559 105 647280 0 164.59063 -3734584.8 0 -3734584.8 9727841.8 270.26063 134.44497 89.066291 108.82404 4.0819594 -18.623471 106 647280 0 164.5918 -3734584.8 0 -3734584.8 9727841.8 270.24969 134.44968 89.076022 108.80363 4.0728412 -18.61814 107 647280 0 164.57782 -3734584.8 0 -3734584.8 9727841.8 270.24019 134.43366 89.059619 108.81116 4.0816491 -18.623253 108 647280 0 164.57932 -3734584.8 0 -3734584.8 9727841.8 270.22814 134.43581 89.074015 108.79206 4.0732346 -18.612105 109 647280 0 164.5693 -3734584.8 0 -3734584.8 9727841.8 270.23007 134.42016 89.057677 108.80432 4.0808679 -18.611801 110 647280 0 164.55853 -3734584.8 0 -3734584.8 9727841.8 270.23849 134.40376 89.033333 108.83016 4.0868487 -18.616775 111 647280 0 164.56311 -3734584.8 0 -3734584.8 9727841.8 270.24981 134.40258 89.036922 108.83972 4.0758809 -18.610696 112 647280 0 164.56834 -3734584.8 0 -3734584.8 9727841.8 270.24773 134.40928 89.048001 108.8328 4.0874381 -18.617782 113 647280 0 164.56178 -3734584.8 0 -3734584.8 9727841.8 270.24385 134.40456 89.03693 108.8409 4.0915201 -18.620332 114 647280 0 164.55529 -3734584.8 0 -3734584.8 9727841.8 270.24159 134.3986 89.025681 108.8417 4.0795078 -18.612381 115 647280 0 164.55435 -3734584.8 0 -3734584.8 9727841.8 270.23937 134.39861 89.025061 108.83719 4.0839355 -18.613834 116 647280 0 164.54238 -3734584.8 0 -3734584.8 9727841.8 270.23147 134.38508 89.010581 108.84518 4.0810679 -18.611494 117 647280 0 164.53863 -3734584.9 0 -3734584.9 9727841.8 270.21582 134.37959 89.020497 108.82388 4.0852234 -18.614288 118 647280 0 164.52337 -3734584.9 0 -3734584.9 9727841.8 270.20751 134.36328 88.999303 108.83196 4.0831194 -18.610817 119 647280 0 164.50872 -3734584.9 0 -3734584.9 9727841.8 270.21003 134.34426 88.971872 108.85474 4.0892036 -18.614761 120 647280 0 164.52285 -3734584.9 0 -3734584.9 9727841.8 270.20902 134.36035 88.99917 108.83129 4.0751713 -18.606249 121 647280 0 164.50937 -3734584.9 0 -3734584.9 9727841.8 270.22078 134.34477 88.962555 108.86655 4.0748934 -18.606338 122 647280 0 164.48688 -3734584.9 0 -3734584.9 9727841.8 270.21126 134.31887 88.930496 108.88298 4.0854218 -18.614151 123 647280 0 164.4894 -3734584.9 0 -3734584.9 9727841.8 270.16698 134.32873 88.972484 108.81236 4.0783811 -18.613263 124 647280 0 164.4718 -3734584.9 0 -3734584.9 9727841.8 270.15097 134.31519 88.949252 108.81693 4.0868507 -18.618924 125 647280 0 164.45877 -3734584.9 0 -3734584.9 9727841.8 270.15623 134.30203 88.918042 108.84159 4.0845141 -18.613777 126 647280 0 164.46539 -3734584.9 0 -3734584.9 9727841.8 270.15659 134.30888 88.930709 108.83008 4.0822151 -18.613031 127 647280 0 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-3734586.2 0 -3734586.2 9727841.8 266.54306 127.46403 81.961451 108.67144 4.0859543 -18.660711 1547 647280 0 158.65616 -3734586.2 0 -3734586.2 9727841.8 266.54303 127.46399 81.96147 108.6714 4.0859623 -18.660708 1548 647280 0 158.65613 -3734586.2 0 -3734586.2 9727841.8 266.54298 127.46389 81.961499 108.67132 4.0859421 -18.660676 1549 647280 0 158.65611 -3734586.2 0 -3734586.2 9727841.8 266.54297 127.46389 81.961486 108.67132 4.0859504 -18.660687 1550 647280 0 158.6561 -3734586.2 0 -3734586.2 9727841.8 266.54296 127.4639 81.961437 108.67134 4.0859714 -18.660718 1551 647280 0 158.65609 -3734586.2 0 -3734586.2 9727841.8 266.54295 127.4639 81.961421 108.67134 4.0859492 -18.660705 1552 647280 0 158.65606 -3734586.2 0 -3734586.2 9727841.8 266.54293 127.46387 81.961388 108.67132 4.0859701 -18.660725 1553 647280 0 158.65601 -3734586.2 0 -3734586.2 9727841.8 266.54288 127.46384 81.961306 108.67131 4.0859358 -18.660715 1554 647280 0 158.65595 -3734586.2 0 -3734586.2 9727841.8 266.54284 127.46382 81.961199 108.67132 4.0859397 -18.660738 1555 647280 0 158.65587 -3734586.2 0 -3734586.2 9727841.8 266.5428 127.46375 81.961053 108.67132 4.08597 -18.66078 1556 647280 0 158.65565 -3734586.2 0 -3734586.2 9727841.8 266.54264 127.4635 81.960807 108.67124 4.0858517 -18.660706 1557 647280 0 158.65522 -3734586.2 0 -3734586.2 9727841.8 266.54237 127.46295 81.960328 108.67109 4.0859977 -18.660824 1558 647280 0 158.65453 -3734586.2 0 -3734586.2 9727841.8 266.54195 127.46214 81.959513 108.67093 4.0859216 -18.660803 1559 647280 0 158.65415 -3734586.2 0 -3734586.2 9727841.8 266.54183 127.46165 81.95896 108.67094 4.0858223 -18.660756 1560 647280 0 158.65344 -3734586.2 0 -3734586.2 9727841.8 266.54166 127.46071 81.957944 108.67097 4.0860758 -18.660967 1561 647280 0 158.65086 -3734586.2 0 -3734586.2 9727841.8 266.5405 127.4575 81.954592 108.67093 4.0857356 -18.660774 1562 647280 0 158.64747 -3734586.2 0 -3734586.2 9727841.8 266.53917 127.45303 81.950192 108.67079 4.0859566 -18.660945 1563 647280 0 158.63847 -3734586.2 0 -3734586.2 9727841.8 266.53589 127.44124 81.938268 108.67074 4.0860191 -18.661041 1564 647280 0 158.63351 -3734586.2 0 -3734586.2 9727841.8 266.53414 127.43501 81.93137 108.67109 4.085465 -18.660753 1565 647280 0 158.63049 -3734586.2 0 -3734586.2 9727841.8 266.53329 127.43125 81.926931 108.67146 4.0857508 -18.661051 1566 647280 0 158.62966 -3734586.2 0 -3734586.2 9727841.8 266.53334 127.43002 81.925629 108.67159 4.0861391 -18.661269 1567 647280 0 158.62698 -3734586.2 0 -3734586.2 9727841.8 266.53331 127.42617 81.921449 108.67213 4.0860693 -18.661017 1568 647280 0 158.62618 -3734586.2 0 -3734586.2 9727841.8 266.53311 127.42514 81.920279 108.67233 4.0858427 -18.660834 1569 647280 0 158.62614 -3734586.2 0 -3734586.2 9727841.8 266.53296 127.42517 81.92029 108.67241 4.085961 -18.660952 1570 647280 0 158.62611 -3734586.2 0 -3734586.2 9727841.8 266.533 127.42504 81.920298 108.67263 4.085876 -18.660856 1571 647280 0 158.6261 -3734586.2 0 -3734586.2 9727841.8 266.53339 127.42458 81.920315 108.67286 4.0861466 -18.660922 1572 647280 0 158.6261 -3734586.2 0 -3734586.2 9727841.8 266.53364 127.42432 81.920338 108.67308 4.0860336 -18.66075 1573 647280 0 158.62612 -3734586.2 0 -3734586.2 9727841.8 266.53361 127.42444 81.920315 108.67317 4.0859425 -18.660693 1574 647280 0 158.62617 -3734586.2 0 -3734586.2 9727841.8 266.53374 127.42454 81.920239 108.67327 4.0860857 -18.660776 1575 647280 0 158.62626 -3734586.2 0 -3734586.2 9727841.8 266.53405 127.42464 81.920103 108.67342 4.0859614 -18.660624 1576 647280 0 158.62624 -3734586.2 0 -3734586.2 9727841.8 266.53406 127.42456 81.9201 108.67341 4.0860402 -18.660675 1577 647280 0 158.6262 -3734586.2 0 -3734586.2 9727841.8 266.534 127.42448 81.920109 108.67339 4.0860509 -18.660682 1578 647280 0 158.62619 -3734586.2 0 -3734586.2 9727841.8 266.53401 127.42445 81.920101 108.67341 4.0860212 -18.660656 1579 647280 0 158.62617 -3734586.2 0 -3734586.2 9727841.8 266.53403 127.42439 81.920095 108.67344 4.0860841 -18.660702 1580 647280 0 158.62617 -3734586.2 0 -3734586.2 9727841.8 266.53404 127.42437 81.920094 108.67345 4.0860538 -18.66068 1581 647280 0 158.62617 -3734586.2 0 -3734586.2 9727841.8 266.53404 127.42437 81.920093 108.67345 4.0860404 -18.660668 1582 647280 0 158.62616 -3734586.2 0 -3734586.2 9727841.8 266.53407 127.42434 81.920079 108.67348 4.0860457 -18.660658 1583 647280 0 158.62616 -3734586.2 0 -3734586.2 9727841.8 266.53407 127.42434 81.920079 108.67348 4.0860457 -18.660658 Loop time of 5986.74 on 4 procs for 1583 steps with 647280 atoms 99.2% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3734546.24693741 -3734586.1673035 -3734586.1673035 Force two-norm initial, final = 17.963657 0.00076781412 Force max component initial, final = 1.1117771 2.8369142e-05 Final line search alpha, max atom move = 0.015625 4.4326784e-07 Iterations, force evaluations = 1583 6920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5321.3 | 5431.8 | 5687.2 | 202.2 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 263.6 | 518.96 | 629.89 | 654.5 | 8.67 Output | 3.7408 | 3.7567 | 3.7983 | 1.2 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 32.18 | | | 0.54 Nlocal: 161820 ave 162120 max 161520 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 54048.5 ave 54342 max 53750 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: 1.26214e+07 ave 1.26451e+07 max 1.25977e+07 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 50485680 Ave neighs/atom = 77.996663 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 = 86 130 26 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 : 1583 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) = 107.4 | 107.5 | 107.5 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 1583 647280 0 158.62616 -3734586.2 0 -3734586.2 9727841.8 266.53407 127.42434 81.920079 108.67348 4.0860457 -18.660658 1584 647280 0 29.887553 -3734586.2 0 -3734586.2 9728276 124.05594 3.2342184 -37.627503 107.95559 0.47273575 -6.3350856 1585 647280 0 -74.339354 -3734586.2 0 -3734586.2 9728627.5 -31.329105 -84.328668 -107.36029 104.0599 1.001689 12.725233 1586 647280 0 58.650382 -3734586.3 0 -3734586.3 9728178.7 39.073564 68.21674 68.660842 94.455751 -9.7333657 -6.0242197 1587 647280 0 48.957923 -3734586.3 0 -3734586.3 9728211.4 10.090319 63.992515 72.790935 87.582405 4.7416122 -4.102348 1588 647280 0 -25.534063 -3734586.3 0 -3734586.3 9728462.7 -55.892694 -14.022875 -6.6866188 81.541809 -5.7266555 -0.90617974 1589 647280 0 -18.283418 -3734586.3 0 -3734586.3 9728438.2 -8.866046 -22.343229 -23.640978 56.59234 28.616766 18.049167 1590 647280 0 8.3611893 -3734586.3 0 -3734586.3 9728348.2 52.625908 -8.9941492 -18.548191 32.367497 0.1243088 6.3826487 1591 647280 0 -23.049585 -3734586.3 0 -3734586.3 9728454.1 -1.9344353 -29.638063 -37.576257 25.779709 -13.131377 -23.480899 1592 647280 0 -22.52581 -3734586.3 0 -3734586.3 9728452.3 -26.468095 -17.935851 -23.173485 19.397515 8.9909052 -18.29632 1593 647280 0 -4.0758363 -3734586.3 0 -3734586.3 9728390.1 -12.388729 2.1008671 -1.9396468 17.554657 2.5889643 -6.4833081 1594 647280 0 0.99734346 -3734586.3 0 -3734586.3 9728372.9 -5.437188 5.7961045 2.6331139 16.686019 -1.9617403 -0.38568417 1595 647280 0 0.6619457 -3734586.3 0 -3734586.3 9728374.1 -2.8026659 3.2704731 1.5180299 15.139409 3.7618278 3.7277993 1596 647280 0 -2.0669509 -3734586.3 0 -3734586.3 9728383.3 5.2912863 -7.3334163 -4.1587228 9.0992183 2.2807248 4.2429236 1597 647280 0 -0.17870485 -3734586.3 0 -3734586.3 9728376.9 6.4323505 -4.8062557 -2.1622094 8.7612639 -2.3233503 -0.1515142 1598 647280 0 2.9226018 -3734586.3 0 -3734586.3 9728366.4 5.9690848 1.1576399 1.6410808 7.9242762 1.0529844 -4.1384859 1599 647280 0 -1.0553468 -3734586.3 0 -3734586.3 9728379.8 -4.4441789 2.2145219 -0.93638353 6.1583883 2.2914232 -0.25122845 1600 647280 0 -0.73629215 -3734586.3 0 -3734586.3 9728378.8 -4.2519716 2.5741638 -0.53106866 5.8809007 -0.034311205 -0.29591078 1601 647280 0 3.9820416 -3734586.3 0 -3734586.3 9728362.8 4.4684317 3.5122546 3.9654384 4.3754977 0.45351184 1.48086 1602 647280 0 1.3307542 -3734586.3 0 -3734586.3 9728371.8 3.3670781 -0.56530996 1.1904944 3.6268859 -0.54313743 0.49664437 1603 647280 0 -0.13589568 -3734586.3 0 -3734586.3 9728376.7 1.6003834 -1.7133138 -0.29475667 3.5224475 0.37455167 0.20377827 1604 647280 0 -0.63908651 -3734586.3 0 -3734586.3 9728378.4 0.33291865 -1.4130515 -0.83712671 3.2833802 -0.68707256 -0.65667347 1605 647280 0 -0.11515079 -3734586.3 0 -3734586.3 9728376.7 -0.48288 0.48950126 -0.35207362 2.7871446 0.39554224 -0.26256412 1606 647280 0 0.20768838 -3734586.3 0 -3734586.3 9728375.6 -0.45817736 1.0877301 -0.0064875514 2.5105477 -0.20535517 -0.0064698637 1607 647280 0 -0.2311328 -3734586.3 0 -3734586.3 9728377.1 -0.7294773 0.34786742 -0.31178853 1.8989868 0.54847576 0.56490859 1608 647280 0 -0.41925546 -3734586.3 0 -3734586.3 9728377.7 -0.36937495 -0.63466806 -0.25372337 0.66074478 -0.84385623 -0.19945552 1609 647280 0 -0.28885203 -3734586.3 0 -3734586.3 9728377.2 0.024808955 -0.87410051 -0.017264532 0.040408886 -0.70554623 -0.32192499 1610 647280 0 -0.15220273 -3734586.3 0 -3734586.3 9728376.8 0.13341027 -0.68780847 0.097790023 0.039764584 -0.082234878 -0.067957381 1611 647280 0 0.034758572 -3734586.3 0 -3734586.3 9728376.2 0.25770483 -0.38286971 0.2294406 0.038701485 0.11217025 0.042310101 1612 647280 0 0.1108176 -3734586.3 0 -3734586.3 9728375.9 0.26140189 -0.16894884 0.23999976 0.03743317 0.031581205 0.03423044 1613 647280 0 -0.068234859 -3734586.3 0 -3734586.3 9728376.5 0.039701875 -0.26693694 0.022530492 0.036164656 -0.068704656 -0.033448694 1614 647280 0 -0.11881136 -3734586.3 0 -3734586.3 9728376.7 -0.056028338 -0.23269833 -0.067707402 0.034479502 -0.012881068 -0.02617455 1615 647280 0 0.09684555 -3734586.3 0 -3734586.3 9728375.9 0.13967812 0.020043096 0.13081543 0.032761755 0.036483682 0.02464978 1616 647280 0 0.09684555 -3734586.3 0 -3734586.3 9728375.9 0.13967812 0.020043096 0.13081543 0.032761755 0.036483682 0.02464978 Loop time of 201.992 on 4 procs for 33 steps with 647280 atoms 99.2% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3734586.16730348 -3734586.31591475 -3734586.31591475 Force two-norm initial, final = 1953.2273 1.7005231 Force max component initial, final = 1618.2994 1.1215139 Final line search alpha, max atom move = 2.2907216e-08 2.5690761e-08 Iterations, force evaluations = 33 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.81 | 179.09 | 194.56 | 74.1 | 88.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.3553 | 18.85 | 29.164 | 228.7 | 9.33 Output | 0.063037 | 0.063489 | 0.064428 | 0.2 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.986 | | | 1.97 Nlocal: 161820 ave 161880 max 161730 min Histogram: 1 0 0 0 1 0 0 0 0 2 Nghost: 54042.2 ave 54225 max 53880 min Histogram: 2 0 0 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: 1.26212e+07 ave 1.26265e+07 max 1.26134e+07 min Histogram: 1 0 0 0 1 0 0 0 0 2 Total # of neighbors = 50484660 Ave neighs/atom = 77.995087 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 1:43:15