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 (47.998043 74.636228 16.613116) with tilt (0 -0.48044259 0) 1 by 2 by 1 MPI processor grid reading atoms ... 3960 atoms reading velocities ... 3960 velocities read_data CPU = 0.018 seconds Changing box ... triclinic box = (0 0 0) to (47.998043 74.636228 16.613116) with tilt (0 -0.48044259 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 = 19 29 7 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) = 4.861 | 4.862 | 4.862 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 3960 0 2829.4314 -22813.15 0 -22813.15 59514.709 5675.56 2111.6404 701.09372 1909.3827 425.23747 179.43507 1 3960 0 2952.3852 -22814.202 0 -22814.202 59514.709 5910.2958 2339.5771 607.28287 1866.8434 384.07222 140.87121 2 3960 0 3085.8632 -22814.671 0 -22814.671 59514.709 6064.5044 2482.6097 710.47539 1870.9385 393.61995 100.07742 3 3960 0 3085.9151 -22815.01 0 -22815.01 59514.709 6057.1636 2468.156 732.42579 1857.8363 385.43361 34.976395 4 3960 0 3010.3287 -22815.368 0 -22815.368 59514.709 5884.1961 2423.723 723.06708 1831.2938 405.99642 -24.241626 5 3960 0 2974.8581 -22815.597 0 -22815.597 59514.709 5781.5979 2397.5405 745.43586 1818.1908 399.88002 -82.775748 6 3960 0 2989.9839 -22815.699 0 -22815.699 59514.709 5817.0632 2410.7845 742.10397 1841.046 406.08086 -79.531831 7 3960 0 2974.3903 -22815.799 0 -22815.799 59514.709 5829.1481 2371.3335 722.68938 1861.1695 399.81322 -62.86003 8 3960 0 2964.0758 -22815.878 0 -22815.878 59514.709 5840.0708 2329.1136 723.04284 1874.1306 412.45175 -47.714289 9 3960 0 2907.4351 -22815.978 0 -22815.978 59514.709 5800.3769 2239.7908 682.13753 1881.5391 430.60566 -43.909198 10 3960 0 2897.9517 -22816.048 0 -22816.048 59514.709 5781.0839 2231.5341 681.23705 1878.1254 414.97586 -41.146362 11 3960 0 2890.4182 -22816.13 0 -22816.13 59514.709 5754.8044 2240.0772 676.37302 1874.4097 427.22831 -59.829899 12 3960 0 2883.2191 -22816.165 0 -22816.165 59514.709 5730.9349 2244.0034 674.71884 1868.146 423.03561 -71.137618 13 3960 0 2869.7478 -22816.188 0 -22816.188 59514.709 5712.2216 2221.2071 675.81488 1863.5436 419.14946 -70.641758 14 3960 0 2864.3705 -22816.212 0 -22816.212 59514.709 5709.1957 2204.1689 679.74708 1869.904 423.24852 -79.941041 15 3960 0 2868.5348 -22816.232 0 -22816.232 59514.709 5721.1929 2209.5659 674.84573 1879.0728 426.94618 -79.824663 16 3960 0 2861.1862 -22816.255 0 -22816.255 59514.709 5711.0108 2202.9092 669.6387 1878.3282 421.96061 -71.831748 17 3960 0 2839.5283 -22816.294 0 -22816.294 59514.709 5670.1282 2176.6919 671.76491 1870.116 421.82209 -82.025381 18 3960 0 2793.5896 -22816.376 0 -22816.376 59514.709 5613.262 2117.8225 649.68427 1881.2981 424.45469 -123.45732 19 3960 0 2724.4856 -22816.459 0 -22816.459 59514.709 5538.0908 2017.9925 617.3736 1894.8565 416.45443 -155.69817 20 3960 0 2723.9921 -22816.532 0 -22816.532 59514.709 5538.221 2008.0005 625.75486 1902.5705 406.77292 -134.09685 21 3960 0 2735.5316 -22816.553 0 -22816.553 59514.709 5569.3532 2011.9649 625.27655 1908.3544 408.64473 -129.75139 22 3960 0 2740.2515 -22816.566 0 -22816.566 59514.709 5580.0714 2009.6997 630.98335 1909.7482 407.63533 -121.6715 23 3960 0 2734.8302 -22816.58 0 -22816.58 59514.709 5575.6532 1997.8016 631.03575 1905.5396 410.49029 -121.66302 24 3960 0 2735.7912 -22816.592 0 -22816.592 59514.709 5579.3781 1997.9619 630.03356 1902.6856 408.23071 -130.15135 25 3960 0 2727.4976 -22816.611 0 -22816.611 59514.709 5579.0176 1985.9436 617.53165 1898.7463 410.25331 -135.52344 26 3960 0 2720.7062 -22816.63 0 -22816.63 59514.709 5574.2719 1974.9816 612.8652 1887.2117 386.32267 -127.25607 27 3960 0 2711.5385 -22816.645 0 -22816.645 59514.709 5574.9691 1958.8685 600.77784 1875.3138 379.93791 -131.62585 28 3960 0 2703.6119 -22816.67 0 -22816.67 59514.709 5581.5329 1942.5889 586.71384 1874.9848 405.98075 -143.00586 29 3960 0 2704.9289 -22816.688 0 -22816.688 59514.709 5588.3455 1936.7408 589.70047 1877.4418 404.50405 -145.76938 30 3960 0 2709.8932 -22816.702 0 -22816.702 59514.709 5590.5398 1941.7115 597.42829 1879.2762 393.39436 -141.21755 31 3960 0 2705.228 -22816.711 0 -22816.711 59514.709 5591.2293 1934.6214 589.83325 1880.7031 397.18605 -143.82003 32 3960 0 2703.0729 -22816.721 0 -22816.721 59514.709 5584.398 1934.804 590.01668 1884.4851 394.85964 -143.6753 33 3960 0 2699.5839 -22816.731 0 -22816.731 59514.709 5573.5536 1934.0808 591.1173 1884.4146 389.95992 -145.64514 34 3960 0 2694.1078 -22816.737 0 -22816.737 59514.709 5568.2494 1928.3101 585.76387 1885.0606 399.04658 -150.32654 35 3960 0 2687.4119 -22816.751 0 -22816.751 59514.709 5554.6649 1922.0827 585.48825 1890.0921 399.29883 -151.00999 36 3960 0 2679.5801 -22816.768 0 -22816.768 59514.709 5543.8119 1913.1787 581.74965 1893.7552 391.59299 -150.19784 37 3960 0 2677.3126 -22816.773 0 -22816.773 59514.709 5542.6466 1910.1131 579.17796 1895.0383 395.28977 -151.75386 38 3960 0 2680.4686 -22816.777 0 -22816.777 59514.709 5544.118 1911.1208 586.16708 1895.8182 389.53798 -148.99468 39 3960 0 2679.0637 -22816.781 0 -22816.781 59514.709 5545.7808 1906.1744 585.23576 1895.5122 391.69389 -149.86779 40 3960 0 2675.8942 -22816.785 0 -22816.785 59514.709 5546.1544 1901.2789 580.24923 1894.4101 396.25239 -151.45298 41 3960 0 2677.4844 -22816.787 0 -22816.787 59514.709 5547.6521 1901.8622 582.93897 1893.6337 393.53463 -148.98631 42 3960 0 2673.9996 -22816.79 0 -22816.79 59514.709 5547.3884 1896.301 578.30934 1892.2356 397.88069 -151.45136 43 3960 0 2661.2216 -22816.804 0 -22816.804 59514.709 5535.2937 1877.6767 570.69446 1886.8662 386.54064 -155.70209 44 3960 0 2645.6637 -22816.82 0 -22816.82 59514.709 5531.3407 1848.2825 557.36783 1882.768 401.19965 -165.862 45 3960 0 2617.6133 -22816.84 0 -22816.84 59514.709 5521.0338 1791.3489 540.45699 1874.4507 407.39495 -188.3673 46 3960 0 2604.2025 -22816.882 0 -22816.882 59514.709 5510.3961 1758.5436 543.66786 1872.1588 386.1453 -200.07039 47 3960 0 2595.6551 -22816.909 0 -22816.909 59514.709 5523.0173 1725.0583 538.88982 1876.2536 385.41593 -218.55468 48 3960 0 2595.5781 -22816.926 0 -22816.926 59514.709 5525.4434 1720.7024 540.58836 1882.274 391.15215 -227.51188 49 3960 0 2591.5285 -22816.941 0 -22816.941 59514.709 5516.9771 1715.2649 542.34358 1882.3263 379.80977 -231.27266 50 3960 0 2576.628 -22816.965 0 -22816.965 59514.709 5511.3137 1686.4709 532.09948 1886.2426 374.68043 -270.85569 51 3960 0 2589.4124 -22816.988 0 -22816.988 59514.709 5520.5363 1687.9287 559.77199 1908.5065 350.09264 -332.6662 52 3960 0 2601.2352 -22817.012 0 -22817.012 59514.709 5528.9067 1699.3922 575.4067 1915.4907 343.42927 -340.46791 53 3960 0 2608.7628 -22817.031 0 -22817.031 59514.709 5546.6965 1698.7755 580.81632 1918.6028 349.7574 -354.56753 54 3960 0 2627.0431 -22817.048 0 -22817.048 59514.709 5563.136 1711.9817 606.01166 1922.4096 334.25656 -375.68701 55 3960 0 2663.6801 -22817.112 0 -22817.112 59514.709 5611.6234 1727.7235 651.69327 1933.5813 328.62316 -464.54465 56 3960 0 2650.1006 -22817.155 0 -22817.155 59514.709 5615.2804 1700.6187 634.4027 1937.3985 350.66042 -495.24937 57 3960 0 2640.5162 -22817.197 0 -22817.197 59514.709 5606.011 1688.0432 627.49439 1950.0776 351.96708 -521.70039 58 3960 0 2638.8857 -22817.218 0 -22817.218 59514.709 5597.2912 1690.1141 629.25187 1959.8259 346.79768 -526.53604 59 3960 0 2595.5865 -22817.285 0 -22817.285 59514.709 5572.2184 1643.3209 571.22032 2028.6177 395.02885 -627.69171 60 3960 0 2590.2649 -22817.349 0 -22817.349 59514.709 5565.8149 1646.9225 558.0573 2091.4758 416.30952 -708.13732 61 3960 0 2597.4381 -22817.482 0 -22817.482 59514.709 5550.924 1663.1047 578.28546 2111.112 391.04538 -725.38434 62 3960 0 2573.9698 -22817.627 0 -22817.627 59514.709 5508.4277 1649.1772 564.30447 2117.0444 387.32015 -758.06839 63 3960 0 2596.7047 -22817.699 0 -22817.699 59514.709 5512.2458 1683.1375 594.73078 2126.0784 349.15326 -784.79346 64 3960 0 2614.1551 -22817.759 0 -22817.759 59514.709 5526.9428 1704.6509 610.87145 2120.5837 321.82726 -811.80614 65 3960 0 2600.6413 -22817.78 0 -22817.78 59514.709 5514.5738 1688.8303 598.5199 2120.4005 334.48931 -818.67569 66 3960 0 2599.7648 -22817.801 0 -22817.801 59514.709 5514.9548 1684.9718 599.36785 2116.7594 334.74237 -819.78588 67 3960 0 2604.7626 -22817.812 0 -22817.812 59514.709 5523.2713 1687.2303 603.78617 2114.7508 330.99626 -817.70767 68 3960 0 2602.9471 -22817.828 0 -22817.828 59514.709 5520.8843 1682.6949 605.26207 2112.6225 334.00373 -815.92588 69 3960 0 2612.6872 -22817.851 0 -22817.851 59514.709 5529.5763 1689.2304 619.25501 2106.7752 322.33228 -818.86263 70 3960 0 2613.7074 -22817.881 0 -22817.881 59514.709 5535.6916 1682.4778 622.95274 2097.0624 322.35435 -829.95031 71 3960 0 2609.664 -22817.888 0 -22817.888 59514.709 5530.4132 1677.6464 620.93235 2098.3064 321.1517 -827.46365 72 3960 0 2612.3948 -22817.894 0 -22817.894 59514.709 5536.9766 1676.5853 623.6225 2099.3093 314.28266 -831.59055 73 3960 0 2610.3488 -22817.9 0 -22817.9 59514.709 5541.8354 1668.7938 620.41722 2098.9235 311.5248 -839.68135 74 3960 0 2608.2143 -22817.905 0 -22817.905 59514.709 5535.8042 1668.4 620.43871 2104.72 314.7807 -842.51444 75 3960 0 2609.4082 -22817.912 0 -22817.912 59514.709 5533.1726 1670.9622 624.08975 2107.7828 316.60153 -838.51118 76 3960 0 2610.5226 -22817.913 0 -22817.913 59514.709 5537.8942 1668.9497 624.72393 2106.2595 315.3236 -838.77672 77 3960 0 2611.6805 -22817.915 0 -22817.915 59514.709 5536.8238 1671.6901 626.52765 2107.1287 315.7634 -834.67348 78 3960 0 2607.5588 -22817.919 0 -22817.919 59514.709 5536.1435 1664.1762 622.35667 2101.4673 317.56338 -836.33492 79 3960 0 2608.0773 -22817.925 0 -22817.925 59514.709 5538.2499 1661.1673 624.81464 2098.4458 318.38057 -833.99377 80 3960 0 2607.2195 -22817.929 0 -22817.929 59514.709 5535.8046 1660.6341 625.21979 2101.8189 321.6721 -831.80851 81 3960 0 2608.712 -22817.932 0 -22817.932 59514.709 5540.777 1658.9369 626.42199 2102.8488 320.5111 -835.90438 82 3960 0 2606.4265 -22817.934 0 -22817.934 59514.709 5538.2656 1657.3147 623.69928 2106.1159 318.62117 -839.24705 83 3960 0 2607.2608 -22817.936 0 -22817.936 59514.709 5540.1674 1658.5189 623.09618 2106.3866 318.44549 -839.65215 84 3960 0 2606.0408 -22817.937 0 -22817.937 59514.709 5540.202 1655.6909 622.22948 2105.1743 314.89881 -841.25986 85 3960 0 2605.3962 -22817.938 0 -22817.938 59514.709 5538.8593 1654.6464 622.68289 2104.8473 314.39227 -841.97568 86 3960 0 2606.4043 -22817.939 0 -22817.939 59514.709 5540.309 1655.0765 623.8273 2104.7625 316.40735 -840.32843 87 3960 0 2605.7866 -22817.939 0 -22817.939 59514.709 5538.8893 1654.1284 624.3421 2104.384 316.45341 -840.5594 88 3960 0 2603.7537 -22817.942 0 -22817.942 59514.709 5540.2019 1648.585 622.47418 2102.6721 318.1088 -843.19458 89 3960 0 2599.7661 -22817.946 0 -22817.946 59514.709 5538.5178 1640.1241 620.65626 2099.7819 317.5416 -845.99359 90 3960 0 2600.953 -22817.949 0 -22817.949 59514.709 5536.8808 1641.6434 624.33473 2099.9154 316.59873 -844.68659 91 3960 0 2602.2202 -22817.951 0 -22817.951 59514.709 5539.7443 1641.4799 625.43645 2100.0191 312.85703 -846.48147 92 3960 0 2600.8793 -22817.953 0 -22817.953 59514.709 5540.4713 1639.4862 622.6805 2100.283 313.41707 -848.43703 93 3960 0 2599.1817 -22817.953 0 -22817.953 59514.709 5538.4743 1638.0108 621.05988 2100.644 313.5809 -849.44222 94 3960 0 2599.463 -22817.953 0 -22817.953 59514.709 5537.8314 1638.6733 621.88441 2101.1062 313.10759 -849.20548 95 3960 0 2600.7091 -22817.954 0 -22817.954 59514.709 5540.5562 1639.1516 622.41963 2102.8403 312.98949 -849.50884 96 3960 0 2597.5307 -22817.955 0 -22817.955 59514.709 5537.514 1636.4944 618.58362 2104.9881 313.15824 -851.60099 97 3960 0 2596.521 -22817.956 0 -22817.956 59514.709 5537.6958 1634.7743 617.09269 2106.8838 312.37363 -854.10114 98 3960 0 2599.1426 -22817.957 0 -22817.957 59514.709 5541.4555 1636.6293 619.34307 2108.3059 313.46691 -853.88276 99 3960 0 2597.4884 -22817.958 0 -22817.958 59514.709 5539.4909 1635.0329 617.9414 2107.2865 313.65071 -852.0934 100 3960 0 2594.3066 -22817.96 0 -22817.96 59514.709 5538.8829 1628.2614 615.77545 2101.2125 314.7808 -850.24316 101 3960 0 2594.9396 -22817.961 0 -22817.961 59514.709 5538.7267 1629.1053 616.98697 2099.9074 316.9216 -849.73018 102 3960 0 2595.6377 -22817.962 0 -22817.962 59514.709 5538.5221 1630.7439 617.64709 2101.2865 315.65538 -850.44966 103 3960 0 2594.5361 -22817.962 0 -22817.962 59514.709 5538.7201 1628.4472 616.44102 2102.3247 313.62539 -853.04043 104 3960 0 2593.8255 -22817.963 0 -22817.963 59514.709 5538.5069 1627.4862 615.48336 2103.1 313.61379 -853.74077 105 3960 0 2594.4974 -22817.963 0 -22817.963 59514.709 5540.0822 1627.253 616.15711 2103.6664 312.14959 -854.93146 106 3960 0 2594.3631 -22817.964 0 -22817.964 59514.709 5538.9224 1627.215 616.9518 2104.6119 311.54006 -856.76206 107 3960 0 2593.2842 -22817.964 0 -22817.964 59514.709 5538.8239 1625.1487 615.87995 2104.1252 310.80249 -857.52535 108 3960 0 2591.0582 -22817.965 0 -22817.965 59514.709 5537.2483 1621.4655 614.46087 2102.3921 311.47164 -857.7458 109 3960 0 2590.7761 -22817.966 0 -22817.966 59514.709 5537.7572 1619.9732 614.59801 2101.1009 312.03004 -857.80445 110 3960 0 2590.7183 -22817.967 0 -22817.967 59514.709 5537.469 1619.6229 615.06303 2100.7896 312.04853 -858.09563 111 3960 0 2590.8265 -22817.968 0 -22817.968 59514.709 5538.1276 1618.8605 615.49133 2101.2803 311.44194 -858.84676 112 3960 0 2590.2558 -22817.968 0 -22817.968 59514.709 5537.8435 1618.4305 614.49341 2103.0127 311.71495 -861.0277 113 3960 0 2587.0519 -22817.969 0 -22817.969 59514.709 5537.3304 1613.3666 610.45859 2104.2177 308.89067 -865.53405 114 3960 0 2585.2519 -22817.97 0 -22817.97 59514.709 5537.6318 1610.066 608.05775 2107.0224 307.29463 -868.87728 115 3960 0 2587.2532 -22817.971 0 -22817.971 59514.709 5540.7492 1610.7479 610.26264 2108.0418 309.97878 -867.56357 116 3960 0 2586.1943 -22817.973 0 -22817.973 59514.709 5541.911 1606.6838 609.98798 2105.9273 311.62252 -867.06113 117 3960 0 2583.1563 -22817.974 0 -22817.974 59514.709 5537.0836 1604.8946 607.49057 2104.7032 310.93013 -868.00244 118 3960 0 2583.3696 -22817.974 0 -22817.974 59514.709 5538.0528 1604.4419 607.6142 2103.72 310.54791 -867.99558 119 3960 0 2583.2076 -22817.975 0 -22817.975 59514.709 5539.3672 1602.5648 607.6907 2102.6725 310.87903 -867.81783 120 3960 0 2582.2853 -22817.975 0 -22817.975 59514.709 5538.3148 1601.5805 606.96073 2102.3934 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3960 0 2622.8314 -22818.924 0 -22818.924 59514.709 5617.5696 1515.6262 735.29825 2315.3268 233.63965 -1566.5511 269 3960 0 2622.853 -22818.924 0 -22818.924 59514.709 5617.6291 1515.6417 735.28802 2315.3509 233.58158 -1566.5381 270 3960 0 2622.7964 -22818.924 0 -22818.924 59514.709 5617.5671 1515.5607 735.26131 2315.3287 233.56835 -1566.5067 271 3960 0 2622.8768 -22818.924 0 -22818.924 59514.709 5617.6256 1515.6721 735.33272 2315.3219 233.58379 -1566.5006 272 3960 0 2622.8121 -22818.924 0 -22818.924 59514.709 5617.589 1515.5566 735.29079 2315.2528 233.56204 -1566.4986 273 3960 0 2622.8075 -22818.924 0 -22818.924 59514.709 5617.5582 1515.5819 735.28229 2315.2592 233.60241 -1566.4918 274 3960 0 2622.813 -22818.924 0 -22818.924 59514.709 5617.6195 1515.5464 735.27318 2315.2128 233.56992 -1566.5239 275 3960 0 2622.9034 -22818.924 0 -22818.924 59514.709 5617.4723 1515.8205 735.41729 2315.3293 233.6926 -1566.4106 276 3960 0 2623.0502 -22818.924 0 -22818.924 59514.709 5617.5656 1516.0179 735.56706 2315.3002 233.68508 -1566.3907 277 3960 0 2623.1276 -22818.924 0 -22818.924 59514.709 5617.8994 1515.9232 735.56012 2315.0997 233.51944 -1566.5497 278 3960 0 2623.1276 -22818.924 0 -22818.924 59514.709 5617.819 1516.0291 735.53486 2315.1534 233.61308 -1566.6029 279 3960 0 2623.0807 -22818.924 0 -22818.924 59514.709 5617.7096 1516.0079 735.52452 2315.1798 233.64066 -1566.5578 280 3960 0 2623.1141 -22818.924 0 -22818.924 59514.709 5617.7802 1516.0011 735.56098 2315.1416 233.59645 -1566.5558 281 3960 0 2623.1652 -22818.924 0 -22818.924 59514.709 5617.7874 1516.0992 735.60902 2315.1741 233.62874 -1566.5513 282 3960 0 2623.0882 -22818.924 0 -22818.924 59514.709 5617.7364 1515.9762 735.55192 2315.1157 233.6176 -1566.5746 283 3960 0 2623.1123 -22818.924 0 -22818.924 59514.709 5617.7059 1516.0627 735.56822 2315.154 233.67282 -1566.5768 284 3960 0 2623.1067 -22818.924 0 -22818.924 59514.709 5617.715 1516.0366 735.56852 2315.1376 233.65591 -1566.5959 285 3960 0 2623.0925 -22818.924 0 -22818.924 59514.709 5617.735 1515.9751 735.56731 2315.109 233.61535 -1566.6041 286 3960 0 2623.1793 -22818.924 0 -22818.924 59514.709 5617.7748 1516.1088 735.65442 2315.1734 233.63807 -1566.5834 287 3960 0 2623.1789 -22818.924 0 -22818.924 59514.709 5617.8003 1516.0871 735.64936 2315.1645 233.62042 -1566.5931 288 3960 0 2623.1374 -22818.924 0 -22818.924 59514.709 5617.7715 1516.0342 735.60666 2315.153 233.61945 -1566.602 289 3960 0 2623.1525 -22818.924 0 -22818.924 59514.709 5617.7669 1516.0724 735.61811 2315.1688 233.63625 -1566.5924 290 3960 0 2623.1393 -22818.924 0 -22818.924 59514.709 5617.7725 1516.0319 735.6134 2315.1178 233.61827 -1566.5994 291 3960 0 2623.145 -22818.924 0 -22818.924 59514.709 5617.7966 1516.0157 735.62274 2315.0981 233.6111 -1566.6008 292 3960 0 2623.1765 -22818.924 0 -22818.924 59514.709 5617.8089 1516.0683 735.65246 2315.114 233.63262 -1566.5924 293 3960 0 2623.204 -22818.924 0 -22818.924 59514.709 5617.8429 1516.0926 735.6766 2315.12 233.62743 -1566.6054 294 3960 0 2623.22 -22818.924 0 -22818.924 59514.709 5617.8142 1516.1476 735.69816 2315.1617 233.6562 -1566.6047 295 3960 0 2623.2226 -22818.924 0 -22818.924 59514.709 5617.8229 1516.1456 735.69915 2315.1707 233.64333 -1566.6163 296 3960 0 2623.2073 -22818.924 0 -22818.924 59514.709 5617.8413 1516.1016 735.67911 2315.1409 233.61867 -1566.632 297 3960 0 2623.1888 -22818.924 0 -22818.924 59514.709 5617.8038 1516.0989 735.66375 2315.1466 233.6315 -1566.6301 298 3960 0 2623.1796 -22818.924 0 -22818.924 59514.709 5617.8032 1516.0793 735.65632 2315.1361 233.62256 -1566.6279 299 3960 0 2623.1942 -22818.924 0 -22818.924 59514.709 5617.8337 1516.0811 735.66787 2315.12 233.6138 -1566.6344 300 3960 0 2623.2183 -22818.924 0 -22818.924 59514.709 5617.8283 1516.1329 735.69356 2315.1406 233.63537 -1566.6293 301 3960 0 2623.1997 -22818.924 0 -22818.924 59514.709 5617.8111 1516.1031 735.68479 2315.133 233.62598 -1566.6287 302 3960 0 2623.2066 -22818.924 0 -22818.924 59514.709 5617.8087 1516.1213 735.68987 2315.1392 233.63744 -1566.6315 303 3960 0 2623.2474 -22818.924 0 -22818.924 59514.709 5617.8387 1516.1884 735.71518 2315.155 233.66128 -1566.6345 304 3960 0 2623.2427 -22818.924 0 -22818.924 59514.709 5617.8526 1516.1602 735.71515 2315.1306 233.64445 -1566.635 305 3960 0 2623.2282 -22818.924 0 -22818.924 59514.709 5617.8368 1516.1404 735.70744 2315.1264 233.63741 -1566.6306 306 3960 0 2623.2331 -22818.924 0 -22818.924 59514.709 5617.8397 1516.1525 735.70709 2315.1319 233.63924 -1566.633 307 3960 0 2623.2157 -22818.924 0 -22818.924 59514.709 5617.8255 1516.1267 735.69492 2315.1227 233.62964 -1566.6368 308 3960 0 2623.2109 -22818.924 0 -22818.924 59514.709 5617.8129 1516.1291 735.69067 2315.1247 233.62556 -1566.6375 309 3960 0 2623.2344 -22818.924 0 -22818.924 59514.709 5617.8282 1516.1699 735.7052 2315.1368 233.63469 -1566.6352 310 3960 0 2623.2386 -22818.924 0 -22818.924 59514.709 5617.8453 1516.1614 735.70917 2315.1239 233.63009 -1566.6382 311 3960 0 2623.2414 -22818.924 0 -22818.924 59514.709 5617.8468 1516.1623 735.71508 2315.1229 233.63283 -1566.6319 312 3960 0 2623.2375 -22818.924 0 -22818.924 59514.709 5617.8396 1516.1572 735.71563 2315.1188 233.63903 -1566.6301 313 3960 0 2623.236 -22818.924 0 -22818.924 59514.709 5617.8482 1516.1491 735.71059 2315.1123 233.63409 -1566.6386 314 3960 0 2623.2415 -22818.924 0 -22818.924 59514.709 5617.8418 1516.1663 735.71654 2315.1254 233.63922 -1566.6347 315 3960 0 2623.2456 -22818.924 0 -22818.924 59514.709 5617.8353 1516.1782 735.72316 2315.1322 233.64253 -1566.6354 316 3960 0 2623.2537 -22818.924 0 -22818.924 59514.709 5617.8578 1516.1772 735.72618 2315.1223 233.63445 -1566.6438 317 3960 0 2623.2654 -22818.924 0 -22818.924 59514.709 5617.8545 1516.2017 735.74018 2315.1315 233.64433 -1566.635 318 3960 0 2623.2589 -22818.924 0 -22818.924 59514.709 5617.8545 1516.1825 735.73968 2315.1153 233.63823 -1566.6333 319 3960 0 2623.2522 -22818.924 0 -22818.924 59514.709 5617.8776 1516.1536 735.72531 2315.0905 233.62114 -1566.6513 320 3960 0 2623.2574 -22818.924 0 -22818.924 59514.709 5617.8516 1516.1912 735.72937 2315.1153 233.64182 -1566.6499 321 3960 0 2623.2563 -22818.924 0 -22818.924 59514.709 5617.842 1516.1886 735.73816 2315.1139 233.63936 -1566.6449 322 3960 0 2623.2831 -22818.924 0 -22818.924 59514.709 5617.8737 1516.2168 735.75887 2315.1138 233.63988 -1566.649 323 3960 0 2623.2943 -22818.924 0 -22818.924 59514.709 5617.8727 1516.2404 735.76988 2315.1214 233.65108 -1566.6493 324 3960 0 2623.2744 -22818.924 0 -22818.924 59514.709 5617.8613 1516.2027 735.75921 2315.1038 233.63747 -1566.648 325 3960 0 2623.2886 -22818.924 0 -22818.924 59514.709 5617.8904 1516.2203 735.75509 2315.0972 233.64068 -1566.6608 326 3960 0 2623.2903 -22818.924 0 -22818.924 59514.709 5617.8919 1516.2271 735.75206 2315.0892 233.64175 -1566.6733 327 3960 0 2623.2884 -22818.924 0 -22818.924 59514.709 5617.8732 1516.2191 735.7728 2315.0788 233.62585 -1566.6666 328 3960 0 2623.3653 -22818.924 0 -22818.924 59514.709 5617.9276 1516.3357 735.83251 2315.1027 233.65232 -1566.6699 329 3960 0 2623.3631 -22818.924 0 -22818.924 59514.709 5617.9285 1516.3252 735.83554 2315.0924 233.64595 -1566.6769 330 3960 0 2623.3564 -22818.924 0 -22818.924 59514.709 5617.9065 1516.3256 735.83691 2315.0947 233.65191 -1566.6691 331 3960 0 2623.3601 -22818.924 0 -22818.924 59514.709 5617.9125 1516.3334 735.83439 2315.0904 233.65942 -1566.6742 332 3960 0 2623.3473 -22818.924 0 -22818.924 59514.709 5617.9143 1516.3046 735.82281 2315.0756 233.64874 -1566.6806 333 3960 0 2623.35 -22818.924 0 -22818.924 59514.709 5617.9063 1516.3133 735.83039 2315.0805 233.65324 -1566.6734 334 3960 0 2623.3747 -22818.924 0 -22818.924 59514.709 5617.931 1516.3404 735.85249 2315.081 233.65313 -1566.675 335 3960 0 2623.3745 -22818.924 0 -22818.924 59514.709 5617.9385 1516.3324 735.8525 2315.0751 233.6443 -1566.6903 336 3960 0 2623.3723 -22818.924 0 -22818.924 59514.709 5617.9162 1516.3452 735.85547 2315.0882 233.65553 -1566.6847 337 3960 0 2623.3733 -22818.924 0 -22818.924 59514.709 5617.9256 1516.3411 735.8531 2315.0833 233.65352 -1566.6867 338 3960 0 2623.3712 -22818.924 0 -22818.924 59514.709 5617.9295 1516.3353 735.8487 2315.0754 233.65704 -1566.6974 339 3960 0 2623.3848 -22818.924 0 -22818.924 59514.709 5617.9276 1516.3594 735.86732 2315.0785 233.66862 -1566.6847 340 3960 0 2623.3902 -22818.924 0 -22818.924 59514.709 5617.9401 1516.3578 735.87266 2315.0702 233.66026 -1566.6796 341 3960 0 2623.3875 -22818.924 0 -22818.924 59514.709 5617.937 1516.3594 735.86618 2315.0714 233.65764 -1566.689 342 3960 0 2623.3875 -22818.924 0 -22818.924 59514.709 5617.9334 1516.3623 735.86671 2315.0732 233.65485 -1566.689 343 3960 0 2623.3875 -22818.924 0 -22818.924 59514.709 5617.9334 1516.3623 735.86671 2315.0732 233.65485 -1566.689 Loop time of 51.3541 on 2 procs for 343 steps with 3960 atoms 99.9% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22813.1501512955 -22818.9243315015 -22818.9243315015 Force two-norm initial, final = 8.1277448 0.00040868394 Force max component initial, final = 0.94614449 5.049937e-05 Final line search alpha, max atom move = 0.0625 3.1562106e-06 Iterations, force evaluations = 343 1607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.239 | 50.702 | 51.166 | 6.5 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1219 | 0.58342 | 1.0449 | 60.4 | 1.14 Output | 0.016165 | 0.019796 | 0.023428 | 2.6 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04848 | | | 0.09 Nlocal: 1980 ave 1980 max 1980 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 2951 ave 2952 max 2950 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: 83214 ave 83232 max 83196 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 166428 Ave neighs/atom = 42.027273 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 = 19 29 7 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 : 343 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) = 4.862 | 4.862 | 4.862 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 343 3960 0 2623.3875 -22818.924 0 -22818.924 59514.709 5617.9334 1516.3623 735.86671 2315.0732 233.65485 -1566.689 344 3960 0 2220.5616 -22818.961 0 -22818.961 59523.047 5128.2493 1151.806 381.62956 2312.4109 222.45033 -1399.6054 345 3960 0 1847.368 -22818.993 0 -22818.993 59530.778 4663.563 818.76139 59.779507 2310.0911 207.8621 -1237.5442 346 3960 0 1506.2228 -22819.022 0 -22819.022 59537.852 4225.8372 519.80342 -226.97226 2308.1011 190.45899 -1081.3061 347 3960 0 1199.4549 -22819.048 0 -22819.048 59544.217 3816.9582 257.40494 -475.99835 2306.4079 170.89767 -931.86217 348 3960 0 929.11245 -22819.07 0 -22819.07 59549.827 3438.5779 33.726348 -684.96693 2304.9491 149.9178 -790.3568 349 3960 0 696.69763 -22819.091 0 -22819.091 59554.651 3091.8982 -149.67198 -852.1333 2303.6217 128.3242 -658.08653 350 3960 0 502.8428 -22819.11 0 -22819.11 59558.672 2777.4082 -292.18106 -976.69873 2302.2697 106.95162 -536.44053 351 3960 0 346.97229 -22819.127 0 -22819.127 59561.9 2494.6132 -394.50901 -1059.1874 2300.6704 86.609737 -426.79047 352 3960 0 227.03854 -22819.143 0 -22819.143 59564.378 2241.826 -458.96572 -1101.7447 2298.5241 68.012679 -330.32812 353 3960 0 139.45055 -22819.159 0 -22819.159 59566.177 2016.1179 -489.53925 -1108.227 2295.446 51.705722 -247.87035 354 3960 0 79.293548 -22819.173 0 -22819.173 59567.401 1813.5091 -491.65734 -1083.9711 2290.9648 38.009729 -179.67715 355 3960 0 40.849736 -22819.188 0 -22819.188 59568.168 1629.4044 -471.62486 -1035.2303 2284.5224 27.002781 -125.34264 356 3960 0 18.299853 -22819.201 0 -22819.201 59568.6 1459.1755 -435.86823 -968.40775 2275.4692 18.546114 -83.804312 357 3960 0 6.4470337 -22819.215 0 -22819.215 59568.805 1299.3917 -390.40391 -889.64666 2263.0975 12.369259 -53.598751 358 3960 0 1.5379712 -22819.227 0 -22819.227 59568.865 1162.1797 -345.12338 -812.4424 2248.22 8.4983591 -34.800252 359 3960 0 -0.45700822 -22819.237 0 -22819.237 59568.866 1041.816 -303.16186 -740.02512 2230.9969 6.045326 -23.018447 360 3960 0 -1.2410457 -22819.247 0 -22819.247 59568.843 935.10048 -265.44524 -673.37838 2211.6142 4.466913 -15.56041 361 3960 0 -1.5309082 -22819.255 0 -22819.255 59568.811 839.99243 -232.01477 -612.57038 2190.2609 3.4301989 -10.772871 362 3960 0 -1.6256734 -22819.263 0 -22819.263 59568.776 755.02008 -202.58181 -557.31529 2167.1179 2.7308364 -7.6402511 363 3960 0 -1.648145 -22819.271 0 -22819.271 59568.74 679.02046 -176.75695 -507.20794 2142.3539 2.2432518 -5.5385321 364 3960 0 -1.6472208 -22819.278 0 -22819.278 59568.704 611.02027 -154.14188 -461.82005 2116.1236 1.890197 -4.0842453 365 3960 0 -1.6411766 -22819.285 0 -22819.285 59568.669 550.17795 -134.36353 -420.73795 2088.5679 1.6240837 -3.0416767 366 3960 0 -1.6358767 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-0.98687989 0.85647163 -0.88724172 -0.64147972 0.79719457 0.21736026 1564 3960 0 -1.0779024 -22819.443 0 -22819.443 59567.692 -1.2942304 -0.83830968 -1.101167 -0.96067963 1.473232 0.3505205 1565 3960 0 -0.48295746 -22819.443 0 -22819.443 59567.68 -0.11540998 -1.3457508 0.012288416 -1.2572862 -0.81979786 -0.67209003 1566 3960 0 1.06575 -22819.443 0 -22819.443 59567.647 1.9475138 -0.83525631 2.0849924 -1.5735123 -1.1674461 -0.40709366 1567 3960 0 0.77761873 -22819.443 0 -22819.443 59567.653 1.6499556 -1.1698111 1.8527117 -1.6489649 0.068560497 0.2490329 1568 3960 0 -2.090917 -22819.443 0 -22819.443 59567.713 -1.9508792 -2.5542967 -1.7675751 -1.4838154 -0.071278704 -0.34549381 1569 3960 0 -1.2937526 -22819.443 0 -22819.443 59567.697 -1.7701508 -0.49161382 -1.6194931 -1.2899717 0.062376578 -0.373369 1570 3960 0 -0.067847951 -22819.443 0 -22819.443 59567.671 -0.45581265 0.57428882 -0.32202003 -1.2549773 0.033441099 -0.12773022 1571 3960 0 0.49958863 -22819.443 0 -22819.443 59567.66 0.70892045 0.0079490261 0.7818964 -0.97047407 -0.20127003 0.5527933 1572 3960 0 -0.2080075 -22819.443 0 -22819.443 59567.674 0.32026747 -1.3493078 0.40501782 -0.66259843 0.1010222 0.33037856 1573 3960 0 0.13961798 -22819.443 0 -22819.443 59567.667 0.44352668 -0.53055104 0.5058783 -0.48208397 -0.40246394 -0.55051029 1574 3960 0 0.27378498 -22819.443 0 -22819.443 59567.665 0.28409906 0.18506388 0.35219201 -0.31942783 0.04112039 -0.61076685 1575 3960 0 -0.2331908 -22819.443 0 -22819.443 59567.675 -0.26508001 -0.20471124 -0.22978114 -0.30133595 0.20105767 0.23671393 1576 3960 0 -0.2331908 -22819.443 0 -22819.443 59567.675 -0.26508001 -0.20471124 -0.22978114 -0.30133595 0.20105767 0.23671393 Loop time of 255.887 on 2 procs for 1233 steps with 3960 atoms 99.7% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22818.9243315015 -22819.4430252538 -22819.4430252538 Force two-norm initial, final = 283.406 0.05304748 Force max component initial, final = 208.68467 0.033632052 Final line search alpha, max atom move = 2.7535669e-06 9.2608105e-08 Iterations, force evaluations = 1233 8004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 248.34 | 251.56 | 254.78 | 20.3 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27162 | 3.4743 | 6.677 | 171.8 | 1.36 Output | 0.056436 | 0.076561 | 0.096685 | 7.3 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.774 | | | 0.30 Nlocal: 1980 ave 1980 max 1980 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 2959 ave 2960 max 2958 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: 83196 ave 83196 max 83196 min Histogram: 2 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166392 Ave neighs/atom = 42.018182 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:05:07