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 (86.430934 129.00581 27.715581) with tilt (0 -0.44528892 0) 1 by 2 by 1 MPI processor grid reading atoms ... 20520 atoms reading velocities ... 20520 velocities read_data CPU = 0.072 seconds Changing box ... triclinic box = (0 0 0) to (86.430934 129.00581 27.715581) with tilt (0 -0.44528892 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_102190350384_005#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, bins = 22 32 7 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) = 14 | 14 | 14 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 20520 0 2314.2077 -118355.02 0 -118355.02 309031.29 2830.2967 1847.9109 2264.4156 586.89214 62.573225 88.788375 1 20520 0 2290.7474 -118355.44 0 -118355.44 309031.29 2810.6048 1829.569 2232.0684 583.77635 62.72166 89.129626 2 20520 0 2272.4133 -118355.8 0 -118355.8 309031.29 2785.8604 1811.6497 2219.7298 570.72538 62.902777 89.249748 3 20520 0 2254.5784 -118356 0 -118356 309031.29 2768.7069 1794.5122 2200.5162 567.62432 61.955172 88.260736 4 20520 0 2242.2958 -118356.17 0 -118356.17 309031.29 2756.6413 1778.1709 2192.0752 569.86247 59.829452 85.651697 5 20520 0 2234.4432 -118356.32 0 -118356.32 309031.29 2750.499 1767.424 2185.4066 572.52092 57.44198 83.049385 6 20520 0 2231.578 -118356.49 0 -118356.49 309031.29 2751.4421 1762.5477 2180.7441 575.9336 55.238459 81.049686 7 20520 0 2232.1637 -118356.74 0 -118356.74 309031.29 2763.1608 1760.5888 2172.7416 586.29615 51.257868 77.758798 8 20520 0 2234.6123 -118356.93 0 -118356.93 309031.29 2778.9088 1760.0501 2164.878 602.67577 48.444719 76.061954 9 20520 0 2230.6763 -118357.06 0 -118357.06 309031.29 2777.2639 1754.0027 2160.7624 607.87718 49.06678 77.14948 10 20520 0 2226.1427 -118357.18 0 -118357.18 309031.29 2775.7156 1748.0404 2154.6722 612.12543 50.276557 79.158591 11 20520 0 2228.7659 -118357.25 0 -118357.25 309031.29 2779.878 1750.1759 2156.2439 613.06945 51.97542 81.716421 12 20520 0 2228.5095 -118357.31 0 -118357.31 309031.29 2784.4448 1749.6192 2151.4646 617.71497 54.660785 85.852239 13 20520 0 2224.6099 -118357.4 0 -118357.4 309031.29 2783.5664 1743.9685 2146.2948 623.49807 55.882109 87.672301 14 20520 0 2224.3913 -118357.44 0 -118357.44 309031.29 2784.6912 1741.8045 2146.6783 627.20258 56.411549 88.559348 15 20520 0 2223.9176 -118357.53 0 -118357.53 309031.29 2793.3586 1737.1103 2141.2837 641.38377 58.423302 92.140734 16 20520 0 2226.5164 -118357.76 0 -118357.76 309031.29 2818.0603 1727.6846 2133.8043 677.10876 63.712388 100.93882 17 20520 0 2223.8246 -118357.92 0 -118357.92 309031.29 2828.1598 1719.7717 2123.5424 695.73989 66.160681 104.61371 18 20520 0 2222.9695 -118358.02 0 -118358.02 309031.29 2834.9042 1716.5605 2117.4437 704.86834 66.824714 106.06854 19 20520 0 2222.493 -118358.09 0 -118358.09 309031.29 2839.7414 1713.5526 2114.1848 711.7245 67.11826 106.85742 20 20520 0 2222.3306 -118358.13 0 -118358.13 309031.29 2843.616 1711.1042 2112.2715 717.10955 67.009285 106.99149 21 20520 0 2222.3987 -118358.17 0 -118358.17 309031.29 2848.425 1709.4713 2109.2996 723.32748 66.617703 106.84419 22 20520 0 2223.1208 -118358.22 0 -118358.22 309031.29 2850.6857 1708.9057 2109.7709 725.83193 66.122977 106.29868 23 20520 0 2223.5036 -118358.24 0 -118358.24 309031.29 2851.6978 1708.7966 2110.0165 726.71415 65.993221 106.21588 24 20520 0 2223.6111 -118358.26 0 -118358.26 309031.29 2853.6745 1708.5951 2108.5637 728.70696 65.885479 106.25765 25 20520 0 2226.3341 -118358.32 0 -118358.32 309031.29 2866.7857 1707.1874 2105.0291 742.10519 64.820713 105.55377 26 20520 0 2234.5384 -118358.39 0 -118358.39 309031.29 2896.9225 1704.9835 2101.7092 774.045 63.863142 105.87433 27 20520 0 2236.768 -118358.51 0 -118358.51 309031.29 2911.5629 1700.2694 2098.4717 793.50146 64.626539 107.55683 28 20520 0 2236.7452 -118358.59 0 -118358.59 309031.29 2914.502 1697.806 2097.9276 798.15684 65.181611 108.20981 29 20520 0 2236.61 -118358.65 0 -118358.65 309031.29 2916.0566 1696.3838 2097.3896 800.26549 65.76676 108.93351 30 20520 0 2236.41 -118358.67 0 -118358.67 309031.29 2917.0068 1695.3274 2096.8958 801.48462 66.143489 109.42519 31 20520 0 2235.5959 -118358.69 0 -118358.69 309031.29 2917.9232 1693.2368 2095.6276 803.28579 66.822268 110.28239 32 20520 0 2234.6311 -118358.71 0 -118358.71 309031.29 2919.5741 1690.0674 2094.2517 806.30824 67.738925 111.4652 33 20520 0 2234.651 -118358.72 0 -118358.72 309031.29 2919.8564 1689.6316 2094.465 807.03154 67.748716 111.44516 34 20520 0 2234.4267 -118358.73 0 -118358.73 309031.29 2920.257 1688.3862 2094.6369 808.54218 67.817568 111.45249 35 20520 0 2233.7721 -118358.73 0 -118358.73 309031.29 2920.8806 1686.3878 2094.048 810.84235 67.947746 111.5602 36 20520 0 2233.7956 -118358.74 0 -118358.74 309031.29 2921.661 1686.1131 2093.6128 811.46358 68.069317 111.77442 37 20520 0 2233.8915 -118358.75 0 -118358.75 309031.29 2923.2497 1685.4638 2092.9611 812.52029 68.377472 112.23535 38 20520 0 2233.379 -118358.76 0 -118358.76 309031.29 2924.9975 1683.6864 2091.4531 814.53363 68.725047 112.76201 39 20520 0 2232.9413 -118358.77 0 -118358.77 309031.29 2925.5684 1682.4286 2090.8269 816.06529 68.783888 112.86168 40 20520 0 2232.8268 -118358.78 0 -118358.78 309031.29 2926.0032 1681.5938 2090.8834 817.19637 68.800241 112.87389 41 20520 0 2233.2026 -118358.79 0 -118358.79 309031.29 2927.1836 1681.0263 2091.3978 818.54835 68.79031 112.88367 42 20520 0 2233.313 -118358.8 0 -118358.8 309031.29 2929.3325 1680.1265 2090.4799 820.93039 68.815401 112.94074 43 20520 0 2234.0172 -118358.82 0 -118358.82 309031.29 2935.1751 1677.2822 2089.5942 827.03061 68.854501 113.14658 44 20520 0 2235.6 -118358.87 0 -118358.87 309031.29 2947.1182 1670.8177 2088.8641 839.68867 69.080145 113.73852 45 20520 0 2240.0515 -118359.01 0 -118359.01 309031.29 2987.7159 1651.5833 2080.8552 883.64905 70.133006 116.02974 46 20520 0 2240.5999 -118359.08 0 -118359.08 309031.29 2998.4912 1646.7562 2076.5523 896.45235 70.72824 116.76312 47 20520 0 2242.5977 -118359.13 0 -118359.13 309031.29 3007.0074 1644.2932 2076.4923 904.97093 70.98857 117.02303 48 20520 0 2242.9835 -118359.15 0 -118359.15 309031.29 3007.3892 1644.1712 2077.3901 905.04786 70.944551 116.97433 49 20520 0 2243.2798 -118359.16 0 -118359.16 309031.29 3008.1324 1644.2277 2077.4793 904.83384 70.88141 116.82383 50 20520 0 2243.8386 -118359.16 0 -118359.16 309031.29 3009.088 1644.5153 2077.9125 904.26718 70.880872 116.58766 51 20520 0 2244.3543 -118359.16 0 -118359.16 309031.29 3010.0173 1644.783 2078.2626 903.80032 70.874305 116.41952 52 20520 0 2244.7841 -118359.17 0 -118359.17 309031.29 3011.4595 1644.7526 2078.1402 903.64952 70.797762 116.30183 53 20520 0 2245.5227 -118359.17 0 -118359.17 309031.29 3013.8121 1644.324 2078.4318 903.04635 70.733928 116.05707 54 20520 0 2245.7645 -118359.17 0 -118359.17 309031.29 3015.3932 1643.9295 2077.9708 903.00661 70.695656 115.95176 55 20520 0 2245.9988 -118359.18 0 -118359.18 309031.29 3015.8844 1644.0507 2078.0613 903.16828 70.700247 115.957 56 20520 0 2246.3078 -118359.18 0 -118359.18 309031.29 3016.2111 1644.0923 2078.6201 903.21315 70.695685 115.9969 57 20520 0 2246.1732 -118359.18 0 -118359.18 309031.29 3016.3927 1643.8404 2078.2866 903.51944 70.733332 116.07442 58 20520 0 2246.0732 -118359.18 0 -118359.18 309031.29 3016.5869 1643.471 2078.1619 903.80927 70.787375 116.17103 59 20520 0 2245.4412 -118359.19 0 -118359.19 309031.29 3018.0019 1641.42 2076.9017 905.67423 71.080451 116.70719 60 20520 0 2245.1407 -118359.19 0 -118359.19 309031.29 3019.9927 1639.304 2076.1255 907.93647 71.437439 117.33892 61 20520 0 2245.2399 -118359.2 0 -118359.2 309031.29 3020.915 1638.7344 2076.0705 908.74447 71.543945 117.51711 62 20520 0 2245.1896 -118359.2 0 -118359.2 309031.29 3021.479 1638.5079 2075.582 909.1083 71.530341 117.4993 63 20520 0 2245.4069 -118359.2 0 -118359.2 309031.29 3021.9396 1638.5092 2075.772 909.09364 71.472673 117.44799 64 20520 0 2245.5678 -118359.21 0 -118359.21 309031.29 3022.5443 1638.442 2075.7171 909.1291 71.440512 117.36106 65 20520 0 2245.9217 -118359.21 0 -118359.21 309031.29 3023.6094 1638.2818 2075.8739 909.13176 71.39648 117.20519 66 20520 0 2246.6215 -118359.21 0 -118359.21 309031.29 3025.6887 1637.9726 2076.2031 909.33131 71.32287 116.92237 67 20520 0 2246.8621 -118359.21 0 -118359.21 309031.29 3026.7602 1637.6763 2076.1498 909.57396 71.295815 116.80213 68 20520 0 2247.0297 -118359.22 0 -118359.22 309031.29 3028.8948 1636.656 2075.5383 910.24012 71.230939 116.69547 69 20520 0 2247.331 -118359.22 0 -118359.22 309031.29 3031.5561 1635.4491 2074.9877 911.13515 71.176754 116.64421 70 20520 0 2247.8934 -118359.23 0 -118359.23 309031.29 3034.6535 1634.2206 2074.8062 912.35098 71.198755 116.73674 71 20520 0 2248.0088 -118359.23 0 -118359.23 309031.29 3037.0358 1632.8263 2074.1642 913.35623 71.154988 116.82373 72 20520 0 2248.0481 -118359.24 0 -118359.24 309031.29 3037.8617 1632.1745 2074.1082 913.88873 71.097277 116.82546 73 20520 0 2247.9979 -118359.24 0 -118359.24 309031.29 3037.9822 1631.8642 2074.1475 914.18891 71.084062 116.82379 74 20520 0 2247.6958 -118359.24 0 -118359.24 309031.29 3037.7636 1631.5178 2073.8059 914.42743 71.049387 116.8638 75 20520 0 2247.3732 -118359.24 0 -118359.24 309031.29 3037.5782 1631.0232 2073.5182 914.79638 71.033802 116.92848 76 20520 0 2247.347 -118359.25 0 -118359.25 309031.29 3037.619 1630.8498 2073.5721 914.96616 71.029646 116.98076 77 20520 0 2247.2147 -118359.25 0 -118359.25 309031.29 3037.6154 1630.6409 2073.3879 915.1043 71.026946 117.02359 78 20520 0 2247.0149 -118359.25 0 -118359.25 309031.29 3037.6167 1630.3375 2073.0906 915.29706 71.021781 117.05654 79 20520 0 2246.1624 -118359.25 0 -118359.25 309031.29 3037.8143 1628.7938 2071.879 916.48872 71.045058 117.30844 80 20520 0 2245.7538 -118359.25 0 -118359.25 309031.29 3038.6153 1627.3418 2071.3045 917.87763 70.943006 117.6095 81 20520 0 2245.4255 -118359.25 0 -118359.25 309031.29 3039.152 1626.3973 2070.7272 918.66571 70.856741 117.74121 82 20520 0 2245.246 -118359.26 0 -118359.26 309031.29 3039.2594 1625.9419 2070.5369 918.72443 70.825039 117.69897 83 20520 0 2245.3584 -118359.26 0 -118359.26 309031.29 3039.8148 1625.669 2070.5913 918.76179 70.722791 117.66061 84 20520 0 2245.7009 -118359.26 0 -118359.26 309031.29 3040.3574 1625.7688 2070.9764 918.7081 70.647523 117.64246 85 20520 0 2246.0604 -118359.26 0 -118359.26 309031.29 3041.3975 1625.6877 2071.0959 918.63163 70.561542 117.50503 86 20520 0 2246.4098 -118359.26 0 -118359.26 309031.29 3042.7387 1625.5955 2070.895 918.53665 70.441182 117.38257 87 20520 0 2246.6178 -118359.26 0 -118359.26 309031.29 3043.1754 1625.7294 2070.9486 918.41319 70.395444 117.36838 88 20520 0 2246.7338 -118359.26 0 -118359.26 309031.29 3043.2459 1625.8101 2071.1453 918.34559 70.385887 117.35573 89 20520 0 2246.6959 -118359.26 0 -118359.26 309031.29 3043.2798 1625.7297 2071.0781 918.36553 70.354272 117.36555 90 20520 0 2246.7705 -118359.27 0 -118359.27 309031.29 3043.393 1625.6878 2071.2306 918.37534 70.326155 117.36003 91 20520 0 2246.8545 -118359.27 0 -118359.27 309031.29 3043.6304 1625.6381 2071.2952 918.45347 70.305959 117.34964 92 20520 0 2246.8782 -118359.27 0 -118359.27 309031.29 3044.1916 1625.3441 2071.0989 918.70641 70.219546 117.33825 93 20520 0 2246.7852 -118359.27 0 -118359.27 309031.29 3044.4259 1625.1212 2070.8086 918.86411 70.16467 117.35065 94 20520 0 2246.8345 -118359.27 0 -118359.27 309031.29 3044.5315 1625.125 2070.8471 918.88486 70.153551 117.35224 95 20520 0 2246.8948 -118359.27 0 -118359.27 309031.29 3044.6233 1625.1267 2070.9344 918.85299 70.127388 117.35319 96 20520 0 2246.885 -118359.27 0 -118359.27 309031.29 3044.787 1624.9942 2070.8738 918.95213 70.101256 117.36249 97 20520 0 2246.8396 -118359.27 0 -118359.27 309031.29 3045.4709 1624.2732 2070.7748 919.32302 69.941141 117.36036 98 20520 0 2246.8651 -118359.27 0 -118359.27 309031.29 3046.9698 1623.1933 2070.4321 920.08191 69.668704 117.35481 99 20520 0 2247.0254 -118359.27 0 -118359.27 309031.29 3048.3106 1622.6478 2070.1177 920.68962 69.452941 117.36461 100 20520 0 2247.1835 -118359.28 0 -118359.28 309031.29 3049.0889 1622.3873 2070.0744 920.96464 69.303307 117.34536 101 20520 0 2246.9659 -118359.28 0 -118359.28 309031.29 3049.2221 1622.1404 2069.5353 921.14222 69.270981 117.34702 102 20520 0 2246.968 -118359.28 0 -118359.28 309031.29 3049.3046 1622.1014 2069.498 921.17001 69.258289 117.35446 103 20520 0 2246.9558 -118359.28 0 -118359.28 309031.29 3049.408 1622.0543 2069.405 921.21129 69.230345 117.36854 104 20520 0 2246.9343 -118359.28 0 -118359.28 309031.29 3049.4887 1621.974 2069.3402 921.24267 69.210692 117.38111 105 20520 0 2246.8511 -118359.28 0 -118359.28 309031.29 3049.8088 1621.6623 2069.0823 921.38361 69.125613 117.45855 106 20520 0 2246.7935 -118359.28 0 -118359.28 309031.29 3050.336 1621.2323 2068.8121 921.58099 68.977018 117.57873 107 20520 0 2246.7984 -118359.28 0 -118359.28 309031.29 3051.6264 1620.2597 2068.5091 921.98652 68.598841 117.82185 108 20520 0 2246.9159 -118359.28 0 -118359.28 309031.29 3053.6147 1619.092 2068.0409 922.62912 68.080685 118.14696 109 20520 0 2247.0191 -118359.29 0 -118359.29 309031.29 3054.6298 1618.5285 2067.8991 923.00193 67.828188 118.26964 110 20520 0 2247.1156 -118359.29 0 -118359.29 309031.29 3055.8307 1617.7947 2067.7213 923.43266 67.546925 118.30555 111 20520 0 2247.1948 -118359.29 0 -118359.29 309031.29 3057.4901 1616.8686 2067.2259 924.0469 67.181565 118.32663 112 20520 0 2247.2276 -118359.29 0 -118359.29 309031.29 3057.5923 1616.8692 2067.2214 924.0843 67.169954 118.32311 113 20520 0 2247.2915 -118359.29 0 -118359.29 309031.29 3057.7671 1616.8407 2067.2667 924.10889 67.12022 118.29928 114 20520 0 2247.2283 -118359.29 0 -118359.29 309031.29 3057.777 1616.7888 2067.1191 924.13835 67.107228 118.28067 115 20520 0 2247.1418 -118359.29 0 -118359.29 309031.29 3057.7315 1616.7265 2066.9675 924.16275 67.100182 118.25394 116 20520 0 2247.1624 -118359.29 0 -118359.29 309031.29 3057.7778 1616.7315 2066.9779 924.19253 67.075229 118.20532 117 20520 0 2247.1929 -118359.3 0 -118359.3 309031.29 3057.926 1616.762 2066.8907 924.31945 66.96712 118.07477 118 20520 0 2247.1794 -118359.3 0 -118359.3 309031.29 3058.0124 1616.7136 2066.8124 924.43331 66.887089 117.98456 119 20520 0 2247.1794 -118359.3 0 -118359.3 309031.29 3058.0222 1616.7107 2066.8052 924.44711 66.879934 117.97688 120 20520 0 2247.1805 -118359.3 0 -118359.3 309031.29 3058.0228 1616.7142 2066.8044 924.45847 66.87344 117.97535 121 20520 0 2247.1834 -118359.3 0 -118359.3 309031.29 3058.0247 1616.6963 2066.8293 924.47187 66.848451 117.98074 122 20520 0 2247.1128 -118359.3 0 -118359.3 309031.29 3058.0198 1616.6097 2066.709 924.55512 66.792453 117.99167 123 20520 0 2247.0865 -118359.3 0 -118359.3 309031.29 3058.0823 1616.4946 2066.6826 924.66593 66.689235 118.00632 124 20520 0 2247.075 -118359.3 0 -118359.3 309031.29 3058.1261 1616.4382 2066.6609 924.72322 66.62964 118.01622 125 20520 0 2247.0598 -118359.3 0 -118359.3 309031.29 3058.1516 1616.4316 2066.5963 924.73061 66.617011 118.01903 126 20520 0 2247.0662 -118359.3 0 -118359.3 309031.29 3058.2115 1616.4156 2066.5717 924.73127 66.585846 118.02026 127 20520 0 2247.0672 -118359.3 0 -118359.3 309031.29 3058.2182 1616.4089 2066.5745 924.73155 66.580215 118.01903 128 20520 0 2247.0667 -118359.3 0 -118359.3 309031.29 3058.2186 1616.4067 2066.5747 924.732 66.579123 118.0188 129 20520 0 2247.0665 -118359.3 0 -118359.3 309031.29 3058.2189 1616.4058 2066.5747 924.7322 66.57857 118.01871 130 20520 0 2247.0664 -118359.3 0 -118359.3 309031.29 3058.2191 1616.4053 2066.5747 924.73229 66.578292 118.01866 131 20520 0 2247.0664 -118359.3 0 -118359.3 309031.29 3058.2192 1616.4052 2066.5747 924.73231 66.578222 118.01865 132 20520 0 2247.0664 -118359.3 0 -118359.3 309031.29 3058.2192 1616.4052 2066.5747 924.73232 66.578205 118.01865 133 20520 0 2247.0664 -118359.3 0 -118359.3 309031.29 3058.2192 1616.4052 2066.5747 924.73232 66.578205 118.01865 Loop time of 12.2905 on 2 procs for 133 steps with 20520 atoms 98.9% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -118355.021895111 -118359.296081383 -118359.296081383 Force two-norm initial, final = 2.7672325 0.024777515 Force max component initial, final = 0.25158448 0.00039344907 Final line search alpha, max atom move = 1.5258789e-05 6.0035563e-09 Iterations, force evaluations = 133 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.698 | 11.754 | 11.809 | 1.6 | 95.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39631 | 0.45179 | 0.50727 | 8.3 | 3.68 Output | 0.015522 | 0.01651 | 0.017498 | 0.8 | 0.13 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06849 | | | 0.56 Nlocal: 10260 ave 10260 max 10260 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 14128.5 ave 14129 max 14128 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: 1.44306e+06 ave 1.44308e+06 max 1.44304e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 2886120 Ave neighs/atom = 140.64912 Neighbor list builds = 0 Dangerous builds = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, bins = 22 32 7 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 : 133 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) = 14.25 | 14.25 | 14.25 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 133 20520 0 2247.0664 -118359.3 0 -118359.3 309031.29 3058.2192 1616.4052 2066.5747 924.73232 66.578205 118.01865 134 20520 0 1625.5538 -118359.39 0 -118359.39 309099.41 2401.2734 1027.2236 1448.1645 919.75875 34.701427 85.623576 135 20520 0 1051.955 -118359.45 0 -118359.45 309162.18 1784.5491 492.11172 879.2042 913.86083 12.2944 57.48219 136 20520 0 551.90251 -118359.48 0 -118359.48 309216.85 1229.9307 39.957343 385.81951 906.38151 -0.25747524 33.936514 137 20520 0 171.24417 -118359.51 0 -118359.51 309258.47 776.49927 -277.72822 14.961453 895.91423 -3.4133775 15.574337 138 20520 0 -15.750198 -118359.53 0 -118359.53 309278.92 487.61608 -377.83511 -157.03156 879.34607 -0.30648961 3.4006821 139 20520 0 6.6719457 -118359.55 0 -118359.55 309276.42 400.09202 -263.33522 -116.74097 856.26482 0.059657062 -0.58030794 140 20520 0 -3.2362646 -118359.57 0 -118359.57 309277.47 303.9385 -202.81563 -110.83166 830.4255 0.504256 -0.29922139 141 20520 0 1.6611045 -118359.58 0 -118359.58 309276.91 241.36939 -144.35132 -92.034757 802.56314 -0.17409044 -0.39890092 142 20520 0 -0.95709104 -118359.6 0 -118359.6 309277.18 186.1552 -106.48083 -82.545643 773.01818 0.61011282 0.096264578 143 20520 0 0.57677389 -118359.61 0 -118359.61 309276.99 146.90964 -74.655208 -70.524109 742.13039 -0.58104938 -0.32583758 144 20520 0 -0.46778361 -118359.62 0 -118359.62 309277.08 114.39129 -53.301444 -62.4932 710.10472 1.1490993 0.53469781 145 20520 0 0.28766444 -118359.63 0 -118359.63 309276.98 91.086125 -36.176152 -54.046979 677.24833 -1.7500347 -0.70928582 146 20520 0 -0.35304666 -118359.64 0 -118359.64 309277.03 72.045806 -25.065763 -48.039182 643.67359 3.3316718 1.6046288 147 20520 0 0.25190755 -118359.64 0 -118359.64 309276.94 58.881545 -16.147554 -41.978268 609.59843 -6.4282622 -2.754237 148 20520 0 -0.39339396 -118359.65 0 -118359.65 309276.99 47.496335 -11.044988 -37.63153 575.01477 13.729699 6.346789 149 20520 0 0.35483118 -118359.66 0 -118359.66 309276.89 40.857133 -6.4181815 -33.374458 540.23715 -31.686585 -14.123978 150 20520 0 -0.31972543 -118359.66 0 -118359.66 309276.95 32.862091 -4.3406359 -29.480631 504.98698 57.166048 25.902557 151 20520 0 -0.25960049 -118359.67 0 -118359.67 309276.93 28.44363 -2.1727753 -27.049656 469.91703 -15.188226 -6.6651347 152 20520 0 0.27453577 -118359.67 0 -118359.67 309276.85 24.946237 -0.75670103 -23.365928 434.39708 24.795704 11.302165 153 20520 0 -0.31067217 -118359.68 0 -118359.68 309276.91 22.619928 -0.95236882 -22.599576 398.99902 -59.177191 -26.4772 154 20520 0 -0.31428002 -118359.68 0 -118359.68 309276.9 19.340655 -0.66148368 -19.622012 363.27968 6.8223124 3.2090477 155 20520 0 0.67233965 -118359.69 0 -118359.69 309276.78 18.70164 0.34380456 -17.028426 327.64994 -21.188709 -9.4241579 156 20520 0 -1.3326643 -118359.69 0 -118359.69 309277 13.579763 -1.6111805 -15.966575 291.77133 79.783142 35.928954 157 20520 0 -1.8502621 -118359.69 0 -118359.69 309277.06 11.417483 -2.0872236 -14.881046 256.13172 59.128651 26.683189 158 20520 0 -0.44402866 -118359.69 0 -118359.69 309276.9 13.343531 -0.68474223 -13.990875 250.68261 -9.3229001 -4.0240185 159 20520 0 2.6546429 -118359.7 0 -118359.7 309276.56 14.35816 2.4589688 -8.8532004 214.96799 2.3018531 0.94123703 160 20520 0 -12.868028 -118359.7 0 -118359.7 309278.27 -2.8264319 -13.025838 -22.751814 179.30794 -17.899079 -7.469537 161 20520 0 18.782502 -118359.7 0 -118359.7 309274.8 26.936609 18.689542 10.721356 161.37381 49.695434 22.070716 162 20520 0 26.235165 -118359.7 0 -118359.7 309273.99 33.823436 26.159036 18.723021 152.45022 54.77233 24.072667 163 20520 0 16.052395 -118359.7 0 -118359.7 309275.1 23.935224 15.956104 8.2658572 149.57125 20.594963 8.8762013 164 20520 0 16.019293 -118359.7 0 -118359.7 309275.1 23.902506 15.922959 8.2324137 149.56259 20.531086 8.8481826 165 20520 0 16.002775 -118359.7 0 -118359.7 309275.11 23.886179 15.906419 8.2157264 149.55826 20.499245 8.8342163 166 20520 0 15.994524 -118359.7 0 -118359.7 309275.11 23.878024 15.898158 8.2073914 149.5561 20.483349 8.8272439 167 20520 0 15.994009 -118359.7 0 -118359.7 309275.11 23.877514 15.897642 8.2068707 149.55596 20.482356 8.8268085 168 20520 0 15.994009 -118359.7 0 -118359.7 309275.11 23.877514 15.897642 8.2068707 149.55596 20.482356 8.8268085 Loop time of 2.89254 on 2 procs for 35 steps with 20520 atoms 98.2% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -118359.296081383 -118359.699993574 -118359.699993574 Force two-norm initial, final = 791.79326 27.826662 Force max component initial, final = 589.87596 19.344916 Final line search alpha, max atom move = 9.8596894e-12 1.9073486e-10 Iterations, force evaluations = 35 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.636 | 2.6531 | 2.6703 | 1.1 | 91.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10154 | 0.1187 | 0.13586 | 5.0 | 4.10 Output | 0.0036789 | 0.0039196 | 0.0041604 | 0.4 | 0.14 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1168 | | | 4.04 Nlocal: 10260 ave 10260 max 10260 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14158 max 14116 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: 1.44164e+06 ave 1.44186e+06 max 1.44142e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 2883280 Ave neighs/atom = 140.51072 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:16