LAMMPS (23 Jun 2022) 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 (242.28447 365.11813 76.496625) with tilt (0 -0.25204233 0) 2 by 2 by 1 MPI processor grid reading atoms ... 417960 atoms reading velocities ... 417960 velocities read_data CPU = 1.222 seconds Changing box ... triclinic box = (0 0 0) to (242.28447 365.11813 76.496625) with tilt (0 -0.25204233 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_706622909913_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 65 98 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 86.37 | 87.05 | 87.55 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 417960 0 2530.7591 -3718754 0 -3718754 6767079.1 3532.9863 1921.1798 2138.1111 -0.17843771 -0.1302189 1260.898 1 417960 0 2498.2013 -3718763.4 0 -3718763.4 6767079.1 3474.7101 1916.4787 2103.4152 -0.1594452 -0.13734932 1217.2586 2 417960 0 2494.5429 -3718772.7 0 -3718772.7 6767079.1 3419.0708 1987.197 2077.361 0.1129271 -0.24578292 1149.3351 3 417960 0 2492.0161 -3718781.3 0 -3718781.3 6767079.1 3420.0773 1977.2786 2078.6924 -0.36914236 -0.58551014 1155.3927 4 417960 0 2464.0115 -3718785.8 0 -3718785.8 6767079.1 3368.8486 1966.2565 2056.9295 -1.5098216 -0.43812629 1127.4344 5 417960 0 2430.5348 -3718792 0 -3718792 6767079.1 3301.8573 1965.2033 2024.544 -1.8917748 1.0333688 1082.3207 6 417960 0 2395.1094 -3718797.6 0 -3718797.6 6767079.1 3223.202 1976.68 1985.4461 -2.5414663 1.9283572 1023.2793 7 417960 0 2368.6882 -3718801.8 0 -3718801.8 6767079.1 3149.8576 2003.1501 1953.057 -3.5327964 2.8883296 965.05397 8 417960 0 2350.0956 -3718806 0 -3718806 6767079.1 3106.7532 2008.8201 1934.7136 -2.7791938 1.6924448 934.95602 9 417960 0 2342.9908 -3718808 0 -3718808 6767079.1 3093.5371 2006.2288 1929.2065 -2.417703 0.54903028 927.42518 10 417960 0 2336.5708 -3718809.1 0 -3718809.1 6767079.1 3083.9077 2001.2969 1924.5077 -2.6721629 0.26318443 922.36044 11 417960 0 2335.6172 -3718811.4 0 -3718811.4 6767079.1 3081.7073 2000.0366 1925.1078 -3.473151 -0.165767 921.72888 12 417960 0 2326.8746 -3718813.1 0 -3718813.1 6767079.1 3061.6221 2002.9746 1916.0272 -3.2256978 -0.20621272 907.73169 13 417960 0 2315.4505 -3718815.4 0 -3718815.4 6767079.1 3030.1223 2014.5861 1901.6432 -3.2884564 -0.63187962 883.59985 14 417960 0 2297.474 -3718818.1 0 -3718818.1 6767079.1 2988.0468 2021.3172 1883.058 -3.6384837 -0.9691346 854.42477 15 417960 0 2276.2456 -3718820.7 0 -3718820.7 6767079.1 2950.1269 2012.8193 1865.7906 -3.3824272 -1.5975817 832.12042 16 417960 0 2263.8505 -3718822.7 0 -3718822.7 6767079.1 2921.89 2014.8442 1854.8174 -4.4341501 -2.2933591 813.33784 17 417960 0 2254.4353 -3718824.6 0 -3718824.6 6767079.1 2896.6787 2023.0347 1843.5924 -5.5059008 -2.6028391 794.07962 18 417960 0 2236.9496 -3718827.3 0 -3718827.3 6767079.1 2842.7451 2049.9622 1818.1415 -5.6201905 -2.7825284 749.62802 19 417960 0 2232.886 -3718828.7 0 -3718828.7 6767079.1 2807.4854 2084.3527 1806.8199 -5.5481491 -3.2226532 715.51477 20 417960 0 2206.7439 -3718831.4 0 -3718831.4 6767079.1 2773.5242 2058.4598 1788.2476 -4.7695678 -3.834526 700.79955 21 417960 0 2197.5947 -3718832.4 0 -3718832.4 6767079.1 2762.8758 2047.0799 1782.8284 -5.0051253 -3.6021046 697.72082 22 417960 0 2195.9676 -3718833 0 -3718833 6767079.1 2763.2063 2041.6719 1783.0247 -5.386149 -3.3694071 699.98947 23 417960 0 2197.143 -3718833.6 0 -3718833.6 6767079.1 2769.6825 2036.1944 1785.552 -6.014198 -3.3830374 706.74271 24 417960 0 2206.9021 -3718834.7 0 -3718834.7 6767079.1 2795.1408 2028.589 1796.9763 -6.5659609 -3.5591746 726.77732 25 417960 0 2238.1371 -3718836.6 0 -3718836.6 6767079.1 2864.4561 2020.557 1829.3983 -5.96117 -4.3778143 777.80049 26 417960 0 2296.1361 -3718838.1 0 -3718838.1 6767079.1 2987.5407 2012.5772 1888.2906 -4.5035882 -4.6261595 864.00645 27 417960 0 2307.709 -3718838.5 0 -3718838.5 6767079.1 3013.527 2009.2932 1900.3069 -4.2327152 -4.6787657 882.47415 28 417960 0 2301.8875 -3718840.5 0 -3718840.5 6767079.1 3004.7476 2004.3645 1896.5503 -4.4393219 -3.8781509 878.41826 29 417960 0 2297.0807 -3718841.8 0 -3718841.8 6767079.1 2995.6504 2002.9713 1892.6204 -4.6549625 -2.8274775 872.77303 30 417960 0 2290.7708 -3718842.6 0 -3718842.6 6767079.1 2984.2876 2001.4441 1886.5807 -4.2344256 -3.3867007 865.29739 31 417960 0 2280.5696 -3718843.9 0 -3718843.9 6767079.1 2960.3718 2005.4311 1875.9059 -4.392351 -2.8304718 847.83985 32 417960 0 2273.2461 -3718845 0 -3718845 6767079.1 2945.5755 2005.2173 1868.9456 -4.6431433 -2.4257797 837.73949 33 417960 0 2266.2892 -3718845.6 0 -3718845.6 6767079.1 2930.3811 2006.3712 1862.1153 -5.0942226 -1.4384234 827.15115 34 417960 0 2255.4318 -3718846.4 0 -3718846.4 6767079.1 2904.0546 2011.9097 1850.3311 -6.0172632 -0.50660961 807.63518 35 417960 0 2244.9397 -3718847.5 0 -3718847.5 6767079.1 2883.2314 2011.2961 1840.2916 -4.8796785 -2.3666552 792.98897 36 417960 0 2240.3613 -3718847.9 0 -3718847.9 6767079.1 2874.465 2010.6629 1835.9558 -4.2778586 -3.334516 787.1901 37 417960 0 2238.3822 -3718848.3 0 -3718848.3 6767079.1 2869.5172 2012.0362 1833.5933 -4.219858 -3.519836 783.65166 38 417960 0 2235.3786 -3718848.7 0 -3718848.7 6767079.1 2863.7902 2011.7386 1830.607 -4.5724916 -2.6905016 779.96805 39 417960 0 2229.7634 -3718849.3 0 -3718849.3 6767079.1 2856.2332 2007.2478 1825.8092 -4.9067308 -1.8489998 775.71335 40 417960 0 2223.4256 -3718850 0 -3718850 6767079.1 2847.5874 2002.0095 1820.6801 -4.95252 -1.4880364 771.21981 41 417960 0 2218.6446 -3718850.8 0 -3718850.8 6767079.1 2837.8114 2001.8218 1816.3004 -4.318315 -2.4704798 765.29752 42 417960 0 2213.2784 -3718851.9 0 -3718851.9 6767079.1 2821.4471 2007.252 1811.136 -3.2080888 -5.0088816 754.77537 43 417960 0 2199.3636 -3718853.7 0 -3718853.7 6767079.1 2801.7169 1996.7393 1799.6347 -3.2945007 -3.9176072 744.2557 44 417960 0 2184.8706 -3718855.2 0 -3718855.2 6767079.1 2783.2075 1985.0118 1786.3926 -4.317145 -2.0808724 733.60984 45 417960 0 2180.2847 -3718856.4 0 -3718856.4 6767079.1 2771.7911 1987.4219 1781.641 -4.2890787 -2.4077877 725.86667 46 417960 0 2174.3967 -3718858.3 0 -3718858.3 6767079.1 2757.3918 1989.4903 1776.308 -3.2048847 -1.4594963 716.96783 47 417960 0 2161.909 -3718859.7 0 -3718859.7 6767079.1 2739.3966 1981.2792 1765.0511 -2.5682702 -1.2653424 705.83057 48 417960 0 2159.6846 -3718860.4 0 -3718860.4 6767079.1 2735.3482 1980.9729 1762.7326 -2.7528668 -1.0186318 703.18907 49 417960 0 2158.8893 -3718860.9 0 -3718860.9 6767079.1 2731.9007 1982.8799 1761.8874 -3.1095393 -0.95513845 701.05595 50 417960 0 2159.3014 -3718861.3 0 -3718861.3 6767079.1 2729.4002 1986.3067 1762.1973 -3.4638834 -2.4913491 699.85756 51 417960 0 2160.5395 -3718861.4 0 -3718861.4 6767079.1 2730.7535 1987.6812 1763.184 -3.7019719 -4.635355 701.32128 52 417960 0 2156.2517 -3718861.9 0 -3718861.9 6767079.1 2729.5757 1979.066 1760.1134 -3.6134748 -3.9641846 701.65087 53 417960 0 2153.9663 -3718862.2 0 -3718862.2 6767079.1 2727.9666 1975.3225 1758.6097 -3.3355214 -3.4368201 701.1597 54 417960 0 2154.7913 -3718862.3 0 -3718862.3 6767079.1 2728.0816 1977.1312 1759.1612 -3.246978 -3.0850225 700.90664 55 417960 0 2155.6761 -3718862.4 0 -3718862.4 6767079.1 2728.7857 1978.2617 1759.981 -3.3136068 -2.4275656 701.20856 56 417960 0 2157.3122 -3718862.6 0 -3718862.6 6767079.1 2733.3547 1977.1022 1761.4796 -3.537018 -0.65241063 704.05386 57 417960 0 2160.7542 -3718862.8 0 -3718862.8 6767079.1 2741.0893 1976.4745 1764.6987 -3.8674818 0.85121138 709.11414 58 417960 0 2161.2708 -3718863 0 -3718863 6767079.1 2743.4149 1974.8437 1765.5538 -3.7926287 0.45574114 711.12818 59 417960 0 2159.9316 -3718863.5 0 -3718863.5 6767079.1 2743.7827 1970.9295 1765.0825 -2.7357276 -2.5491913 713.0805 60 417960 0 2162.4803 -3718863.7 0 -3718863.7 6767079.1 2746.4751 1973.2974 1767.6683 -2.5156276 -4.334242 715.55105 61 417960 0 2160.9528 -3718864 0 -3718864 6767079.1 2748.2142 1967.801 1766.8431 -2.7981084 -5.0729041 717.6842 62 417960 0 2160.0177 -3718864.4 0 -3718864.4 6767079.1 2748.7509 1965.1269 1766.1755 -3.3397011 -3.8048284 718.07522 63 417960 0 2161.3564 -3718864.6 0 -3718864.6 6767079.1 2749.1642 1967.8305 1767.0746 -3.5490243 -2.3841557 717.76266 64 417960 0 2161.7796 -3718864.8 0 -3718864.8 6767079.1 2749.4258 1968.5459 1767.3672 -3.6519051 -1.6206525 717.74129 65 417960 0 2162.3656 -3718865.2 0 -3718865.2 6767079.1 2753.4079 1965.8188 1767.87 -3.7148075 -0.15529998 720.41988 66 417960 0 2165.4256 -3718865.7 0 -3718865.7 6767079.1 2763.7632 1961.3274 1771.1863 -3.5020094 0.12143453 728.19678 67 417960 0 2169.5458 -3718866.9 0 -3718866.9 6767079.1 2774.4128 1958.6212 1775.6033 -3.2779437 0.21180059 736.6923 68 417960 0 2169.2361 -3718869.5 0 -3718869.5 6767079.1 2775.5434 1956.4692 1775.6957 -3.887274 -2.585758 738.89432 69 417960 0 2172.1235 -3718872.7 0 -3718872.7 6767079.1 2790.2914 1946.3391 1779.7399 -3.0952012 -7.3521352 751.73158 70 417960 0 2158.6451 -3718875 0 -3718875 6767079.1 2788.0343 1916.807 1771.094 -2.9186178 -3.3899802 755.40595 71 417960 0 2164.9007 -3718876.6 0 -3718876.6 6767079.1 2803.3332 1914.7943 1776.5744 -2.8904365 -5.7316412 766.08013 72 417960 0 2158.3343 -3718878.7 0 -3718878.7 6767079.1 2796.7729 1906.4249 1771.8051 -3.7348521 -3.5716073 763.43691 73 417960 0 2153.6444 -3718879.8 0 -3718879.8 6767079.1 2789.1713 1903.9919 1767.7699 -4.7684653 -0.13556957 759.07662 74 417960 0 2155.2665 -3718880.3 0 -3718880.3 6767079.1 2788.7833 1908.6963 1768.3198 -5.2172333 1.135534 757.41429 75 417960 0 2154.129 -3718880.7 0 -3718880.7 6767079.1 2785.6409 1909.8197 1766.9263 -5.3196647 -0.58087874 754.80773 76 417960 0 2148.7097 -3718881.1 0 -3718881.1 6767079.1 2780.5201 1903.0599 1762.5492 -4.5773112 -1.3527975 752.89019 77 417960 0 2146.3024 -3718881.2 0 -3718881.2 6767079.1 2776.6736 1901.7976 1760.436 -3.827447 -2.416144 750.48389 78 417960 0 2145.4382 -3718881.3 0 -3718881.3 6767079.1 2773.6757 1903.2517 1759.3872 -3.424581 -3.3279175 748.29942 79 417960 0 2144.3876 -3718881.5 0 -3718881.5 6767079.1 2771.4805 1903.221 1758.4611 -3.635345 -3.036133 746.89646 80 417960 0 2143.7006 -3718881.5 0 -3718881.5 6767079.1 2769.8541 1903.5531 1757.6947 -3.8861737 -2.6115041 745.56258 81 417960 0 2142.6784 -3718881.7 0 -3718881.7 6767079.1 2766.6625 1904.9867 1756.3862 -4.2095486 -2.0727623 742.84591 82 417960 0 2135.6214 -3718882 0 -3718882 6767079.1 2754.9345 1902.3366 1749.5932 -4.1363494 -1.1396457 734.7379 83 417960 0 2128.0053 -3718882.5 0 -3718882.5 6767079.1 2740.0604 1901.8907 1742.0648 -3.9064646 -1.2567209 724.34599 84 417960 0 2119.662 -3718882.9 0 -3718882.9 6767079.1 2721.8874 1903.758 1733.3405 -3.4501647 -1.5079089 711.25333 85 417960 0 2116.431 -3718883.2 0 -3718883.2 6767079.1 2716.3145 1902.3323 1730.6461 -3.4794847 -1.3927587 707.77892 86 417960 0 2114.0881 -3718883.3 0 -3718883.3 6767079.1 2712.8302 1900.618 1728.816 -3.5616292 -1.7815398 705.77794 87 417960 0 2113.2308 -3718883.4 0 -3718883.4 6767079.1 2711.3861 1900.1535 1728.1529 -3.4378194 -2.0914382 704.88288 88 417960 0 2112.48 -3718883.5 0 -3718883.5 6767079.1 2711.1084 1898.696 1727.6357 -3.0288052 -2.462393 705.19236 89 417960 0 2112.8459 -3718883.7 0 -3718883.7 6767079.1 2712.7323 1897.7426 1728.0629 -2.7733887 -2.917376 706.55642 90 417960 0 2112.9659 -3718883.9 0 -3718883.9 6767079.1 2716.1713 1893.8852 1728.8414 -3.0047056 -2.1320644 709.65089 91 417960 0 2114.2122 -3718884.3 0 -3718884.3 6767079.1 2721.0462 1890.6695 1730.9209 -3.3473986 -1.6508046 713.87842 92 417960 0 2113.2029 -3718884.5 0 -3718884.5 6767079.1 2719.7767 1889.5935 1730.2384 -3.2683415 -1.8477111 713.37865 93 417960 0 2112.5048 -3718884.6 0 -3718884.6 6767079.1 2718.1837 1889.6307 1729.7 -3.0017541 -2.1608141 712.49902 94 417960 0 2112.0409 -3718884.7 0 -3718884.7 6767079.1 2717.2121 1889.6708 1729.2397 -2.9416348 -2.4791132 711.81871 95 417960 0 2111.2118 -3718884.8 0 -3718884.8 6767079.1 2716.4854 1888.7977 1728.3523 -3.1902175 -2.0924522 711.08678 96 417960 0 2110.9573 -3718884.9 0 -3718884.9 6767079.1 2714.9677 1890.2031 1727.7013 -3.4447143 -1.9572725 709.34249 97 417960 0 2110.9716 -3718885 0 -3718885 6767079.1 2713.4551 1892.3239 1727.1358 -3.1853542 -1.8981637 707.66255 98 417960 0 2111.6683 -3718885.2 0 -3718885.2 6767079.1 2712.3972 1895.6631 1726.9445 -2.9175533 -2.0245039 705.74113 99 417960 0 2110.4108 -3718885.4 0 -3718885.4 6767079.1 2713.3554 1891.6016 1726.2755 -3.1774514 -1.6809474 706.07119 100 417960 0 2108.1667 -3718885.7 0 -3718885.7 6767079.1 2713.4106 1886.1849 1724.9044 -3.7576819 -1.3675681 706.48674 101 417960 0 2106.7631 -3718886.1 0 -3718886.1 6767079.1 2709.4338 1886.9439 1723.9116 -3.3533914 -2.1384412 704.69674 102 417960 0 2107.6076 -3718886.4 0 -3718886.4 6767079.1 2710.691 1886.5774 1725.5544 -2.8377942 -2.8250294 706.6605 103 417960 0 2103.9745 -3718886.9 0 -3718886.9 6767079.1 2711.4313 1877.101 1723.3912 -2.942086 -2.5409774 708.48949 104 417960 0 2102.8808 -3718887.1 0 -3718887.1 6767079.1 2710.7669 1875.6157 1722.2597 -3.0690023 -2.305385 708.16816 105 417960 0 2104.0091 -3718887.2 0 -3718887.2 6767079.1 2711.4631 1877.7289 1722.8354 -3.2748502 -2.1716696 708.18582 106 417960 0 2105.9007 -3718887.3 0 -3718887.3 6767079.1 2713.7939 1879.6955 1724.2127 -3.5570753 -1.8201378 709.45088 107 417960 0 2104.3964 -3718887.4 0 -3718887.4 6767079.1 2713.5756 1876.2193 1723.3943 -3.3082955 -1.772778 710.06712 108 417960 0 2103.2338 -3718887.5 0 -3718887.5 6767079.1 2713.7963 1872.897 1723.0082 -3.028858 -1.9237983 710.99251 109 417960 0 2103.4851 -3718887.6 0 -3718887.6 6767079.1 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1983.5593 -3718922.8 0 -3718922.8 6767079.1 2679.1506 1630.019 1641.5083 -2.5218741 -1.8407616 705.09138 254 417960 0 1983.4052 -3718922.8 0 -3718922.8 6767079.1 2679.1415 1629.7484 1641.3256 -2.5408265 -1.7967086 705.07146 255 417960 0 1983.3612 -3718922.8 0 -3718922.8 6767079.1 2679.1667 1629.7398 1641.1773 -2.5488012 -1.6799669 705.01852 256 417960 0 1983.7449 -3718922.8 0 -3718922.8 6767079.1 2679.7488 1630.4352 1641.0507 -2.5945635 -1.5441905 705.02663 257 417960 0 1983.8629 -3718922.8 0 -3718922.8 6767079.1 2679.8868 1630.5638 1641.1381 -2.6307483 -1.5104182 705.06517 258 417960 0 1983.0948 -3718922.9 0 -3718922.9 6767079.1 2679.5552 1628.8103 1640.9191 -2.6189599 -1.7565879 705.2378 259 417960 0 1982.224 -3718923 0 -3718923 6767079.1 2679.6926 1626.3366 1640.6428 -2.3140529 -2.1847385 705.6636 260 417960 0 1981.1623 -3718923.2 0 -3718923.2 6767079.1 2679.1085 1624.4151 1639.9633 -2.0524914 -2.3242403 705.31758 261 417960 0 1980.7756 -3718923.4 0 -3718923.4 6767079.1 2679.1226 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-3718945.5 0 -3718945.5 6767079.1 2705.9604 1359.4144 1565.4451 -3.8370783 -2.5646343 708.32782 1282 417960 0 1876.9186 -3718945.5 0 -3718945.5 6767079.1 2705.9605 1359.3736 1565.4216 -3.8462672 -2.5753832 708.30424 1283 417960 0 1876.9133 -3718945.5 0 -3718945.5 6767079.1 2705.9675 1359.36 1565.4122 -3.8495785 -2.5783017 708.29594 1284 417960 0 1876.9152 -3718945.5 0 -3718945.5 6767079.1 2705.9749 1359.3589 1565.4118 -3.8517718 -2.5775039 708.29832 1285 417960 0 1876.9255 -3718945.5 0 -3718945.5 6767079.1 2705.9941 1359.364 1565.4184 -3.8568348 -2.5663309 708.30581 1286 417960 0 1876.9269 -3718945.5 0 -3718945.5 6767079.1 2706.0036 1359.3546 1565.4224 -3.8643795 -2.5523654 708.31221 1287 417960 0 1876.9228 -3718945.5 0 -3718945.5 6767079.1 2706.0111 1359.3348 1565.4225 -3.8702097 -2.5499104 708.32024 1288 417960 0 1876.9229 -3718945.5 0 -3718945.5 6767079.1 2706.0342 1359.3044 1565.4301 -3.8712392 -2.5586411 708.33685 1289 417960 0 1876.9308 -3718945.5 0 -3718945.5 6767079.1 2706.0803 1359.2702 1565.442 -3.8710263 -2.5893288 708.36396 1290 417960 0 1876.9403 -3718945.5 0 -3718945.5 6767079.1 2706.1111 1359.2611 1565.4486 -3.8746013 -2.6113728 708.37845 1291 417960 0 1876.9455 -3718945.5 0 -3718945.5 6767079.1 2706.1103 1359.276 1565.45 -3.8786853 -2.6062708 708.37402 1292 417960 0 1876.9459 -3718945.5 0 -3718945.5 6767079.1 2706.1056 1359.2833 1565.4487 -3.8820581 -2.5980678 708.37075 1293 417960 0 1876.9468 -3718945.5 0 -3718945.5 6767079.1 2706.0991 1359.2922 1565.4491 -3.8862066 -2.578814 708.36679 1294 417960 0 1876.9445 -3718945.5 0 -3718945.5 6767079.1 2706.0919 1359.2933 1565.4482 -3.8904534 -2.5553095 708.36434 1295 417960 0 1876.9424 -3718945.5 0 -3718945.5 6767079.1 2706.0897 1359.2896 1565.4478 -3.8906517 -2.5467586 708.36322 1296 417960 0 1876.9421 -3718945.5 0 -3718945.5 6767079.1 2706.0946 1359.2861 1565.4454 -3.8865357 -2.5745628 708.36198 1297 417960 0 1876.9423 -3718945.5 0 -3718945.5 6767079.1 2706.0961 1359.2858 1565.445 -3.8855689 -2.5819931 708.36161 1298 417960 0 1876.9429 -3718945.5 0 -3718945.5 6767079.1 2706.0965 1359.2867 1565.4453 -3.8854639 -2.5831585 708.36141 1299 417960 0 1876.9436 -3718945.5 0 -3718945.5 6767079.1 2706.098 1359.2876 1565.4452 -3.8844766 -2.5898524 708.36113 1300 417960 0 1876.9462 -3718945.5 0 -3718945.5 6767079.1 2706.1035 1359.2895 1565.4455 -3.881707 -2.6082722 708.36095 1301 417960 0 1876.9486 -3718945.5 0 -3718945.5 6767079.1 2706.1096 1359.288 1565.4482 -3.882241 -2.6116078 708.36353 1302 417960 0 1876.9502 -3718945.5 0 -3718945.5 6767079.1 2706.1197 1359.2794 1565.4514 -3.8886215 -2.6030082 708.37146 1303 417960 0 1876.9521 -3718945.5 0 -3718945.5 6767079.1 2706.1261 1359.2754 1565.4547 -3.8944026 -2.5910268 708.37673 1304 417960 0 1876.9531 -3718945.5 0 -3718945.5 6767079.1 2706.1261 1359.2769 1565.4562 -3.8950963 -2.5879157 708.37654 1305 417960 0 1876.9528 -3718945.5 0 -3718945.5 6767079.1 2706.1256 1359.2769 1565.4559 -3.8941813 -2.5894013 708.37629 1306 417960 0 1876.9542 -3718945.5 0 -3718945.5 6767079.1 2706.1279 1359.2784 1565.4562 -3.8900812 -2.596652 708.37656 1307 417960 0 1876.9559 -3718945.5 0 -3718945.5 6767079.1 2706.1321 1359.2793 1565.4564 -3.8861322 -2.6053309 708.37789 1308 417960 0 1876.9563 -3718945.5 0 -3718945.5 6767079.1 2706.1346 1359.2775 1565.4569 -3.8888651 -2.6019598 708.37975 1309 417960 0 1876.9567 -3718945.5 0 -3718945.5 6767079.1 2706.1365 1359.2755 1565.4581 -3.8923355 -2.5963219 708.38133 1310 417960 0 1876.956 -3718945.5 0 -3718945.5 6767079.1 2706.1365 1359.2733 1565.4583 -3.8943439 -2.593896 708.38199 1311 417960 0 1876.9535 -3718945.5 0 -3718945.5 6767079.1 2706.1341 1359.2678 1565.4586 -3.8969661 -2.5893781 708.38215 1312 417960 0 1876.9509 -3718945.5 0 -3718945.5 6767079.1 2706.1317 1359.2622 1565.4589 -3.9004861 -2.5838331 708.38204 1313 417960 0 1876.9521 -3718945.5 0 -3718945.5 6767079.1 2706.1331 1359.265 1565.4584 -3.900971 -2.5837703 708.38112 1314 417960 0 1876.9539 -3718945.5 0 -3718945.5 6767079.1 2706.1348 1359.2696 1565.4572 -3.8991546 -2.5870093 708.37944 1315 417960 0 1876.9532 -3718945.5 0 -3718945.5 6767079.1 2706.1347 1359.2705 1565.4545 -3.8953785 -2.5957063 708.37739 1316 417960 0 1876.9531 -3718945.5 0 -3718945.5 6767079.1 2706.1349 1359.2714 1565.453 -3.8926346 -2.6017231 708.37587 1317 417960 0 1876.9534 -3718945.5 0 -3718945.5 6767079.1 2706.1352 1359.2713 1565.4536 -3.8930887 -2.6005978 708.37605 1318 417960 0 1876.9527 -3718945.5 0 -3718945.5 6767079.1 2706.1354 1359.2682 1565.4546 -3.8959301 -2.5956429 708.37762 1319 417960 0 1876.952 -3718945.5 0 -3718945.5 6767079.1 2706.1352 1359.2656 1565.4554 -3.8980056 -2.5913201 708.37859 1320 417960 0 1876.9507 -3718945.5 0 -3718945.5 6767079.1 2706.134 1359.2643 1565.4537 -3.89739 -2.592745 708.37728 1321 417960 0 1876.951 -3718945.5 0 -3718945.5 6767079.1 2706.1348 1359.2663 1565.4518 -3.8960805 -2.5957122 708.3745 1322 417960 0 1876.9565 -3718945.5 0 -3718945.5 6767079.1 2706.1445 1359.2719 1565.453 -3.8988727 -2.5941907 708.37447 1323 417960 0 1876.9554 -3718945.5 0 -3718945.5 6767079.1 2706.1487 1359.265 1565.4525 -3.9026797 -2.5930744 708.37647 1324 417960 0 1876.9512 -3718945.5 0 -3718945.5 6767079.1 2706.1472 1359.2551 1565.4514 -3.9035309 -2.5950002 708.3762 1325 417960 0 1876.9435 -3718945.5 0 -3718945.5 6767079.1 2706.1439 1359.239 1565.4477 -3.90384 -2.6034479 708.37461 1326 417960 0 1876.9377 -3718945.5 0 -3718945.5 6767079.1 2706.1441 1359.2252 1565.4439 -3.9045031 -2.6130428 708.37269 1327 417960 0 1876.9411 -3718945.5 0 -3718945.5 6767079.1 2706.1531 1359.2269 1565.4432 -3.9068249 -2.6147015 708.37035 1328 417960 0 1876.9468 -3718945.5 0 -3718945.5 6767079.1 2706.1611 1359.2378 1565.4416 -3.9094734 -2.6082808 708.36595 1329 417960 0 1876.949 -3718945.5 0 -3718945.5 6767079.1 2706.1658 1359.2442 1565.4371 -3.9111653 -2.6004099 708.35946 1330 417960 0 1876.9447 -3718945.5 0 -3718945.5 6767079.1 2706.1629 1359.2362 1565.4349 -3.9111584 -2.6020161 708.35893 1331 417960 0 1876.9398 -3718945.5 0 -3718945.5 6767079.1 2706.1598 1359.2248 1565.435 -3.9122193 -2.6060402 708.36063 1332 417960 0 1876.9396 -3718945.5 0 -3718945.5 6767079.1 2706.1605 1359.2215 1565.437 -3.9135894 -2.6060541 708.36226 1333 417960 0 1876.9391 -3718945.5 0 -3718945.5 6767079.1 2706.1618 1359.2171 1565.4383 -3.9155676 -2.6068288 708.36478 1334 417960 0 1876.9402 -3718945.5 0 -3718945.5 6767079.1 2706.1645 1359.2169 1565.4393 -3.9163069 -2.6072087 708.36677 1335 417960 0 1876.9431 -3718945.5 0 -3718945.5 6767079.1 2706.1702 1359.2175 1565.4414 -3.9174079 -2.6093011 708.37047 1336 417960 0 1876.9465 -3718945.5 0 -3718945.5 6767079.1 2706.1768 1359.2181 1565.4445 -3.9180596 -2.6114361 708.37478 1337 417960 0 1876.946 -3718945.5 0 -3718945.5 6767079.1 2706.1764 1359.2172 1565.4443 -3.917879 -2.6112678 708.37477 1338 417960 0 1876.9444 -3718945.5 0 -3718945.5 6767079.1 2706.1749 1359.2147 1565.4435 -3.9176678 -2.6106019 708.37424 1339 417960 0 1876.944 -3718945.5 0 -3718945.5 6767079.1 2706.1744 1359.2143 1565.4433 -3.9175434 -2.6094551 708.37367 1340 417960 0 1876.9424 -3718945.5 0 -3718945.5 6767079.1 2706.1734 1359.2127 1565.441 -3.9179221 -2.6059587 708.37171 1341 417960 0 1876.9411 -3718945.5 0 -3718945.5 6767079.1 2706.1725 1359.2116 1565.4391 -3.9179586 -2.6031282 708.36974 1342 417960 0 1876.9419 -3718945.5 0 -3718945.5 6767079.1 2706.1726 1359.2118 1565.4412 -3.9173145 -2.6100074 708.3699 1343 417960 0 1876.9428 -3718945.5 0 -3718945.5 6767079.1 2706.1738 1359.2115 1565.4431 -3.9179276 -2.6170831 708.37068 1344 417960 0 1876.9435 -3718945.5 0 -3718945.5 6767079.1 2706.1759 1359.2114 1565.4431 -3.9195265 -2.6162449 708.37128 1345 417960 0 1876.9435 -3718945.5 0 -3718945.5 6767079.1 2706.177 1359.2111 1565.4424 -3.9198783 -2.6143594 708.37155 1346 417960 0 1876.9434 -3718945.5 0 -3718945.5 6767079.1 2706.1788 1359.21 1565.4413 -3.9203692 -2.6115222 708.37216 1347 417960 0 1876.9435 -3718945.5 0 -3718945.5 6767079.1 2706.1813 1359.2085 1565.4406 -3.920546 -2.6069981 708.373 1348 417960 0 1876.9433 -3718945.5 0 -3718945.5 6767079.1 2706.1809 1359.208 1565.4409 -3.9203058 -2.6073931 708.37305 1349 417960 0 1876.9426 -3718945.5 0 -3718945.5 6767079.1 2706.1796 1359.2065 1565.4416 -3.9200878 -2.6100299 708.37322 1350 417960 0 1876.9429 -3718945.5 0 -3718945.5 6767079.1 2706.1796 1359.2069 1565.4423 -3.9201997 -2.6106291 708.37319 1351 417960 0 1876.9444 -3718945.5 0 -3718945.5 6767079.1 2706.182 1359.2087 1565.4425 -3.9220057 -2.6126556 708.37361 1352 417960 0 1876.9454 -3718945.5 0 -3718945.5 6767079.1 2706.1836 1359.2098 1565.4428 -3.9227937 -2.6140903 708.37386 1353 417960 0 1876.9451 -3718945.5 0 -3718945.5 6767079.1 2706.1834 1359.2086 1565.4432 -3.9218336 -2.6147149 708.37381 1354 417960 0 1876.9439 -3718945.5 0 -3718945.5 6767079.1 2706.1829 1359.2058 1565.443 -3.9209059 -2.6154009 708.37393 1355 417960 0 1876.9437 -3718945.5 0 -3718945.5 6767079.1 2706.183 1359.2054 1565.4427 -3.9212121 -2.6145698 708.37392 1356 417960 0 1876.9436 -3718945.5 0 -3718945.5 6767079.1 2706.1836 1359.2051 1565.4421 -3.9220713 -2.6118452 708.3738 1357 417960 0 1876.9431 -3718945.5 0 -3718945.5 6767079.1 2706.1843 1359.2041 1565.4408 -3.9229055 -2.609792 708.37376 1358 417960 0 1876.9422 -3718945.5 0 -3718945.5 6767079.1 2706.1878 1359.2008 1565.4381 -3.9238361 -2.6021329 708.37276 1359 417960 0 1876.9412 -3718945.5 0 -3718945.5 6767079.1 2706.1883 1359.1962 1565.439 -3.9234343 -2.6006892 708.37189 1360 417960 0 1876.9325 -3718945.5 0 -3718945.5 6767079.1 2706.1901 1359.1701 1565.4374 -3.9269935 -2.6113676 708.37234 1361 417960 0 1876.9185 -3718945.5 0 -3718945.5 6767079.1 2706.2083 1359.1133 1565.4339 -3.9416383 -2.6372372 708.37311 1362 417960 0 1876.929 -3718945.5 0 -3718945.5 6767079.1 2706.2474 1359.1116 1565.428 -3.9611993 -2.6454309 708.36947 1363 417960 0 1876.937 -3718945.5 0 -3718945.5 6767079.1 2706.2722 1359.1174 1565.4214 -3.9682426 -2.6509795 708.36676 1364 417960 0 1876.9502 -3718945.5 0 -3718945.5 6767079.1 2706.3185 1359.1152 1565.4169 -3.9786645 -2.660798 708.3626 1365 417960 0 1876.9358 -3718945.5 0 -3718945.5 6767079.1 2706.3508 1359.0424 1565.4141 -3.9949757 -2.6662444 708.36622 1366 417960 0 1876.9047 -3718945.5 0 -3718945.5 6767079.1 2706.3782 1358.9325 1565.4034 -4.0165422 -2.6660895 708.37462 1367 417960 0 1876.9014 -3718945.5 0 -3718945.5 6767079.1 2706.384 1358.9251 1565.3951 -4.0234804 -2.6644373 708.37411 1368 417960 0 1876.9104 -3718945.5 0 -3718945.5 6767079.1 2706.3944 1358.9416 1565.3951 -4.0305364 -2.666902 708.37117 1369 417960 0 1876.9124 -3718945.5 0 -3718945.5 6767079.1 2706.3946 1358.9447 1565.3978 -4.0302509 -2.6696197 708.37038 1370 417960 0 1876.9121 -3718945.5 0 -3718945.5 6767079.1 2706.3931 1358.9444 1565.3989 -4.0295676 -2.6739879 708.37013 1371 417960 0 1876.911 -3718945.5 0 -3718945.5 6767079.1 2706.3908 1358.9437 1565.3985 -4.0292135 -2.679442 708.36947 1372 417960 0 1876.9116 -3718945.5 0 -3718945.5 6767079.1 2706.3905 1358.9451 1565.3991 -4.0292336 -2.6813043 708.36878 1373 417960 0 1876.9113 -3718945.5 0 -3718945.5 6767079.1 2706.3897 1358.9458 1565.3985 -4.0294341 -2.6838362 708.36792 1374 417960 0 1876.9113 -3718945.5 0 -3718945.5 6767079.1 2706.3897 1358.9458 1565.3985 -4.0294341 -2.6838362 708.36792 Loop time of 1956.58 on 4 procs for 1374 steps with 417960 atoms 99.4% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3718753.99429811 -3718945.50161509 -3718945.50161509 Force two-norm initial, final = 36.03445 0.014608903 Force max component initial, final = 2.8164976 0.0013866289 Final line search alpha, max atom move = 3.0517578e-05 4.2316556e-08 Iterations, force evaluations = 1374 9367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1858.8 | 1890.8 | 1931 | 63.8 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 14.395 | 54.601 | 86.601 | 375.4 | 2.79 Output | 1.2122 | 1.2203 | 1.2425 | 1.2 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.968 | | | 0.51 Nlocal: 104490 ave 105968 max 103016 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 48475 ave 49972 max 46975 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 1.17024e+07 ave 1.18677e+07 max 1.15375e+07 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 46809472 Ave neighs/atom = 111.9951 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 65 98 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 1374 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 87.27 | 87.56 | 87.67 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 1374 417960 0 1876.9113 -3718945.5 0 -3718945.5 6767079.1 2706.3897 1358.9458 1565.3985 -4.0294341 -2.6838362 708.36792 1375 417960 0 1297.306 -3718947.6 0 -3718947.6 6768487.1 2030.3051 841.64195 1019.9708 -4.0000828 0.39894645 330.63719 1376 417960 0 765.23679 -3718948.8 0 -3718948.8 6769784.5 1392.3263 377.19959 526.18445 -3.8525731 -0.20453773 94.942281 1377 417960 0 308.71714 -3718949.3 0 -3718949.3 6770900.7 810.65517 -0.26918599 115.76542 -3.6843888 0.24597327 -6.0610103 1378 417960 0 -6.9376448 -3718949.6 0 -3718949.6 6771674 328.04341 -211.84361 -137.01273 -3.3736796 -0.69060836 -0.968195 1379 417960 0 11.85838 -3718949.7 0 -3718949.7 6771630.7 69.705243 -23.142812 -10.987291 -2.8990571 5.7637641 -6.0251174 1380 417960 0 3.1002343 -3718949.7 0 -3718949.7 6771652.2 47.196123 -23.538167 -14.357253 -2.3342657 -10.142376 1.1595589 1381 417960 0 -2.2844943 -3718949.7 0 -3718949.7 6771665.6 26.70256 -19.764461 -13.791582 -2.6481184 9.4335173 2.2112429 1382 417960 0 -4.2641934 -3718949.7 0 -3718949.7 6771670.6 8.3668107 -11.853982 -9.3054087 -2.1336487 -0.95988229 0.18109529 1383 417960 0 0.43221145 -3718949.7 0 -3718949.7 6771659.2 8.5086306 -4.4341753 -2.7778209 -2.0564377 2.9289241 -0.30777267 1384 417960 0 1.548013 -3718949.7 0 -3718949.7 6771656.5 7.1429431 -1.8277409 -0.67116318 -1.8363872 -1.0136212 -0.24189388 1385 417960 0 0.41243172 -3718949.7 0 -3718949.7 6771659.3 2.1689107 -0.64480568 -0.28680984 -1.6384848 0.95363944 0.22915757 1386 417960 0 0.01792338 -3718949.7 0 -3718949.7 6771660.3 0.841299 -0.47576679 -0.31176207 -1.4983342 -0.50791801 0.099943884 1387 417960 0 -0.31366402 -3718949.7 0 -3718949.7 6771661.1 -0.44844096 -0.22960508 -0.26294601 -1.3371162 -0.31934026 -0.13591807 1388 417960 0 -0.23031798 -3718949.7 0 -3718949.7 6771660.9 -0.35118979 -0.15510848 -0.18465569 -1.3183106 -0.0051475414 -0.073851838 1389 417960 0 0.62269829 -3718949.7 0 -3718949.7 6771658.8 0.6639861 0.59488745 0.60922131 -0.95240299 0.056735761 0.39816066 1390 417960 0 0.65524344 -3718949.7 0 -3718949.7 6771658.8 0.72098625 0.61214204 0.63260203 -0.85962752 0.020862291 0.33934709 1391 417960 0 0.16110973 -3718949.7 0 -3718949.7 6771660 0.1948727 0.13932623 0.14913027 -0.80935922 -0.038643086 -0.09792197 1392 417960 0 -0.13587485 -3718949.7 0 -3718949.7 6771660.7 -0.11183903 -0.14991656 -0.14586896 -0.72225182 0.14996954 0.069869853 1393 417960 0 -0.13587485 -3718949.7 0 -3718949.7 6771660.7 -0.11183903 -0.14991656 -0.14586896 -0.72225182 0.14996954 0.069869853 Loop time of 28.1975 on 4 procs for 19 steps with 417960 atoms 98.6% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3718945.50161521 -3718949.69282459 -3718949.69282459 Force two-norm initial, final = 17237.365 3.9490269 Force max component initial, final = 11430.921 3.0250368 Final line search alpha, max atom move = 5.0518279e-10 1.5281965e-09 Iterations, force evaluations = 19 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.165 | 26.337 | 26.465 | 2.1 | 93.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18361 | 0.31202 | 0.4852 | 19.7 | 1.11 Output | 0.014922 | 0.015018 | 0.015265 | 0.1 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.534 | | | 5.44 Nlocal: 104490 ave 104672 max 104104 min Histogram: 1 0 0 0 0 0 0 1 0 2 Nghost: 48546.2 ave 48958 max 48338 min Histogram: 2 0 0 1 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 1.17022e+07 ave 1.17224e+07 max 1.16592e+07 min Histogram: 1 0 0 0 0 0 0 1 0 2 Total # of neighbors = 46808864 Ave neighs/atom = 111.99365 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:33:07