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 (86.430941 129.00582 27.715583) with tilt (0 -0.44528895 0) 1 by 2 by 1 MPI processor grid reading atoms ... 20520 atoms reading velocities ... 20520 velocities read_data CPU = 2.149 seconds Changing box ... triclinic box = (0 0 0) to (86.430941 129.00582 27.715583) with tilt (0 -0.44528895 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_601539325066_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 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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, 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 2302.3182 -118355.02 0 -118355.02 309031.36 2818.0752 1836.7111 2252.1683 587.89545 62.662438 88.726835 1 20520 0 2278.259 -118355.43 0 -118355.43 309031.36 2797.6798 1817.7194 2219.3777 585.10391 62.876556 89.124765 2 20520 0 2259.076 -118355.8 0 -118355.8 309031.36 2772.1163 1799.0112 2206.1005 572.2147 62.96358 89.286 3 20520 0 2241.1302 -118356 0 -118356 309031.36 2754.9412 1781.7817 2186.6677 569.05133 62.04749 88.273774 4 20520 0 2228.1978 -118356.16 0 -118356.16 309031.36 2742.3219 1764.7913 2177.4802 571.48899 59.854548 85.675273 5 20520 0 2218.9104 -118356.32 0 -118356.32 309031.36 2734.9693 1752.5456 2169.2164 574.36229 57.502781 83.049099 6 20520 0 2214.3524 -118356.49 0 -118356.49 309031.36 2734.3676 1745.7868 2162.9028 578.32077 55.302153 80.968236 7 20520 0 2214.1263 -118356.74 0 -118356.74 309031.36 2745.548 1742.8535 2153.9773 588.96338 51.267863 77.7251 8 20520 0 2218.7643 -118356.94 0 -118356.94 309031.36 2763.8245 1744.2525 2148.2158 605.69955 48.42831 76.028757 9 20520 0 2212.09 -118357.06 0 -118357.06 309031.36 2759.5383 1735.7077 2141.0241 610.52955 49.078085 77.135233 10 20520 0 2206.9125 -118357.17 0 -118357.17 309031.36 2756.6783 1729.5343 2134.525 613.7104 50.142879 78.834341 11 20520 0 2206.33 -118357.26 0 -118357.26 309031.36 2758.7542 1727.8478 2132.388 616.80462 52.135489 81.943799 12 20520 0 2204.5708 -118357.35 0 -118357.35 309031.36 2765.5221 1725.7264 2122.4639 625.51326 56.160455 88.238206 13 20520 0 2207.8359 -118357.43 0 -118357.43 309031.36 2780.9467 1725.5078 2117.0532 641.64881 62.660115 98.231571 14 20520 0 2208.3064 -118357.52 0 -118357.52 309031.36 2782.9963 1723.1 2118.8229 646.43615 63.652244 99.723677 15 20520 0 2205.5624 -118357.61 0 -118357.61 309031.36 2782.7961 1717.5592 2116.3321 652.60181 62.427109 98.214929 16 20520 0 2205.2916 -118357.67 0 -118357.67 309031.36 2783.9056 1715.1114 2116.8579 656.13763 61.978818 97.734928 17 20520 0 2204.3318 -118357.72 0 -118357.72 309031.36 2787.8707 1712.8036 2112.321 661.92896 61.580648 97.718989 18 20520 0 2205.9136 -118357.78 0 -118357.78 309031.36 2798.6195 1710.7707 2108.3507 674.21805 61.240631 98.21803 19 20520 0 2210.8455 -118357.9 0 -118357.9 309031.36 2825.5021 1705.2238 2101.8105 706.76515 61.020892 99.982147 20 20520 0 2208.1009 -118358.03 0 -118358.03 309031.36 2835.8647 1696.7955 2091.6427 725.32904 61.578203 101.66505 21 20520 0 2209.514 -118358.2 0 -118358.2 309031.36 2849.424 1692.162 2086.956 744.24069 62.768615 103.78215 22 20520 0 2216.0693 -118358.32 0 -118358.32 309031.36 2867.3313 1693.716 2087.1606 762.52439 65.086642 107.50424 23 20520 0 2219.2743 -118358.38 0 -118358.38 309031.36 2874.995 1694.5387 2088.2891 770.21328 66.525492 109.69038 24 20520 0 2218.1368 -118358.43 0 -118358.43 309031.36 2876.9465 1692.4286 2085.0354 774.46885 67.056919 110.23452 25 20520 0 2218.7815 -118358.48 0 -118358.48 309031.36 2880.0153 1691.9647 2084.3644 778.11508 67.511905 110.82395 26 20520 0 2219.3358 -118358.49 0 -118358.49 309031.36 2880.4918 1691.6885 2085.8271 778.56148 67.452957 110.73805 27 20520 0 2218.0644 -118358.51 0 -118358.51 309031.36 2880.9238 1689.7598 2083.5097 780.21484 67.398304 110.65773 28 20520 0 2217.2192 -118358.53 0 -118358.53 309031.36 2882.4888 1686.8971 2082.2718 782.53291 67.426663 110.5125 29 20520 0 2217.465 -118358.56 0 -118358.56 309031.36 2888.5833 1683.4561 2080.3555 787.71546 67.622457 110.48777 30 20520 0 2219.1684 -118358.61 0 -118358.61 309031.36 2899.3076 1680.9583 2077.2392 796.07623 67.850659 110.57478 31 20520 0 2222.3532 -118358.68 0 -118358.68 309031.36 2912.9227 1677.6359 2076.5009 807.74833 68.234383 110.8317 32 20520 0 2222.7739 -118358.73 0 -118358.73 309031.36 2920.3127 1674.6078 2073.4013 816.31395 68.579232 111.21186 33 20520 0 2222.613 -118358.77 0 -118358.77 309031.36 2923.2123 1671.5744 2073.0522 821.64646 68.714498 111.45412 34 20520 0 2222.9764 -118358.81 0 -118358.81 309031.36 2929.6507 1667.8611 2071.4174 830.4121 68.943523 112.21864 35 20520 0 2224.6228 -118358.83 0 -118358.83 309031.36 2936.4151 1665.6906 2071.7628 838.04164 68.986494 112.72797 36 20520 0 2224.1993 -118358.86 0 -118358.86 309031.36 2937.1677 1664.3678 2071.0625 839.2494 69.095337 112.82037 37 20520 0 2223.8459 -118358.88 0 -118358.88 309031.36 2938.9571 1663.6934 2068.8871 840.55086 69.212381 113.02745 38 20520 0 2223.589 -118358.89 0 -118358.89 309031.36 2938.8817 1663.1164 2068.7687 840.85699 69.218721 113.02439 39 20520 0 2223.4147 -118358.9 0 -118358.9 309031.36 2938.7661 1662.3925 2069.0854 841.33372 69.189162 112.97386 40 20520 0 2222.9789 -118358.9 0 -118358.9 309031.36 2939.1405 1661.6174 2068.1788 842.26538 69.18629 113.01226 41 20520 0 2223.1065 -118358.92 0 -118358.92 309031.36 2941.3592 1659.6396 2068.3206 845.21443 69.173941 113.17528 42 20520 0 2223.6627 -118358.92 0 -118358.92 309031.36 2942.7357 1659.2699 2068.9825 846.15893 69.231344 113.3932 43 20520 0 2223.6836 -118358.93 0 -118358.93 309031.36 2943.7608 1659.1634 2068.1266 846.83521 69.356975 113.66339 44 20520 0 2224.4057 -118358.94 0 -118358.94 309031.36 2945.4521 1659.1991 2068.5659 847.80698 69.588008 114.07604 45 20520 0 2225.3594 -118358.94 0 -118358.94 309031.36 2948.3138 1659.166 2068.5983 849.75536 69.934531 114.76127 46 20520 0 2225.2179 -118358.95 0 -118358.95 309031.36 2949.3789 1658.473 2067.8019 851.22388 70.042343 114.99991 47 20520 0 2225.4362 -118358.96 0 -118358.96 309031.36 2950.5812 1657.5172 2068.2101 852.92727 70.067775 115.11486 48 20520 0 2225.4477 -118358.97 0 -118358.97 309031.36 2950.6118 1657.3401 2068.3911 852.99981 70.059613 115.07858 49 20520 0 2225.2208 -118358.97 0 -118358.97 309031.36 2950.9902 1656.9449 2067.7273 853.3303 70.036562 115.00285 50 20520 0 2225.4681 -118358.97 0 -118358.97 309031.36 2951.9498 1656.2878 2068.1666 853.88067 69.954788 114.8218 51 20520 0 2225.7384 -118358.98 0 -118358.98 309031.36 2955.552 1654.1248 2067.5382 856.61577 69.674248 114.34681 52 20520 0 2225.2792 -118359 0 -118359 309031.36 2957.3863 1652.6561 2065.7953 858.725 69.649481 114.29803 53 20520 0 2225.6771 -118359.01 0 -118359.01 309031.36 2961.124 1650.4612 2065.4461 862.36663 69.810417 114.50931 54 20520 0 2227.6343 -118359.05 0 -118359.05 309031.36 2970.8276 1647.01 2065.0652 870.23582 70.288914 115.35383 55 20520 0 2230.1453 -118359.08 0 -118359.08 309031.36 2983.9847 1643.9857 2062.4655 880.40833 70.961596 116.75882 56 20520 0 2233.3496 -118359.12 0 -118359.12 309031.36 2995.2539 1641.8838 2062.9112 888.71878 71.533359 117.85736 57 20520 0 2232.8383 -118359.13 0 -118359.13 309031.36 2994.2917 1640.899 2063.3242 888.53813 71.542266 117.71465 58 20520 0 2231.3106 -118359.14 0 -118359.14 309031.36 2993.1835 1639.1144 2061.634 888.80957 71.498692 117.33426 59 20520 0 2231.1557 -118359.15 0 -118359.15 309031.36 2992.9699 1638.361 2062.1362 888.83157 71.335582 117.00847 60 20520 0 2231.183 -118359.15 0 -118359.15 309031.36 2993.3967 1638.2075 2061.9446 889.0473 71.224639 116.87924 61 20520 0 2231.2334 -118359.15 0 -118359.15 309031.36 2994.0043 1637.852 2061.8438 889.27031 71.174775 116.81957 62 20520 0 2231.1086 -118359.16 0 -118359.16 309031.36 2994.4202 1637.2723 2061.6334 889.68956 71.144302 116.78086 63 20520 0 2230.9343 -118359.16 0 -118359.16 309031.36 2995.9334 1636.0458 2060.8236 890.87776 71.119956 116.81467 64 20520 0 2231.2933 -118359.17 0 -118359.17 309031.36 2997.113 1635.6048 2061.1621 891.47428 71.066707 116.88677 65 20520 0 2231.4746 -118359.17 0 -118359.17 309031.36 2997.9853 1635.3573 2061.0812 891.91027 71.065637 116.93058 66 20520 0 2231.4238 -118359.17 0 -118359.17 309031.36 2998.8424 1634.8388 2060.5901 892.49975 71.16045 117.0035 67 20520 0 2231.5433 -118359.17 0 -118359.17 309031.36 2999.948 1634.217 2060.4649 893.32192 71.241087 117.07205 68 20520 0 2231.6342 -118359.18 0 -118359.18 309031.36 3000.5301 1633.8877 2060.4847 893.83678 71.226834 117.07415 69 20520 0 2231.6171 -118359.18 0 -118359.18 309031.36 3001.486 1633.3564 2060.0089 894.55808 71.196053 117.08091 70 20520 0 2231.7624 -118359.18 0 -118359.18 309031.36 3002.5342 1632.7658 2059.9871 895.32808 71.155931 117.05322 71 20520 0 2231.7089 -118359.19 0 -118359.19 309031.36 3002.7225 1632.517 2059.8871 895.5342 71.138529 117.03249 72 20520 0 2231.6409 -118359.19 0 -118359.19 309031.36 3003.0035 1632.3765 2059.5427 895.69433 71.150316 117.04399 73 20520 0 2231.8948 -118359.19 0 -118359.19 309031.36 3003.4852 1632.2827 2059.9164 895.91438 71.127971 117.05275 74 20520 0 2232.1732 -118359.19 0 -118359.19 309031.36 3004.8392 1631.7826 2059.8979 896.81491 71.10997 117.09484 75 20520 0 2232.0106 -118359.19 0 -118359.19 309031.36 3005.6218 1631.2053 2059.2047 897.55028 71.13674 117.11108 76 20520 0 2232.1933 -118359.2 0 -118359.2 309031.36 3006.3277 1630.881 2059.3713 898.01279 71.148069 117.12649 77 20520 0 2232.3557 -118359.2 0 -118359.2 309031.36 3007.427 1630.5902 2059.0499 898.67523 71.13395 117.18405 78 20520 0 2232.3472 -118359.2 0 -118359.2 309031.36 3007.7025 1630.4671 2058.872 898.84381 71.11617 117.20561 79 20520 0 2232.4985 -118359.2 0 -118359.2 309031.36 3008.0409 1630.1735 2059.2812 899.05237 71.101355 117.19564 80 20520 0 2232.4227 -118359.2 0 -118359.2 309031.36 3008.4155 1629.8333 2059.0192 899.37434 71.115323 117.2051 81 20520 0 2232.2961 -118359.21 0 -118359.21 309031.36 3008.9093 1629.5657 2058.4132 899.80557 71.100985 117.22241 82 20520 0 2232.513 -118359.21 0 -118359.21 309031.36 3009.6847 1629.3623 2058.492 900.25732 71.078316 117.25189 83 20520 0 2232.6831 -118359.21 0 -118359.21 309031.36 3009.9734 1629.3233 2058.7527 900.3349 71.070041 117.27392 84 20520 0 2232.7762 -118359.21 0 -118359.21 309031.36 3010.4575 1629.1153 2058.7559 900.61047 71.064733 117.28907 85 20520 0 2232.6141 -118359.21 0 -118359.21 309031.36 3010.9231 1628.601 2058.3182 901.10497 71.063143 117.28788 86 20520 0 2232.6978 -118359.21 0 -118359.21 309031.36 3011.8842 1628.0933 2058.116 901.72816 71.034766 117.31833 87 20520 0 2233.9461 -118359.22 0 -118359.22 309031.36 3016.7226 1626.7973 2058.3183 904.28655 70.797191 117.4663 88 20520 0 2235.1031 -118359.23 0 -118359.23 309031.36 3022.5629 1624.9377 2057.8085 907.70054 70.615318 117.60964 89 20520 0 2234.8994 -118359.24 0 -118359.24 309031.36 3025.6272 1622.5887 2056.4822 910.42403 70.603433 117.69692 90 20520 0 2234.8275 -118359.25 0 -118359.25 309031.36 3025.514 1622.2965 2056.6722 910.5318 70.60144 117.7059 91 20520 0 2234.5923 -118359.25 0 -118359.25 309031.36 3025.483 1622.0645 2056.2295 910.64038 70.609204 117.73268 92 20520 0 2234.588 -118359.25 0 -118359.25 309031.36 3025.5401 1622.0069 2056.2171 910.6631 70.607388 117.72932 93 20520 0 2234.6376 -118359.25 0 -118359.25 309031.36 3025.5981 1622.0087 2056.3058 910.66565 70.600857 117.7248 94 20520 0 2234.7009 -118359.25 0 -118359.25 309031.36 3025.7953 1622.0086 2056.2989 910.71559 70.579097 117.72227 95 20520 0 2234.7665 -118359.25 0 -118359.25 309031.36 3026.0042 1621.9212 2056.374 910.81142 70.564738 117.72753 96 20520 0 2234.9472 -118359.26 0 -118359.26 309031.36 3028.8871 1620.5287 2055.4258 912.32552 70.338023 117.8876 97 20520 0 2236.9458 -118359.27 0 -118359.27 309031.36 3040.5962 1615.9165 2054.3247 917.77425 69.424619 118.25146 98 20520 0 2237.9066 -118359.27 0 -118359.27 309031.36 3045.6373 1614.1855 2053.897 920.20038 69.021885 118.40504 99 20520 0 2237.822 -118359.28 0 -118359.28 309031.36 3047.2776 1613.184 2053.0045 921.2582 68.841124 118.46149 100 20520 0 2237.6508 -118359.28 0 -118359.28 309031.36 3047.7899 1612.4386 2052.7239 921.82038 68.661795 118.40546 101 20520 0 2237.5911 -118359.29 0 -118359.29 309031.36 3048.0192 1612.0638 2052.6901 922.0942 68.615362 118.34267 102 20520 0 2237.4991 -118359.29 0 -118359.29 309031.36 3048.044 1611.9409 2052.5124 922.22729 68.59388 118.33303 103 20520 0 2237.5148 -118359.29 0 -118359.29 309031.36 3048.0994 1611.8559 2052.5892 922.32555 68.567487 118.33494 104 20520 0 2237.4373 -118359.29 0 -118359.29 309031.36 3048.2079 1611.6788 2052.4251 922.59075 68.491921 118.33602 105 20520 0 2237.4244 -118359.29 0 -118359.29 309031.36 3048.2497 1611.5974 2052.4262 922.68202 68.467733 118.3346 106 20520 0 2237.4274 -118359.29 0 -118359.29 309031.36 3048.2423 1611.5524 2052.4876 922.69981 68.452898 118.33717 107 20520 0 2237.3778 -118359.29 0 -118359.29 309031.36 3048.2484 1611.4549 2052.4301 922.78999 68.400002 118.34736 108 20520 0 2237.3701 -118359.29 0 -118359.29 309031.36 3048.3058 1611.3476 2052.4569 922.93553 68.330121 118.37417 109 20520 0 2237.4011 -118359.29 0 -118359.29 309031.36 3048.3846 1611.2859 2052.5327 923.03351 68.289195 118.39464 110 20520 0 2237.3904 -118359.29 0 -118359.29 309031.36 3048.4594 1611.2586 2052.4533 923.11173 68.261163 118.4218 111 20520 0 2237.4301 -118359.29 0 -118359.29 309031.36 3048.5853 1611.2372 2052.468 923.17917 68.214347 118.43977 112 20520 0 2237.4658 -118359.29 0 -118359.29 309031.36 3048.7362 1611.2034 2052.4577 923.25968 68.145222 118.46539 113 20520 0 2237.4537 -118359.29 0 -118359.29 309031.36 3048.7681 1611.1746 2052.4184 923.2887 68.106747 118.47205 114 20520 0 2237.453 -118359.29 0 -118359.29 309031.36 3048.7688 1611.1391 2052.4509 923.29377 68.082832 118.47177 115 20520 0 2237.412 -118359.29 0 -118359.29 309031.36 3048.7775 1611.0611 2052.3973 923.30672 68.037794 118.47204 116 20520 0 2237.3987 -118359.29 0 -118359.29 309031.36 3048.8314 1610.9852 2052.3796 923.32647 67.978419 118.47412 117 20520 0 2237.454 -118359.29 0 -118359.29 309031.36 3049.008 1610.9447 2052.4094 923.36616 67.894049 118.49279 118 20520 0 2237.5342 -118359.29 0 -118359.29 309031.36 3049.5332 1610.8321 2052.2372 923.48976 67.662496 118.54596 119 20520 0 2237.5343 -118359.29 0 -118359.29 309031.36 3049.534 1610.8319 2052.237 923.48994 67.662125 118.54601 120 20520 0 2237.5017 -118359.29 0 -118359.29 309031.36 3049.4745 1610.772 2052.2588 923.47442 67.657438 118.52975 121 20520 0 2237.4907 -118359.29 0 -118359.29 309031.36 3049.4616 1610.7615 2052.249 923.46992 67.657937 118.5259 122 20520 0 2237.4797 -118359.29 0 -118359.29 309031.36 3049.4599 1610.752 2052.2272 923.47421 67.651012 118.52622 123 20520 0 2237.4783 -118359.29 0 -118359.29 309031.36 3049.4593 1610.7481 2052.2276 923.47455 67.647918 118.52588 124 20520 0 2237.478 -118359.29 0 -118359.29 309031.36 3049.4593 1610.7472 2052.2276 923.47463 67.64721 118.5258 125 20520 0 2237.4779 -118359.29 0 -118359.29 309031.36 3049.4593 1610.747 2052.2275 923.47465 67.647034 118.52578 126 20520 0 2237.4779 -118359.29 0 -118359.29 309031.36 3049.4593 1610.7469 2052.2275 923.47467 67.646947 118.52577 127 20520 0 2237.4779 -118359.29 0 -118359.29 309031.36 3049.4593 1610.7468 2052.2275 923.47467 67.646903 118.52576 128 20520 0 2237.4779 -118359.29 0 -118359.29 309031.36 3049.4593 1610.7468 2052.2275 923.47467 67.646881 118.52576 129 20520 0 2237.4779 -118359.29 0 -118359.29 309031.36 3049.4593 1610.7468 2052.2275 923.47467 67.646875 118.52576 130 20520 0 2237.4779 -118359.29 0 -118359.29 309031.36 3049.4593 1610.7468 2052.2275 923.47467 67.646875 118.52576 Loop time of 12.8428 on 2 procs for 130 steps with 20520 atoms 98.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -118355.01550944 -118359.290207881 -118359.290207881 Force two-norm initial, final = 2.7668399 0.018526459 Force max component initial, final = 0.25150955 0.00083554674 Final line search alpha, max atom move = 3.0517578e-05 2.5498863e-08 Iterations, force evaluations = 130 531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.308 | 12.317 | 12.327 | 0.3 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41134 | 0.42089 | 0.43043 | 1.5 | 3.28 Output | 0.017508 | 0.01891 | 0.020313 | 1.0 | 0.15 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08583 | | | 0.67 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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, 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 : 130 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 130 20520 0 2237.4779 -118359.29 0 -118359.29 309031.36 3049.4593 1610.7468 2052.2275 923.47467 67.646875 118.52576 131 20520 0 1618.3742 -118359.38 0 -118359.38 309099.39 2394.0679 1022.8604 1438.1942 918.53285 35.213891 85.842932 132 20520 0 1048.6478 -118359.44 0 -118359.44 309162.07 1780.5646 490.75928 874.61949 912.67347 12.496803 57.491288 133 20520 0 552.74969 -118359.48 0 -118359.48 309216.69 1229.7399 42.041312 386.46789 905.23721 -0.24621045 33.854927 134 20520 0 174.46927 -118359.5 0 -118359.5 309258.38 778.66462 -273.84155 18.58474 894.77378 -3.4055962 15.525291 135 20520 0 -14.174839 -118359.52 0 -118359.52 309279.15 488.71944 -376.0234 -155.22055 878.28245 -0.31869557 3.4144921 136 20520 0 5.8155164 -118359.55 0 -118359.55 309276.9 399.01495 -263.6235 -117.9449 855.17456 0.071667563 -0.57382544 137 20520 0 -2.8731873 -118359.56 0 -118359.56 309277.81 304.2663 -201.72755 -111.1583 829.35254 0.48108269 -0.30190582 138 20520 0 1.3345457 -118359.58 0 -118359.58 309277.31 241.15216 -143.86592 -93.282607 801.51235 -0.1449453 -0.37760529 139 20520 0 -0.89451027 -118359.59 0 -118359.59 309277.52 186.41327 -105.60414 -83.492655 771.99794 0.57234219 0.083329449 140 20520 0 0.40101916 -118359.6 0 -118359.6 309277.35 146.98967 -74.054351 -71.732263 741.1525 -0.5478342 -0.30080143 141 20520 0 -0.4891838 -118359.61 0 -118359.61 309277.41 114.66272 -52.600608 -63.529663 709.16606 1.087458 0.5145031 142 20520 0 0.14628763 -118359.62 0 -118359.62 309277.3 91.277074 -35.673623 -55.164587 676.35002 -1.6564046 -0.66515768 143 20520 0 -0.36170433 -118359.63 0 -118359.63 309277.32 72.377257 -24.503017 -48.959353 642.83777 3.1652968 1.5362058 144 20520 0 0.099969882 -118359.64 0 -118359.64 309277.23 59.065064 -15.812153 -42.953001 608.81751 -6.1199545 -2.6176978 145 20520 0 -0.36306595 -118359.64 0 -118359.64 309277.25 47.868886 -10.612143 -38.345941 574.2781 13.125498 6.0656917 146 20520 0 0.16382965 -118359.65 0 -118359.65 309277.15 40.978176 -6.2677177 -34.21897 539.54483 -30.386649 -13.512689 147 20520 0 -0.26864113 -118359.66 0 -118359.66 309277.17 33.240501 -4.0285639 -30.017861 504.35733 57.037923 25.823461 148 20520 0 -0.27329713 -118359.66 0 -118359.66 309277.14 28.78745 -1.98535 -27.621992 469.3314 -17.593127 -7.7463403 149 20520 0 0.13585413 -118359.67 0 -118359.67 309277.06 25.032309 -0.65654451 -23.968202 433.85273 25.276193 11.501421 150 20520 0 -0.26519745 -118359.67 0 -118359.67 309277.08 22.830725 -0.66951859 -22.956798 398.50239 -56.758656 -25.363438 151 20520 0 -0.24561552 -118359.68 0 -118359.68 309277.05 19.539068 -0.38865994 -19.887255 362.82623 9.82038 4.5706598 152 20520 0 0.31261786 -118359.68 0 -118359.68 309276.96 18.526764 0.1516866 -17.740597 327.26388 -24.685975 -11.00413 153 20520 0 -0.51005596 -118359.68 0 -118359.68 309277.03 14.55441 -0.6585992 -15.425979 291.41918 76.858094 34.62654 154 20520 0 -0.82067247 -118359.69 0 -118359.69 309277.05 12.524281 -0.95496408 -14.031334 255.83706 61.991607 27.972151 155 20520 0 -0.27848011 -118359.69 0 -118359.69 309276.98 13.607518 -0.41612196 -14.026836 250.64586 -6.4855329 -2.7681128 156 20520 0 1.2053978 -118359.69 0 -118359.69 309276.8 13.025876 1.086091 -10.495773 214.97506 3.3425576 1.4565566 157 20520 0 -5.9002446 -118359.69 0 -118359.69 309277.57 4.3022546 -5.9905629 -16.012425 179.37878 -26.115356 -11.282591 158 20520 0 -1.1949836 -118359.69 0 -118359.69 309277.05 8.1184087 -1.2694253 -10.433934 170.41904 7.6364647 3.6582093 159 20520 0 4.4729572 -118359.69 0 -118359.69 309276.42 12.97779 4.4240961 -3.9830142 152.64035 -6.8875729 -3.2486641 160 20520 0 -11.229756 -118359.69 0 -118359.69 309278.14 -4.123544 -11.310722 -18.255002 134.75978 29.693796 13.605043 161 20520 0 -10.914054 -118359.69 0 -118359.69 309278.11 -3.8859638 -10.99488 -17.86132 132.53574 25.999396 11.973584 162 20520 0 -10.618877 -118359.69 0 -118359.69 309278.08 -3.5840741 -10.698963 -17.573594 132.4352 24.927627 11.489826 163 20520 0 -10.469098 -118359.69 0 -118359.69 309278.06 -3.4310684 -10.548807 -17.427419 132.38278 24.391726 11.247865 164 20520 0 -10.393641 -118359.69 0 -118359.69 309278.05 -3.3540321 -10.473159 -17.353733 132.35599 24.123772 11.126863 165 20520 0 -10.355768 -118359.69 0 -118359.69 309278.05 -3.3153783 -10.435189 -17.316736 132.34245 23.989793 11.066357 166 20520 0 -10.351025 -118359.69 0 -118359.69 309278.05 -3.310538 -10.430434 -17.312102 132.34074 23.973046 11.058793 167 20520 0 -10.349839 -118359.69 0 -118359.69 309278.05 -3.3093276 -10.429245 -17.310943 132.34032 23.968859 11.056902 168 20520 0 -10.349839 -118359.69 0 -118359.69 309278.05 -3.3093276 -10.429245 -17.310943 132.34032 23.968859 11.056902 Loop time of 3.27026 on 2 procs for 38 steps with 20520 atoms 97.7% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -118359.290207883 -118359.693274834 -118359.693274834 Force two-norm initial, final = 788.78941 28.580408 Force max component initial, final = 588.18647 21.537562 Final line search alpha, max atom move = 8.8559171e-12 1.9073486e-10 Iterations, force evaluations = 38 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0242 | 3.0366 | 3.0491 | 0.7 | 92.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08765 | 0.10015 | 0.11265 | 3.9 | 3.06 Output | 0.004001 | 0.0042929 | 0.0045849 | 0.4 | 0.13 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1292 | | | 3.95 Nlocal: 10260 ave 10260 max 10260 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 14135.5 ave 14159 max 14112 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: 1.44165e+06 ave 1.44186e+06 max 1.44144e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 2883300 Ave neighs/atom = 140.5117 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:51