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 # Using KIM Simulator Model : Sim_LAMMPS_ADP_XuWangQian_2022_NiRh__SM_306597220004_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 2 Aug 2023 # Reading data file ... triclinic box = (0 0 0) to (102.39753 151.38126 32.241288) with tilt (0 -0.42381869 0) 1 by 2 by 1 MPI processor grid reading atoms ... 36432 atoms reading velocities ... 36432 velocities read_data CPU = 0.590 seconds Changing box ... triclinic box = (0 0 0) to (102.39753 151.38126 32.241288) with tilt (0 -0.42381869 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/SM_306597220004_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 Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.8454711 ghost atom cutoff = 8.8454711 binsize = 4.4227355, bins = 24 35 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 28.12 | 28.12 | 28.12 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 36432 0 617.48829 -209356.58 0 -209356.58 499774.36 2262.8998 875.90302 -1286.338 816.37455 134.06051 228.04566 1 36432 0 599.64703 -209357.35 0 -209357.35 499774.36 2253.7498 856.4346 -1311.2433 828.06763 137.12288 233.29253 2 36432 0 589.91688 -209357.96 0 -209357.96 499774.36 2237.1098 831.90992 -1299.2691 835.94667 141.03806 239.8303 3 36432 0 559.85206 -209358.53 0 -209358.53 499774.36 2221.1698 786.94565 -1328.5593 869.49386 151.95005 260.17271 4 36432 0 547.60154 -209358.75 0 -209358.75 499774.36 2209.4807 760.94876 -1327.6249 886.21893 155.18047 267.44538 5 36432 0 545.81072 -209359.09 0 -209359.09 499774.36 2196.6854 748.02364 -1307.2769 885.40205 151.27154 262.14704 6 36432 0 536.28377 -209359.53 0 -209359.53 499774.36 2187.17 727.24541 -1305.5641 897.01783 146.36741 256.91886 7 36432 0 533.07499 -209359.78 0 -209359.78 499774.36 2180.1465 711.51387 -1292.4354 904.827 142.41109 252.85715 8 36432 0 522.75901 -209360.21 0 -209360.21 499774.36 2167.0102 678.56489 -1277.298 926.21725 136.08342 244.90304 9 36432 0 482.87213 -209361.33 0 -209361.33 499774.36 2125.8008 567.45348 -1244.6379 1014.153 135.73765 236.50501 10 36432 0 462.53947 -209361.82 0 -209361.82 499774.36 2103.8929 508.50979 -1224.7843 1068.9276 148.39111 243.6002 11 36432 0 446.36126 -209362.27 0 -209362.27 499774.36 2084.7833 479.3783 -1225.0778 1079.1564 154.64896 254.39667 12 36432 0 432.81464 -209362.53 0 -209362.53 499774.36 2072.5483 454.97416 -1229.0785 1092.1737 158.51817 261.17243 13 36432 0 417.95858 -209362.81 0 -209362.81 499774.36 2060.3473 423.97066 -1230.4422 1116.7594 165.01057 271.08122 14 36432 0 408.57737 -209363.08 0 -209363.08 499774.36 2048.6667 395.59578 -1218.5304 1140.6821 169.9224 276.4818 15 36432 0 405.3879 -209363.25 0 -209363.25 499774.36 2044.4812 385.45857 -1213.7761 1150.6762 170.28981 274.83322 16 36432 0 398.86226 -209363.42 0 -209363.42 499774.36 2036.7973 361.53479 -1201.7453 1176.6589 170.74702 272.35125 17 36432 0 391.30627 -209363.58 0 -209363.58 499774.36 2029.8917 328.87494 -1184.8479 1215.0895 171.7466 268.46617 18 36432 0 387.11341 -209363.82 0 -209363.82 499774.36 2024.3472 308.09959 -1171.1065 1234.2724 172.7487 267.42346 19 36432 0 382.74416 -209363.98 0 -209363.98 499774.36 2017.8759 289.12459 -1158.768 1247.2583 173.74837 268.22003 20 36432 0 374.48494 -209364.12 0 -209364.12 499774.36 2011.1372 266.16289 -1153.8453 1265.0792 174.37189 268.39906 21 36432 0 369.59793 -209364.21 0 -209364.21 499774.36 2008.8864 257.45412 -1157.5468 1273.6166 174.0152 267.0982 22 36432 0 365.82062 -209364.29 0 -209364.29 499774.36 2005.1475 246.41636 -1154.1019 1283.4497 173.01838 265.54292 23 36432 0 363.59815 -209364.38 0 -209364.38 499774.36 2001.7194 231.8514 -1142.7764 1298.6048 170.41517 262.55634 24 36432 0 355.6613 -209364.51 0 -209364.51 499774.36 1997.2114 199.13623 -1129.3637 1338.2596 164.34961 255.69084 25 36432 0 342.26997 -209364.78 0 -209364.78 499774.36 1986.1505 155.04565 -1114.3862 1382.7448 159.35216 249.33118 26 36432 0 327.25911 -209365.04 0 -209365.04 499774.36 1968.1362 97.686495 -1084.0454 1433.4506 153.43167 240.93958 27 36432 0 317.19202 -209365.18 0 -209365.18 499774.36 1960.4983 65.831756 -1074.754 1465.3468 150.65813 236.92068 28 36432 0 313.92362 -209365.32 0 -209365.32 499774.36 1960.0672 57.583087 -1075.8794 1474.3454 151.6412 238.35349 29 36432 0 313.77972 -209365.35 0 -209365.35 499774.36 1959.1663 53.349964 -1071.1771 1477.1977 152.35153 239.07514 30 36432 0 313.12274 -209365.38 0 -209365.38 499774.36 1958.2404 51.734346 -1070.6065 1477.4374 152.99634 239.65745 31 36432 0 310.77569 -209365.4 0 -209365.4 499774.36 1957.8933 48.333611 -1073.8998 1479.5985 155.47387 242.25413 32 36432 0 309.36311 -209365.44 0 -209365.44 499774.36 1956.1294 40.660962 -1068.701 1482.4158 160.7222 247.7688 33 36432 0 303.60649 -209365.54 0 -209365.54 499774.36 1955.3298 23.780319 -1068.2907 1492.7895 174.64532 263.41062 34 36432 0 298.82822 -209365.6 0 -209365.6 499774.36 1951.783 5.910856 -1061.2091 1502.4774 185.81655 276.77377 35 36432 0 290.8845 -209365.73 0 -209365.73 499774.36 1946.6229 -18.393823 -1055.5756 1516.5622 200.78669 296.95409 36 36432 0 288.87615 -209365.82 0 -209365.82 499774.36 1945.7159 -21.877514 -1057.21 1519.1265 201.25958 299.86527 37 36432 0 288.40669 -209365.9 0 -209365.9 499774.36 1943.6934 -24.829255 -1053.6441 1521.0119 198.2981 298.77626 38 36432 0 286.75658 -209365.96 0 -209365.96 499774.36 1942.9885 -26.055707 -1056.663 1523.8855 194.7593 297.1408 39 36432 0 286.79295 -209365.98 0 -209365.98 499774.36 1942.3061 -26.408656 -1055.5186 1524.8206 192.0969 294.86349 40 36432 0 286.42969 -209366.01 0 -209366.01 499774.36 1939.8598 -28.406246 -1052.1645 1528.2638 185.39842 289.21604 41 36432 0 284.72834 -209366.03 0 -209366.03 499774.36 1936.4501 -31.929026 -1050.336 1535.6788 175.26332 280.28519 42 36432 0 283.81401 -209366.05 0 -209366.05 499774.36 1935.7458 -33.343677 -1050.9601 1537.5831 174.03052 278.94325 43 36432 0 283.35395 -209366.07 0 -209366.07 499774.36 1935.413 -34.972425 -1050.3787 1538.5712 175.11564 279.6619 44 36432 0 282.50711 -209366.08 0 -209366.08 499774.36 1935.2321 -37.123248 -1050.5875 1540.1762 176.6123 280.52546 45 36432 0 280.49164 -209366.11 0 -209366.11 499774.36 1934.2175 -43.962825 -1048.7798 1544.9087 181.56028 283.62101 46 36432 0 279.0153 -209366.12 0 -209366.12 499774.36 1933.0145 -49.683072 -1046.2855 1548.6864 185.67696 286.03904 47 36432 0 276.20807 -209366.13 0 -209366.13 499774.36 1930.9708 -58.126066 -1044.2206 1554.3699 190.69635 289.09958 48 36432 0 271.34638 -209366.16 0 -209366.16 499774.36 1926.1926 -74.273003 -1037.8804 1564.7841 198.26667 293.82455 49 36432 0 261.54464 -209366.22 0 -209366.22 499774.36 1918.3625 -104.39973 -1029.3289 1588.0522 210.05478 300.04003 50 36432 0 253.01844 -209366.28 0 -209366.28 499774.36 1911.9396 -128.09472 -1024.7896 1608.4924 217.88435 304.053 51 36432 0 253.49479 -209366.34 0 -209366.34 499774.36 1912.1413 -125.85499 -1025.8019 1608.8834 214.49604 301.68757 52 36432 0 254.65647 -209366.39 0 -209366.39 499774.36 1913.0582 -121.39463 -1027.6942 1609.5135 208.37756 296.85535 53 36432 0 254.94092 -209366.42 0 -209366.42 499774.36 1912.1302 -119.51555 -1027.7919 1609.105 204.70043 293.89204 54 36432 0 254.5794 -209366.44 0 -209366.44 499774.36 1910.4194 -119.6693 -1027.012 1608.4837 203.12033 292.79111 55 36432 0 254.09684 -209366.45 0 -209366.45 499774.36 1909.2782 -119.73796 -1027.2497 1608.0337 201.59724 291.50696 56 36432 0 254.13606 -209366.46 0 -209366.46 499774.36 1908.3967 -119.32091 -1026.6676 1607.1155 199.49942 289.89184 57 36432 0 254.05901 -209366.46 0 -209366.46 499774.36 1908.056 -119.2224 -1026.6566 1606.8985 198.40056 288.93574 58 36432 0 253.70178 -209366.47 0 -209366.47 499774.36 1908.5462 -119.53729 -1027.9036 1607.5414 198.75147 289.01559 59 36432 0 253.57491 -209366.47 0 -209366.47 499774.36 1909.4445 -119.80573 -1028.914 1607.9605 199.43289 289.38973 60 36432 0 253.81973 -209366.48 0 -209366.48 499774.36 1909.7802 -120.24712 -1028.0739 1607.6103 200.06184 289.70974 61 36432 0 253.14459 -209366.48 0 -209366.48 499774.36 1909.5192 -122.26234 -1027.8231 1607.5577 201.40876 290.47744 62 36432 0 252.23325 -209366.49 0 -209366.49 499774.36 1909.1445 -125.03434 -1027.4104 1607.2758 203.40351 291.77846 63 36432 0 252.12744 -209366.5 0 -209366.5 499774.36 1909.2634 -126.06574 -1026.8154 1607.0829 204.21483 292.12602 64 36432 0 251.73196 -209366.5 0 -209366.5 499774.36 1909.6998 -126.71414 -1027.7898 1607.6208 204.65213 292.1494 65 36432 0 251.36915 -209366.51 0 -209366.51 499774.36 1910.2509 -127.20267 -1028.9408 1608.1812 204.96756 292.18501 66 36432 0 251.0607 -209366.52 0 -209366.52 499774.36 1911.0284 -128.3717 -1029.4746 1608.8943 205.35281 291.72867 67 36432 0 250.81393 -209366.52 0 -209366.52 499774.36 1910.5979 -129.94007 -1028.2161 1608.8768 205.62094 291.1606 68 36432 0 249.69411 -209366.54 0 -209366.54 499774.36 1909.386 -132.96628 -1027.3374 1608.9857 206.56366 291.06452 69 36432 0 249.1172 -209366.54 0 -209366.54 499774.36 1909.0262 -133.97548 -1027.6991 1609.2955 207.025 291.26063 70 36432 0 249.0957 -209366.55 0 -209366.55 499774.36 1909.2083 -134.27042 -1027.6508 1609.6549 207.2159 291.13087 71 36432 0 248.95339 -209366.55 0 -209366.55 499774.36 1909.477 -134.77752 -1027.8393 1610.1542 207.63064 291.20222 72 36432 0 248.42581 -209366.55 0 -209366.55 499774.36 1909.5097 -136.66116 -1027.5712 1611.2639 208.5683 291.08133 73 36432 0 247.88713 -209366.56 0 -209366.56 499774.36 1909.179 -138.0889 -1027.4288 1611.9398 209.12956 290.75815 74 36432 0 246.61433 -209366.56 0 -209366.56 499774.36 1908.1866 -141.3651 -1026.9785 1613.0653 210.48771 290.39466 75 36432 0 243.84672 -209366.58 0 -209366.58 499774.36 1905.9657 -150.56752 -1023.8581 1616.6858 213.52674 288.31707 76 36432 0 241.23223 -209366.61 0 -209366.61 499774.36 1904.7897 -158.35186 -1022.7411 1621.2325 215.64548 285.71761 77 36432 0 239.73017 -209366.63 0 -209366.63 499774.36 1904.8319 -161.90264 -1023.7388 1624.3988 216.77622 284.51519 78 36432 0 239.13518 -209366.64 0 -209366.64 499774.36 1905.1894 -163.99829 -1023.7856 1626.7346 217.16144 282.93087 79 36432 0 238.87096 -209366.64 0 -209366.64 499774.36 1905.0371 -164.40135 -1024.0229 1627.0566 217.0558 282.41142 80 36432 0 238.35668 -209366.65 0 -209366.65 499774.36 1903.796 -165.65074 -1023.0752 1627.1725 216.91108 281.461 81 36432 0 237.93084 -209366.65 0 -209366.65 499774.36 1903.1189 -166.48525 -1022.8411 1627.4811 216.74146 280.65205 82 36432 0 237.87968 -209366.65 0 -209366.65 499774.36 1903.3733 -166.48178 -1023.2525 1627.7647 216.69843 280.45365 83 36432 0 237.99599 -209366.65 0 -209366.65 499774.36 1903.641 -166.53727 -1023.1157 1627.9631 216.82718 280.4054 84 36432 0 237.92343 -209366.65 0 -209366.65 499774.36 1903.935 -166.69813 -1023.4666 1628.343 216.97805 280.19692 85 36432 0 237.60444 -209366.66 0 -209366.66 499774.36 1904.3491 -167.65465 -1023.8811 1629.1969 217.79575 279.78448 86 36432 0 237.08716 -209366.66 0 -209366.66 499774.36 1903.8043 -169.61364 -1022.9292 1629.5517 218.99907 279.29485 87 36432 0 235.68859 -209366.67 0 -209366.67 499774.36 1902.8119 -173.42196 -1022.3242 1630.5595 221.17531 278.01362 88 36432 0 235.46296 -209366.67 0 -209366.67 499774.36 1902.9222 -173.61134 -1022.922 1630.8983 221.22263 277.73466 89 36432 0 235.55352 -209366.67 0 -209366.67 499774.36 1903.0118 -173.54216 -1022.8091 1631.0551 221.05592 277.49093 90 36432 0 235.58249 -209366.67 0 -209366.67 499774.36 1903.009 -173.4515 -1022.81 1631.2585 220.72264 276.95129 91 36432 0 235.49351 -209366.67 0 -209366.67 499774.36 1902.9546 -173.38627 -1023.0877 1631.638 220.25757 276.15406 92 36432 0 235.20016 -209366.68 0 -209366.68 499774.36 1902.5634 -173.91596 -1023.047 1631.8296 220.27174 275.60833 93 36432 0 234.68383 -209366.68 0 -209366.68 499774.36 1901.7774 -175.41239 -1022.3135 1632.2921 220.30927 273.99916 94 36432 0 233.38534 -209366.68 0 -209366.68 499774.36 1900.9077 -178.38705 -1022.3647 1633.7568 221.11398 271.51779 95 36432 0 227.26647 -209366.7 0 -209366.7 499774.36 1897.3534 -194.08974 -1021.4642 1643.6792 225.12176 256.38225 96 36432 0 220.64913 -209366.72 0 -209366.72 499774.36 1893.8976 -210.42711 -1021.5231 1654.7039 229.87301 241.37639 97 36432 0 219.35372 -209366.73 0 -209366.73 499774.36 1892.82 -213.89288 -1020.866 1656.3288 231.35537 238.96667 98 36432 0 218.69198 -209366.74 0 -209366.74 499774.36 1892.1734 -215.69933 -1020.3981 1656.9383 232.36452 237.80357 99 36432 0 218.10462 -209366.74 0 -209366.74 499774.36 1891.7653 -217.14871 -1020.3027 1657.3079 233.74528 237.2611 100 36432 0 217.92762 -209366.75 0 -209366.75 499774.36 1891.7199 -217.79854 -1020.1385 1657.5086 234.53492 236.91237 101 36432 0 217.74418 -209366.75 0 -209366.75 499774.36 1891.7906 -218.17289 -1020.3852 1657.7437 235.08044 236.60593 102 36432 0 217.57052 -209366.75 0 -209366.75 499774.36 1891.8172 -218.40125 -1020.7044 1657.7907 235.60344 236.50763 103 36432 0 217.54118 -209366.75 0 -209366.75 499774.36 1891.7758 -218.50223 -1020.65 1657.6602 235.93048 236.32921 104 36432 0 217.50334 -209366.75 0 -209366.75 499774.36 1891.7058 -218.49098 -1020.7048 1657.5469 236.0808 236.31819 105 36432 0 217.46938 -209366.75 0 -209366.75 499774.36 1891.6064 -218.4516 -1020.7467 1657.4136 236.22407 236.27672 106 36432 0 217.45731 -209366.75 0 -209366.75 499774.36 1891.5121 -218.23858 -1020.9016 1657.1624 236.4751 236.18922 107 36432 0 217.49866 -209366.75 0 -209366.75 499774.36 1891.4707 -218.02861 -1020.9461 1656.9463 236.66268 236.07015 108 36432 0 217.50748 -209366.75 0 -209366.75 499774.36 1891.4828 -217.90069 -1021.0597 1656.867 236.75907 236.00245 109 36432 0 217.56777 -209366.75 0 -209366.75 499774.36 1891.51 -217.61214 -1021.1946 1656.6391 236.96208 235.77575 110 36432 0 217.62686 -209366.75 0 -209366.75 499774.36 1891.522 -217.31894 -1021.3225 1656.3772 237.18123 235.53254 111 36432 0 217.62963 -209366.75 0 -209366.75 499774.36 1891.4933 -217.24204 -1021.3624 1656.2615 237.26655 235.4471 112 36432 0 217.60676 -209366.75 0 -209366.75 499774.36 1891.4218 -217.23881 -1021.3627 1656.1575 237.32762 235.36624 113 36432 0 217.58545 -209366.75 0 -209366.75 499774.36 1891.3795 -217.23422 -1021.3889 1656.098 237.36759 235.27981 114 36432 0 217.54511 -209366.75 0 -209366.75 499774.36 1891.2931 -217.17693 -1021.4808 1655.9394 237.46671 234.96321 115 36432 0 217.51333 -209366.75 0 -209366.75 499774.36 1891.1551 -216.94452 -1021.6706 1655.5871 237.65236 234.06387 116 36432 0 217.4899 -209366.75 0 -209366.75 499774.36 1891.0626 -216.51365 -1022.0793 1655.2284 237.79085 232.7283 117 36432 0 217.52932 -209366.75 0 -209366.75 499774.36 1890.9933 -216.14788 -1022.2575 1654.959 237.84343 231.77229 118 36432 0 217.65886 -209366.75 0 -209366.75 499774.36 1890.8341 -215.4215 -1022.436 1654.3922 237.86619 229.98927 119 36432 0 217.7067 -209366.75 0 -209366.75 499774.36 1890.6195 -214.78385 -1022.7155 1653.8716 237.87989 228.22404 120 36432 0 217.66295 -209366.75 0 -209366.75 499774.36 1890.4319 -214.51203 -1022.9311 1653.6055 237.91761 227.16056 121 36432 0 217.64418 -209366.75 0 -209366.75 499774.36 1890.3795 -214.47788 -1022.9691 1653.5368 237.94339 226.76172 122 36432 0 217.60213 -209366.75 0 -209366.75 499774.36 1890.3489 -214.50757 -1023.0349 1653.5526 237.96537 226.47778 123 36432 0 217.55339 -209366.75 0 -209366.75 499774.36 1890.324 -214.56072 -1023.1031 1653.5879 237.98384 226.18046 124 36432 0 217.52129 -209366.75 0 -209366.75 499774.36 1890.3068 -214.61619 -1023.1267 1653.6269 237.9869 225.844 125 36432 0 217.51444 -209366.75 0 -209366.75 499774.36 1890.2976 -214.64651 -1023.1077 1653.6548 237.97762 225.62842 126 36432 0 217.49721 -209366.75 0 -209366.75 499774.36 1890.2806 -214.71585 -1023.0731 1653.7115 237.96624 225.15709 127 36432 0 217.48006 -209366.75 0 -209366.75 499774.36 1890.2683 -214.79064 -1023.0374 1653.7803 237.95745 224.6595 128 36432 0 217.47522 -209366.75 0 -209366.75 499774.36 1890.2719 -214.81475 -1023.0315 1653.8086 237.963 224.53842 129 36432 0 217.44414 -209366.75 0 -209366.75 499774.36 1890.2849 -214.90431 -1023.0482 1653.8859 238.01195 224.23774 130 36432 0 217.4046 -209366.75 0 -209366.75 499774.36 1890.2806 -214.9853 -1023.0815 1653.9404 238.04844 223.99534 131 36432 0 217.36789 -209366.75 0 -209366.75 499774.36 1890.2693 -215.07058 -1023.095 1653.9954 238.07604 223.68733 132 36432 0 217.36888 -209366.75 0 -209366.75 499774.36 1890.2619 -215.12879 -1023.0264 1654.0147 238.08065 223.27614 133 36432 0 217.34519 -209366.75 0 -209366.75 499774.36 1890.2549 -215.23577 -1022.9836 1654.0708 238.09276 222.58479 134 36432 0 217.29484 -209366.75 0 -209366.75 499774.36 1890.2591 -215.31866 -1023.056 1654.1516 238.117 222.1812 135 36432 0 217.26782 -209366.75 0 -209366.75 499774.36 1890.2743 -215.3977 -1023.0731 1654.2265 238.15116 221.73765 136 36432 0 217.28045 -209366.75 0 -209366.75 499774.36 1890.2885 -215.42705 -1023.0201 1654.2352 238.17199 221.49851 137 36432 0 217.26125 -209366.75 0 -209366.75 499774.36 1890.2944 -215.48251 -1023.0282 1654.2653 238.2076 221.18025 138 36432 0 217.21014 -209366.75 0 -209366.75 499774.36 1890.2794 -215.54862 -1023.1004 1654.3103 238.24152 220.89604 139 36432 0 217.18427 -209366.75 0 -209366.75 499774.36 1890.2676 -215.60823 -1023.1066 1654.3345 238.26955 220.53188 140 36432 0 217.19845 -209366.75 0 -209366.75 499774.36 1890.276 -215.6326 -1023.0481 1654.3305 238.27835 220.19043 141 36432 0 217.17649 -209366.75 0 -209366.75 499774.36 1890.2903 -215.70055 -1023.0603 1654.3655 238.30235 219.46129 142 36432 0 217.12766 -209366.75 0 -209366.75 499774.36 1890.2906 -215.7896 -1023.118 1654.4202 238.34851 218.75274 143 36432 0 217.10765 -209366.75 0 -209366.75 499774.36 1890.2924 -215.84808 -1023.1214 1654.4512 238.39245 218.27317 144 36432 0 217.09991 -209366.75 0 -209366.75 499774.36 1890.2939 -215.88317 -1023.1111 1654.4624 238.42127 218.00201 145 36432 0 217.08058 -209366.75 0 -209366.75 499774.36 1890.29 -215.91413 -1023.1341 1654.4739 238.44728 217.82287 146 36432 0 217.03379 -209366.75 0 -209366.75 499774.36 1890.2804 -215.99969 -1023.1794 1654.5167 238.52587 217.17643 147 36432 0 216.97942 -209366.75 0 -209366.75 499774.36 1890.2705 -216.11523 -1023.217 1654.5687 238.62824 216.26023 148 36432 0 216.95658 -209366.75 0 -209366.75 499774.36 1890.2697 -216.18615 -1023.2138 1654.5931 238.68269 215.62025 149 36432 0 216.95956 -209366.75 0 -209366.75 499774.36 1890.2802 -216.18544 -1023.2161 1654.5948 238.66891 215.41216 150 36432 0 216.96153 -209366.75 0 -209366.75 499774.36 1890.2842 -216.18267 -1023.2169 1654.5944 238.66227 215.22581 151 36432 0 216.96119 -209366.75 0 -209366.75 499774.36 1890.2861 -216.18375 -1023.2188 1654.5964 238.66242 215.06378 152 36432 0 216.95725 -209366.75 0 -209366.75 499774.36 1890.2911 -216.19745 -1023.2219 1654.6035 238.67471 214.60935 153 36432 0 216.90263 -209366.75 0 -209366.75 499774.36 1890.2844 -216.32043 -1023.2561 1654.6409 238.7795 212.49765 154 36432 0 216.70955 -209366.75 0 -209366.75 499774.36 1890.2503 -216.66908 -1023.4526 1654.8075 239.08175 207.63177 155 36432 0 216.12826 -209366.75 0 -209366.75 499774.36 1890.1243 -217.77857 -1023.961 1655.3773 240.08331 192.90794 156 36432 0 215.68078 -209366.75 0 -209366.75 499774.36 1890.0254 -218.69423 -1024.2889 1655.8439 240.93607 180.43938 157 36432 0 215.66404 -209366.75 0 -209366.75 499774.36 1890.0435 -218.71601 -1024.3354 1655.849 240.95006 180.28154 158 36432 0 215.66158 -209366.75 0 -209366.75 499774.36 1890.0638 -218.75045 -1024.3286 1655.8438 240.97345 180.2693 159 36432 0 215.64717 -209366.75 0 -209366.75 499774.36 1890.0907 -218.7916 -1024.3575 1655.85 241.00275 180.24945 160 36432 0 215.63263 -209366.75 0 -209366.75 499774.36 1890.1226 -218.85766 -1024.3671 1655.854 241.05705 180.22007 161 36432 0 215.63114 -209366.75 0 -209366.75 499774.36 1890.1373 -218.89331 -1024.3506 1655.8435 241.10747 180.17496 162 36432 0 215.62367 -209366.75 0 -209366.75 499774.36 1890.1666 -218.92931 -1024.3663 1655.8372 241.17214 180.09639 163 36432 0 215.62459 -209366.75 0 -209366.75 499774.36 1890.1782 -218.93762 -1024.3668 1655.8386 241.19807 180.03954 164 36432 0 215.62655 -209366.75 0 -209366.75 499774.36 1890.1833 -218.93509 -1024.3686 1655.8406 241.21295 179.97098 165 36432 0 215.62834 -209366.75 0 -209366.75 499774.36 1890.1862 -218.92537 -1024.3758 1655.842 241.22023 179.89965 166 36432 0 215.64151 -209366.75 0 -209366.75 499774.36 1890.173 -218.89488 -1024.3536 1655.8406 241.23805 179.67935 167 36432 0 215.6521 -209366.75 0 -209366.75 499774.36 1890.1581 -218.85574 -1024.346 1655.8433 241.26149 179.38956 168 36432 0 215.64592 -209366.75 0 -209366.75 499774.36 1890.1589 -218.84926 -1024.3719 1655.8496 241.2687 179.3194 169 36432 0 215.6412 -209366.75 0 -209366.75 499774.36 1890.1628 -218.84891 -1024.3903 1655.8542 241.28166 179.24443 170 36432 0 215.64917 -209366.75 0 -209366.75 499774.36 1890.167 -218.85023 -1024.3693 1655.8495 241.29248 179.18909 171 36432 0 215.65361 -209366.75 0 -209366.75 499774.36 1890.1777 -218.85286 -1024.364 1655.8492 241.31067 179.07938 172 36432 0 215.64764 -209366.75 0 -209366.75 499774.36 1890.1807 -218.85621 -1024.3816 1655.8554 241.31788 179.02893 173 36432 0 215.64473 -209366.75 0 -209366.75 499774.36 1890.1776 -218.86034 -1024.3831 1655.8594 241.32139 178.99795 174 36432 0 215.64067 -209366.75 0 -209366.75 499774.36 1890.1768 -218.86419 -1024.3906 1655.8694 241.33094 178.87012 175 36432 0 215.64304 -209366.75 0 -209366.75 499774.36 1890.178 -218.86709 -1024.3818 1655.8781 241.34789 178.67736 176 36432 0 215.64735 -209366.75 0 -209366.75 499774.36 1890.1812 -218.86797 -1024.3712 1655.8838 241.37002 178.51881 177 36432 0 215.64633 -209366.75 0 -209366.75 499774.36 1890.1933 -218.8621 -1024.3922 1655.9004 241.39962 178.25441 178 36432 0 215.64604 -209366.75 0 -209366.75 499774.36 1890.198 -218.85712 -1024.4028 1655.9087 241.40868 178.11414 179 36432 0 215.65084 -209366.75 0 -209366.75 499774.36 1890.1937 -218.85711 -1024.384 1655.909 241.41729 177.98852 180 36432 0 215.65085 -209366.75 0 -209366.75 499774.36 1890.1914 -218.85317 -1024.3857 1655.9145 241.42881 177.7299 181 36432 0 215.65244 -209366.75 0 -209366.75 499774.36 1890.1949 -218.85063 -1024.387 1655.9245 241.44288 177.47106 182 36432 0 215.6543 -209366.75 0 -209366.75 499774.36 1890.2005 -218.84869 -1024.3889 1655.9355 241.45575 177.29519 183 36432 0 215.65277 -209366.75 0 -209366.75 499774.36 1890.2135 -218.83994 -1024.4153 1655.95 241.47653 177.08365 184 36432 0 215.65608 -209366.75 0 -209366.75 499774.36 1890.2179 -218.83792 -1024.4118 1655.9544 241.49071 176.95706 185 36432 0 215.65783 -209366.75 0 -209366.75 499774.36 1890.2156 -218.8401 -1024.402 1655.9529 241.4918 176.9359 186 36432 0 215.65459 -209366.75 0 -209366.75 499774.36 1890.2125 -218.84272 -1024.406 1655.9544 241.49133 176.86974 187 36432 0 215.65569 -209366.75 0 -209366.75 499774.36 1890.2109 -218.84486 -1024.3989 1655.9534 241.49393 176.82758 188 36432 0 215.65797 -209366.75 0 -209366.75 499774.36 1890.2139 -218.84397 -1024.3961 1655.9536 241.49744 176.79943 189 36432 0 215.65608 -209366.75 0 -209366.75 499774.36 1890.222 -218.84195 -1024.4118 1655.9605 241.50179 176.71934 190 36432 0 215.65703 -209366.75 0 -209366.75 499774.36 1890.2447 -218.84279 -1024.4308 1655.9804 241.53039 176.35231 191 36432 0 215.6632 -209366.75 0 -209366.75 499774.36 1890.2461 -218.84752 -1024.409 1655.9834 241.55197 176.09261 192 36432 0 215.66704 -209366.75 0 -209366.75 499774.36 1890.2499 -218.85062 -1024.3982 1655.9971 241.59481 175.32604 193 36432 0 215.66502 -209366.75 0 -209366.75 499774.36 1890.2628 -218.85216 -1024.4155 1656.0117 241.61208 174.92989 194 36432 0 215.6669 -209366.75 0 -209366.75 499774.36 1890.2765 -218.85405 -1024.4218 1656.0249 241.62991 174.55519 195 36432 0 215.66982 -209366.75 0 -209366.75 499774.36 1890.2899 -218.84923 -1024.4312 1656.0342 241.64194 174.32165 196 36432 0 215.67265 -209366.75 0 -209366.75 499774.36 1890.2986 -218.84652 -1024.4341 1656.0402 241.64825 174.20351 197 36432 0 215.67631 -209366.75 0 -209366.75 499774.36 1890.3053 -218.84542 -1024.431 1656.0523 241.65873 173.92951 198 36432 0 215.67835 -209366.75 0 -209366.75 499774.36 1890.3137 -218.84408 -1024.4345 1656.0677 241.67574 173.50215 199 36432 0 215.67912 -209366.75 0 -209366.75 499774.36 1890.3228 -218.84181 -1024.4436 1656.0726 241.68831 173.17323 200 36432 0 215.68224 -209366.75 0 -209366.75 499774.36 1890.3298 -218.84213 -1024.4409 1656.0737 241.69309 172.87387 201 36432 0 215.68134 -209366.75 0 -209366.75 499774.36 1890.3354 -218.84582 -1024.4455 1656.0803 241.69344 172.75601 202 36432 0 215.68021 -209366.75 0 -209366.75 499774.36 1890.3412 -218.84707 -1024.4535 1656.0857 241.69587 172.6652 203 36432 0 215.68311 -209366.75 0 -209366.75 499774.36 1890.3447 -218.84763 -1024.4477 1656.0868 241.69939 172.58504 204 36432 0 215.68459 -209366.75 0 -209366.75 499774.36 1890.3505 -218.8512 -1024.4455 1656.0891 241.70479 172.45439 205 36432 0 215.6731 -209366.75 0 -209366.75 499774.36 1890.3678 -218.87017 -1024.4783 1656.106 241.727 171.93379 206 36432 0 215.66744 -209366.75 0 -209366.75 499774.36 1890.3901 -218.88943 -1024.4983 1656.1228 241.75267 171.29471 207 36432 0 215.67724 -209366.75 0 -209366.75 499774.36 1890.4055 -218.89266 -1024.4812 1656.1261 241.76292 170.93364 208 36432 0 215.68723 -209366.75 0 -209366.75 499774.36 1890.4138 -218.88188 -1024.4702 1656.1237 241.7545 170.85401 209 36432 0 215.69124 -209366.75 0 -209366.75 499774.36 1890.418 -218.87454 -1024.4698 1656.1265 241.7449 170.77331 210 36432 0 215.68909 -209366.75 0 -209366.75 499774.36 1890.4186 -218.87036 -1024.481 1656.1307 241.73697 170.69515 211 36432 0 215.69221 -209366.75 0 -209366.75 499774.36 1890.4192 -218.86016 -1024.4825 1656.129 241.72572 170.53886 212 36432 0 215.69588 -209366.75 0 -209366.75 499774.36 1890.4189 -218.85557 -1024.4757 1656.1274 241.72415 170.44118 213 36432 0 215.69513 -209366.75 0 -209366.75 499774.36 1890.4205 -218.85308 -1024.482 1656.1291 241.72402 170.35574 214 36432 0 215.6958 -209366.75 0 -209366.75 499774.36 1890.4235 -218.8534 -1024.4827 1656.1314 241.72485 170.28746 215 36432 0 215.69811 -209366.75 0 -209366.75 499774.36 1890.437 -218.85748 -1024.4852 1656.137 241.7292 170.01412 216 36432 0 215.70034 -209366.75 0 -209366.75 499774.36 1890.4705 -218.86932 -1024.5001 1656.1508 241.73988 169.30718 217 36432 0 215.69839 -209366.75 0 -209366.75 499774.36 1890.481 -218.87488 -1024.511 1656.1559 241.74352 169.02525 218 36432 0 215.69683 -209366.75 0 -209366.75 499774.36 1890.4795 -218.87586 -1024.5131 1656.1554 241.74278 168.92167 219 36432 0 215.69848 -209366.75 0 -209366.75 499774.36 1890.4778 -218.87351 -1024.5088 1656.1525 241.73861 168.85283 220 36432 0 215.70226 -209366.75 0 -209366.75 499774.36 1890.4767 -218.86567 -1024.5043 1656.1478 241.72822 168.68497 221 36432 0 215.70482 -209366.75 0 -209366.75 499774.36 1890.4788 -218.85473 -1024.5096 1656.1471 241.7159 168.45868 222 36432 0 215.70712 -209366.75 0 -209366.75 499774.36 1890.4859 -218.84768 -1024.5169 1656.1512 241.71147 168.32793 223 36432 0 215.70966 -209366.75 0 -209366.75 499774.36 1890.492 -218.84582 -1024.5172 1656.1532 241.71241 168.28143 224 36432 0 215.71146 -209366.75 0 -209366.75 499774.36 1890.5008 -218.84501 -1024.5215 1656.1575 241.71466 168.19152 225 36432 0 215.70946 -209366.75 0 -209366.75 499774.36 1890.4996 -218.84726 -1024.524 1656.1579 241.71544 168.1688 226 36432 0 215.70773 -209366.75 0 -209366.75 499774.36 1890.4977 -218.85047 -1024.5241 1656.1568 241.71629 168.14296 227 36432 0 215.70731 -209366.75 0 -209366.75 499774.36 1890.4975 -218.85258 -1024.523 1656.1559 241.71625 168.10749 228 36432 0 215.70731 -209366.75 0 -209366.75 499774.36 1890.5002 -218.85701 -1024.5213 1656.156 241.71701 168.00448 229 36432 0 215.70471 -209366.75 0 -209366.75 499774.36 1890.5107 -218.86707 -1024.5295 1656.1609 241.71904 167.7197 230 36432 0 215.70298 -209366.75 0 -209366.75 499774.36 1890.5333 -218.87824 -1024.5462 1656.1703 241.72105 167.18702 231 36432 0 215.70794 -209366.75 0 -209366.75 499774.36 1890.5745 -218.88609 -1024.5646 1656.1828 241.7201 166.21609 232 36432 0 215.7156 -209366.75 0 -209366.75 499774.36 1890.6519 -218.89531 -1024.6098 1656.2063 241.71333 164.23693 233 36432 0 215.71445 -209366.75 0 -209366.75 499774.36 1890.6698 -218.89578 -1024.6306 1656.2123 241.70705 163.59365 234 36432 0 215.71326 -209366.75 0 -209366.75 499774.36 1890.6669 -218.88397 -1024.6432 1656.2066 241.68194 162.92573 235 36432 0 215.72531 -209366.75 0 -209366.75 499774.36 1890.6717 -218.85861 -1024.6372 1656.1961 241.64787 162.31601 236 36432 0 215.73977 -209366.75 0 -209366.75 499774.36 1890.686 -218.8316 -1024.6351 1656.1932 241.61892 161.88509 237 36432 0 215.73997 -209366.75 0 -209366.75 499774.36 1890.6965 -218.82306 -1024.6535 1656.2018 241.61163 161.73662 238 36432 0 215.74196 -209366.75 0 -209366.75 499774.36 1890.7024 -218.8192 -1024.6573 1656.2042 241.60953 161.70111 239 36432 0 215.74266 -209366.75 0 -209366.75 499774.36 1890.7037 -218.81871 -1024.657 1656.2048 241.60928 161.6838 240 36432 0 215.74048 -209366.75 0 -209366.75 499774.36 1890.7016 -218.82108 -1024.6591 1656.2044 241.60912 161.65292 241 36432 0 215.73844 -209366.75 0 -209366.75 499774.36 1890.7019 -218.82419 -1024.6624 1656.2019 241.60385 161.5363 242 36432 0 215.74096 -209366.75 0 -209366.75 499774.36 1890.7067 -218.82471 -1024.6591 1656.2011 241.5983 161.43884 243 36432 0 215.74024 -209366.75 0 -209366.75 499774.36 1890.7104 -218.82448 -1024.6652 1656.2045 241.59542 161.39024 244 36432 0 215.74184 -209366.75 0 -209366.75 499774.36 1890.7149 -218.8232 -1024.6661 1656.2061 241.5912 161.33947 245 36432 0 215.74269 -209366.75 0 -209366.75 499774.36 1890.7183 -218.82152 -1024.6687 1656.2072 241.58611 161.26907 246 36432 0 215.74304 -209366.75 0 -209366.75 499774.36 1890.7231 -218.81686 -1024.6771 1656.2067 241.56898 160.94773 247 36432 0 215.74905 -209366.75 0 -209366.75 499774.36 1890.7392 -218.80522 -1024.6868 1656.2028 241.52896 160.22113 248 36432 0 215.75282 -209366.75 0 -209366.75 499774.36 1890.7558 -218.79331 -1024.704 1656.201 241.48453 159.42119 249 36432 0 215.75178 -209366.75 0 -209366.75 499774.36 1890.7641 -218.79305 -1024.7157 1656.2051 241.47177 159.15513 250 36432 0 215.75377 -209366.75 0 -209366.75 499774.36 1890.7855 -218.79375 -1024.7305 1656.2132 241.45513 158.88814 251 36432 0 215.75441 -209366.75 0 -209366.75 499774.36 1890.798 -218.79775 -1024.737 1656.2184 241.44179 158.66947 252 36432 0 215.75203 -209366.75 0 -209366.75 499774.36 1890.7916 -218.80193 -1024.7336 1656.2165 241.44223 158.66151 253 36432 0 215.74883 -209366.75 0 -209366.75 499774.36 1890.7868 -218.80665 -1024.7337 1656.2138 241.4417 158.64671 254 36432 0 215.749 -209366.75 0 -209366.75 499774.36 1890.7866 -218.80766 -1024.732 1656.213 241.44089 158.63868 255 36432 0 215.7489 -209366.75 0 -209366.75 499774.36 1890.7874 -218.81019 -1024.7305 1656.2124 241.43897 158.61083 256 36432 0 215.74776 -209366.75 0 -209366.75 499774.36 1890.7887 -218.81274 -1024.7327 1656.213 241.43681 158.57696 257 36432 0 215.74363 -209366.75 0 -209366.75 499774.36 1890.796 -218.8228 -1024.7423 1656.2163 241.42613 158.38983 258 36432 0 215.74183 -209366.75 0 -209366.75 499774.36 1890.8027 -218.83012 -1024.7471 1656.2181 241.41592 158.21784 259 36432 0 215.74354 -209366.75 0 -209366.75 499774.36 1890.8035 -218.82861 -1024.7443 1656.2169 241.41401 158.19248 260 36432 0 215.74634 -209366.75 0 -209366.75 499774.36 1890.8029 -218.8214 -1024.7425 1656.2148 241.41149 158.15452 261 36432 0 215.74771 -209366.75 0 -209366.75 499774.36 1890.802 -218.81586 -1024.743 1656.214 241.40912 158.12077 262 36432 0 215.74699 -209366.75 0 -209366.75 499774.36 1890.8019 -218.81602 -1024.7449 1656.2149 241.40846 158.11399 263 36432 0 215.74678 -209366.75 0 -209366.75 499774.36 1890.8023 -218.81575 -1024.7462 1656.2157 241.4071 158.09955 264 36432 0 215.74706 -209366.75 0 -209366.75 499774.36 1890.8028 -218.81508 -1024.7465 1656.2161 241.40489 158.07605 265 36432 0 215.74795 -209366.75 0 -209366.75 499774.36 1890.8036 -218.81337 -1024.7464 1656.2159 241.40062 158.02311 266 36432 0 215.74899 -209366.75 0 -209366.75 499774.36 1890.8055 -218.80945 -1024.7491 1656.2162 241.39052 157.89098 267 36432 0 215.75171 -209366.75 0 -209366.75 499774.36 1890.8123 -218.79815 -1024.759 1656.218 241.36011 157.47301 268 36432 0 215.75428 -209366.75 0 -209366.75 499774.36 1890.8213 -218.79221 -1024.7663 1656.2202 241.33589 157.10405 269 36432 0 215.75498 -209366.75 0 -209366.75 499774.36 1890.8406 -218.78708 -1024.7885 1656.2261 241.28714 156.35038 270 36432 0 215.75592 -209366.75 0 -209366.75 499774.36 1890.8793 -218.78079 -1024.8307 1656.2361 241.18846 154.83334 271 36432 0 215.75715 -209366.75 0 -209366.75 499774.36 1890.8848 -218.78258 -1024.8308 1656.2353 241.1735 154.6212 272 36432 0 215.75668 -209366.75 0 -209366.75 499774.36 1890.8871 -218.7891 -1024.8279 1656.2338 241.16697 154.55028 273 36432 0 215.75369 -209366.75 0 -209366.75 499774.36 1890.8884 -218.79649 -1024.8308 1656.235 241.16489 154.51647 274 36432 0 215.75031 -209366.75 0 -209366.75 499774.36 1890.8909 -218.80633 -1024.8336 1656.2366 241.16218 154.47343 275 36432 0 215.75091 -209366.75 0 -209366.75 499774.36 1890.8931 -218.8082 -1024.8322 1656.2358 241.16086 154.45273 276 36432 0 215.75029 -209366.75 0 -209366.75 499774.36 1890.894 -218.80888 -1024.8343 1656.2357 241.16064 154.43747 277 36432 0 215.74998 -209366.75 0 -209366.75 499774.36 1890.8949 -218.80921 -1024.8358 1656.2355 241.15981 154.41857 278 36432 0 215.75006 -209366.75 0 -209366.75 499774.36 1890.8957 -218.80932 -1024.8362 1656.2351 241.15887 154.40381 279 36432 0 215.75015 -209366.75 0 -209366.75 499774.36 1890.8959 -218.80939 -1024.836 1656.235 241.15833 154.39904 280 36432 0 215.75016 -209366.75 0 -209366.75 499774.36 1890.8965 -218.8099 -1024.8361 1656.235 241.15572 154.37534 281 36432 0 215.74988 -209366.75 0 -209366.75 499774.36 1890.8969 -218.81024 -1024.837 1656.2351 241.15395 154.35588 282 36432 0 215.74954 -209366.75 0 -209366.75 499774.36 1890.8997 -218.8107 -1024.8404 1656.2352 241.14427 154.24985 283 36432 0 215.74991 -209366.75 0 -209366.75 499774.36 1890.9506 -218.81294 -1024.8879 1656.2348 240.98142 152.44976 284 36432 0 215.74951 -209366.75 0 -209366.75 499774.36 1891.0252 -218.81512 -1024.9615 1656.2373 240.73536 149.71394 285 36432 0 215.74705 -209366.75 0 -209366.75 499774.36 1891.0468 -218.81595 -1024.9898 1656.2434 240.65175 148.75887 286 36432 0 215.74708 -209366.75 0 -209366.75 499774.36 1891.0486 -218.81601 -1024.9913 1656.2453 240.64008 148.62053 287 36432 0 215.74804 -209366.75 0 -209366.75 499774.36 1891.0455 -218.81581 -1024.9856 1656.2514 240.63077 148.50147 288 36432 0 215.74663 -209366.75 0 -209366.75 499774.36 1891.0428 -218.81586 -1024.9871 1656.2635 240.62687 148.4189 289 36432 0 215.74753 -209366.75 0 -209366.75 499774.36 1891.0412 -218.81601 -1024.9827 1656.2776 240.62305 148.33311 290 36432 0 215.74789 -209366.75 0 -209366.75 499774.36 1891.0411 -218.81641 -1024.981 1656.2805 240.62243 148.31632 291 36432 0 215.74708 -209366.75 0 -209366.75 499774.36 1891.0406 -218.81725 -1024.9822 1656.2807 240.62306 148.31404 292 36432 0 215.74705 -209366.75 0 -209366.75 499774.36 1891.0405 -218.81765 -1024.9817 1656.2796 240.62359 148.3081 293 36432 0 215.74705 -209366.75 0 -209366.75 499774.36 1891.0405 -218.81765 -1024.9817 1656.2796 240.62359 148.3081 Loop time of 223.695 on 2 procs for 293 steps with 36432 atoms 61.8% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -209356.582526671 -209366.751536242 -209366.751536242 Force two-norm initial, final = 3.1957271 0.00053059697 Force max component initial, final = 0.20724866 1.8207423e-05 Final line search alpha, max atom move = 0.03125 5.6898195e-07 Iterations, force evaluations = 293 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175 | 175.04 | 175.08 | 0.3 | 78.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 43.011 | 43.162 | 43.313 | 2.3 | 19.30 Output | 0.056445 | 0.063793 | 0.07114 | 2.9 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.433 | | | 2.43 Nlocal: 18216 ave 18216 max 18216 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 22960.5 ave 22962 max 22959 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 1.83242e+06 ave 1.83289e+06 max 1.83194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 3664836 Ave neighs/atom = 100.59387 Neighbor list builds = 0 Dangerous builds = 0 Setting up cg style minimization ... Unit style : metal Current step : 293 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) = 28.12 | 28.12 | 28.12 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 293 36432 0 215.74705 -209366.75 0 -209366.75 499774.36 1891.0405 -218.81765 -1024.9817 1656.2796 240.62359 148.3081 294 36432 0 123.76995 -209366.85 0 -209366.85 499791.47 1514.5784 -221.47312 -921.79544 1659.0557 -180.23382 -89.560831 295 36432 0 53.358709 -209366.93 0 -209366.93 499804.53 1147.2771 -203.4843 -783.71662 1650.6416 72.797165 32.009413 296 36432 0 15.531059 -209367.01 0 -209367.01 499811.48 810.03236 -154.84293 -608.59625 1622.1394 -131.70836 -68.249319 297 36432 0 1.7678498 -209367.07 0 -209367.07 499813.93 564.71827 -106.92121 -452.49351 1576.4714 220.29641 111.98289 298 36432 0 -4.9773768 -209367.12 0 -209367.12 499815.05 376.00454 -65.675801 -325.26087 1523.8818 -36.613579 -19.406151 299 36432 0 -2.0994222 -209367.16 0 -209367.16 499814.39 273.79781 -39.555422 -240.54066 1455.3104 63.204326 32.376712 300 36432 0 -0.85206475 -209367.19 0 -209367.19 499814.03 205.73329 -23.911339 -184.37815 1381.0161 -131.93344 -67.554105 301 36432 0 -0.28767061 -209367.22 0 -209367.22 499813.81 147.1469 -12.718254 -135.29166 1302.8926 106.34321 54.711917 302 36432 0 -0.2733113 -209367.25 0 -209367.25 499813.68 107.30593 -5.671207 -102.45465 1222.5201 -37.179297 -18.792584 303 36432 0 -0.53996414 -209367.28 0 -209367.28 499813.61 85.022102 -3.5915339 -83.05046 1137.5299 77.396936 40.058712 304 36432 0 -0.63952148 -209367.3 0 -209367.3 499813.51 73.294351 -2.5143742 -72.698541 1051.8649 -154.52705 -79.034194 305 36432 0 -0.6416553 -209367.32 0 -209367.32 499813.38 59.804484 -1.7602979 -59.969152 964.96162 -16.166063 -7.9707858 306 36432 0 -0.44955993 -209367.34 0 -209367.34 499813.23 53.565614 -1.6039765 -53.310318 876.82372 64.932364 33.639247 307 36432 0 -0.42899831 -209367.36 0 -209367.36 499813.1 50.993671 -1.4293195 -50.851346 789.36479 -209.44809 -107.46289 308 36432 0 -0.40089855 -209367.37 0 -209367.37 499812.97 45.143659 -1.3420148 -45.00434 701.23903 -179.93384 -92.279818 309 36432 0 -0.3863007 -209367.38 0 -209367.38 499812.95 42.514471 -1.3824525 -42.290921 688.51523 -5.786468 -2.6791682 310 36432 0 -0.33415465 -209367.39 0 -209367.39 499812.82 36.609524 -1.1230698 -36.488919 600.32118 34.826866 17.972219 311 36432 0 -0.32413366 -209367.4 0 -209367.4 499812.75 35.30072 -1.0122961 -35.260825 556.50933 -97.215874 -49.797714 312 36432 0 -0.26493298 -209367.41 0 -209367.41 499812.61 28.355123 -0.81909025 -28.330832 468.07395 40.413279 21.307039 313 36432 0 -0.23147649 -209367.42 0 -209367.42 499812.48 24.344058 -0.61077912 -24.427708 380.15064 -95.415397 -49.404698 314 36432 0 -0.1779537 -209367.43 0 -209367.43 499812.34 18.047616 -0.42034313 -18.161134 291.77512 -19.248785 -10.381819 315 36432 0 -0.14579984 -209367.43 0 -209367.43 499812.3 15.870873 -0.394493 -15.91378 269.55081 60.713631 31.900616 316 36432 0 -0.087473647 -209367.43 0 -209367.43 499812.16 11.313261 -0.34521726 -11.230465 181.38437 -9.602771 -2.5674508 317 36432 0 -0.093346888 -209367.43 0 -209367.43 499812.1 7.5708024 -0.22055182 -7.6302912 137.18829 72.613853 29.852987 318 36432 0 -0.11520451 -209367.44 0 -209367.44 499811.98 2.029771 0.012491466 -2.387876 49.00376 61.285595 13.180732 319 36432 0 -0.10397348 -209367.44 0 -209367.44 499811.97 2.4979362 0.0067598288 -2.8166164 48.383796 19.341716 -2.5957855 320 36432 0 -0.084183536 -209367.44 0 -209367.44 499811.97 2.719219 0.0084418943 -2.9802115 47.36272 -0.74831871 -6.6073697 321 36432 0 0.01009576 -209367.44 0 -209367.44 499811.94 2.6083132 0.0080292424 -2.5860552 41.646834 1.4865163 13.463442 322 36432 0 0.19029611 -209367.44 0 -209367.44 499811.87 1.8744911 -0.1103431 -1.1932597 19.588433 -19.393241 2.3796028 323 36432 0 0.21061456 -209367.44 0 -209367.44 499811.85 1.0895416 -0.18840839 -0.26928952 8.5878928 -4.5247364 2.2120783 324 36432 0 0.14764898 -209367.44 0 -209367.44 499811.87 0.91360886 -0.19624736 -0.27441455 8.4164331 0.27462502 2.2360709 325 36432 0 0.079042483 -209367.44 0 -209367.44 499811.88 0.77622359 -0.19274914 -0.346347 8.1608018 -0.24117046 0.17663066 326 36432 0 -0.29903022 -209367.44 0 -209367.44 499811.94 -0.22172437 0.010304409 -0.6856707 5.4407158 3.5787284 -0.33704832 327 36432 0 -0.51261985 -209367.44 0 -209367.44 499811.98 -0.90039387 0.26733903 -0.9048047 2.7091713 0.77216397 -2.2200483 328 36432 0 -0.2858654 -209367.44 0 -209367.44 499811.94 -0.55003731 0.32705574 -0.63461464 2.5947137 -0.074775297 -0.52426105 329 36432 0 -0.25416047 -209367.44 0 -209367.44 499811.93 -0.49796093 0.32569568 -0.59021616 2.5709033 -0.015154992 -0.39377239 330 36432 0 -0.25416047 -209367.44 0 -209367.44 499811.93 -0.49796093 0.32569568 -0.59021616 2.5709033 -0.015154992 -0.39377239 Loop time of 23.9443 on 2 procs for 37 steps with 36432 atoms 62.2% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -209366.751536242 -209367.436223732 -209367.436223732 Force two-norm initial, final = 850.15559 0.73111539 Force max component initial, final = 589.88106 0.5425486 Final line search alpha, max atom move = 2.2499424e-08 1.2207031e-08 Iterations, force evaluations = 37 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.627 | 18.648 | 18.67 | 0.5 | 77.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.4418 | 4.4926 | 4.5434 | 2.4 | 18.76 Output | 0.0064285 | 0.0068166 | 0.0072047 | 0.5 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7964 | | | 3.33 Nlocal: 18216 ave 18252 max 18180 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 22966 ave 22995 max 22937 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 1.82909e+06 ave 1.83644e+06 max 1.82173e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 3658176 Ave neighs/atom = 100.41107 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:04:09