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_WangXuQian_2021_AuRh__SM_066295357485_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 2 Aug 2023 # Reading data file ... triclinic box = (0 0 0) to (83.783353 125.05406 26.866588) with tilt (0 -0.43164868 0) 1 by 2 by 1 MPI processor grid reading atoms ... 20520 atoms reading velocities ... 20520 velocities read_data CPU = 0.074 seconds Changing box ... triclinic box = (0 0 0) to (83.783353 125.05406 26.866588) with tilt (0 -0.43164868 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_066295357485_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 = 9.3498742 ghost atom cutoff = 9.3498742 binsize = 4.6749371, bins = 19 27 6 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) = 18.96 | 18.96 | 18.96 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 20520 0 687.63566 -117888.09 0 -117888.09 281493.28 3158.3092 864.05302 -1959.4552 1522.1657 177.02983 310.27088 1 20520 0 655.14515 -117888.82 0 -117888.82 281493.28 3141.099 815.8653 -1991.5289 1561.1308 183.63835 316.9748 2 20520 0 629.72364 -117889.35 0 -117889.35 281493.28 3120.5354 770.0176 -2001.3821 1591.1043 190.16105 322.17344 3 20520 0 608.955 -117889.75 0 -117889.75 281493.28 3102.8394 727.81956 -2003.794 1616.4709 199.1593 329.39066 4 20520 0 585.66848 -117890.13 0 -117890.13 281493.28 3082.2315 672.84937 -1998.0754 1648.0633 203.02056 327.64665 5 20520 0 563.06442 -117890.42 0 -117890.42 281493.28 3066.4277 623.42204 -2000.6565 1678.6522 201.57915 320.35808 6 20520 0 536.63672 -117890.74 0 -117890.74 281493.28 3040.5635 554.94004 -1985.5934 1715.3658 200.8201 313.20217 7 20520 0 483.31802 -117891.24 0 -117891.24 281493.28 2989.7725 421.42087 -1961.2393 1785.7757 197.35049 298.96065 8 20520 0 450.05196 -117891.77 0 -117891.77 281493.28 2955.3624 351.9262 -1957.1327 1819.6985 200.58342 299.38079 9 20520 0 424.86675 -117892.21 0 -117892.21 281493.28 2924.4621 297.35051 -1947.2123 1842.8693 212.21198 312.19031 10 20520 0 398.15386 -117892.59 0 -117892.59 281493.28 2896.7547 242.77476 -1945.0679 1873.2395 226.99562 328.21506 11 20520 0 358.83548 -117893.02 0 -117893.02 281493.28 2860.7369 154.60433 -1938.8348 1937.7511 264.08399 369.53387 12 20520 0 327.14228 -117893.25 0 -117893.25 281493.28 2831.2584 68.779775 -1918.6113 2005.9368 313.71454 425.06928 13 20520 0 295.46711 -117893.62 0 -117893.62 281493.28 2789.8955 -28.015406 -1875.4787 2058.3239 347.49756 467.76971 14 20520 0 263.51947 -117894.07 0 -117894.07 281493.28 2746.7308 -108.42544 -1847.747 2106.6037 362.37572 488.93245 15 20520 0 245.43179 -117894.46 0 -117894.46 281493.28 2730.9888 -128.72745 -1865.966 2124.2395 359.03277 481.14695 16 20520 0 229.56422 -117894.72 0 -117894.72 281493.28 2714.6117 -150.78498 -1875.134 2142.1604 344.92457 462.2039 17 20520 0 215.6353 -117894.94 0 -117894.94 281493.28 2693.972 -172.61327 -1874.4528 2163.0188 338.84567 454.46734 18 20520 0 210.26642 -117895.05 0 -117895.05 281493.28 2684.4057 -182.67014 -1870.9363 2168.2788 341.43912 459.24848 19 20520 0 193.98361 -117895.19 0 -117895.19 281493.28 2659.0804 -220.25927 -1856.8703 2192.3511 344.09042 470.77206 20 20520 0 165.45707 -117895.4 0 -117895.4 281493.28 2618.9692 -298.26912 -1824.3289 2251.0737 352.03918 489.68997 21 20520 0 146.88779 -117895.7 0 -117895.7 281493.28 2608.0675 -343.56475 -1823.8394 2289.9266 350.96886 488.99957 22 20520 0 136.52766 -117895.86 0 -117895.86 281493.28 2605.8039 -363.1076 -1833.1133 2306.5547 343.05764 481.66212 23 20520 0 129.80481 -117895.98 0 -117895.98 281493.28 2602.0213 -386.56821 -1826.0387 2324.9662 337.10448 474.08891 24 20520 0 113.73886 -117896.12 0 -117896.12 281493.28 2590.7965 -436.62175 -1812.9582 2359.6459 326.38386 460.25774 25 20520 0 94.53921 -117896.26 0 -117896.26 281493.28 2573.3358 -500.59703 -1789.1212 2404.0573 317.53845 449.008 26 20520 0 80.144415 -117896.45 0 -117896.45 281493.28 2558.2706 -540.46329 -1777.3741 2435.1847 320.59947 453.92036 27 20520 0 64.921386 -117896.56 0 -117896.56 281493.28 2549.1642 -575.41358 -1778.9865 2469.0915 322.10231 457.86544 28 20520 0 56.701529 -117896.69 0 -117896.69 281493.28 2541.5518 -592.34347 -1779.1038 2481.4943 320.2589 457.47211 29 20520 0 54.518528 -117896.75 0 -117896.75 281493.28 2533.8506 -600.24299 -1770.052 2484.1751 319.79677 458.6502 30 20520 0 48.931231 -117896.8 0 -117896.8 281493.28 2526.8705 -610.99179 -1769.085 2493.7361 316.19938 458.5436 31 20520 0 29.414293 -117896.94 0 -117896.94 281493.28 2502.2956 -652.27872 -1761.774 2535.9632 308.75333 465.73119 32 20520 0 -9.1782779 -117897.2 0 -117897.2 281493.28 2458.7983 -736.94633 -1749.3868 2620.9973 297.68706 475.649 33 20520 0 -48.373987 -117897.45 0 -117897.45 281493.28 2416.9268 -830.82807 -1731.2207 2711.9239 289.63794 482.69642 34 20520 0 -93.127037 -117897.69 0 -117897.69 281493.28 2365.7608 -949.01749 -1696.1244 2823.7697 285.13201 492.07853 35 20520 0 -154.9501 -117897.91 0 -117897.91 281493.28 2302.4637 -1111.2545 -1656.0594 2979.6505 274.17464 495.51836 36 20520 0 -216.56768 -117898.28 0 -117898.28 281493.28 2247.3913 -1267.3263 -1629.7681 3120.7266 258.40996 486.53151 37 20520 0 -243.36916 -117898.5 0 -117898.5 281493.28 2221.103 -1341.5863 -1609.6242 3178.2064 254.90084 480.16803 38 20520 0 -273.64383 -117898.66 0 -117898.66 281493.28 2206.1357 -1417.493 -1609.5742 3236.5661 247.71072 469.84099 39 20520 0 -288.83741 -117898.75 0 -117898.75 281493.28 2198.8174 -1453.6128 -1611.7169 3260.4803 245.85271 467.20411 40 20520 0 -295.38077 -117898.85 0 -117898.85 281493.28 2190.441 -1472.0723 -1604.511 3265.4473 249.84698 471.95372 41 20520 0 -299.94115 -117898.9 0 -117898.9 281493.28 2189.6413 -1480.0239 -1609.4408 3269.4188 250.15604 473.37295 42 20520 0 -302.18847 -117898.92 0 -117898.92 281493.28 2191.9776 -1482.3537 -1616.1893 3271.4421 247.33746 471.88649 43 20520 0 -303.18852 -117898.94 0 -117898.94 281493.28 2191.1471 -1485.8903 -1614.8224 3271.4487 246.17971 471.3707 44 20520 0 -303.57771 -117898.95 0 -117898.95 281493.28 2189.3232 -1487.893 -1612.1634 3270.8927 246.61427 472.19245 45 20520 0 -305.7803 -117898.96 0 -117898.96 281493.28 2189.9467 -1490.863 -1616.4246 3272.5127 245.61539 472.64628 46 20520 0 -310.15753 -117898.99 0 -117898.99 281493.28 2185.6944 -1504.2283 -1611.9387 3274.9337 246.07642 475.45804 47 20520 0 -316.32544 -117899.01 0 -117899.01 281493.28 2184.5306 -1518.6394 -1614.8676 3281.1104 244.78168 476.05707 48 20520 0 -319.35168 -117899.04 0 -117899.04 281493.28 2186.3052 -1521.9898 -1622.3705 3285.2239 242.12733 474.05602 49 20520 0 -320.16326 -117899.05 0 -117899.05 281493.28 2184.8932 -1525.3949 -1619.9881 3286.8723 241.6043 472.95785 50 20520 0 -321.52854 -117899.06 0 -117899.06 281493.28 2181.4986 -1531.9952 -1614.089 3289.8582 241.71608 472.23817 51 20520 0 -327.83337 -117899.09 0 -117899.09 281493.28 2179.6561 -1546.4336 -1616.7226 3301.0551 239.60873 469.35229 52 20520 0 -331.51203 -117899.11 0 -117899.11 281493.28 2177.0381 -1556.9269 -1614.6473 3307.991 239.61369 468.43407 53 20520 0 -334.45235 -117899.12 0 -117899.12 281493.28 2176.1961 -1563.9679 -1615.5853 3313.3463 238.84639 467.54079 54 20520 0 -345.26838 -117899.16 0 -117899.16 281493.28 2172.2651 -1592.2494 -1615.8209 3333.0307 235.91422 464.38446 55 20520 0 -376.40747 -117899.21 0 -117899.21 281493.28 2158.1411 -1676.3525 -1611.011 3394.4861 225.69104 453.30198 56 20520 0 -409.81275 -117899.3 0 -117899.3 281493.28 2140.4983 -1762.4389 -1607.4976 3461.7971 209.96689 437.92371 57 20520 0 -445.18674 -117899.41 0 -117899.41 281493.28 2117.5388 -1852.4798 -1600.6192 3532.2278 193.96203 422.36907 58 20520 0 -451.94909 -117899.47 0 -117899.47 281493.28 2111.5435 -1870.2494 -1597.1413 3543.3943 192.48771 421.47679 59 20520 0 -455.08734 -117899.51 0 -117899.51 281493.28 2110.5206 -1879.3905 -1596.3921 3547.5629 190.79283 423.37363 60 20520 0 -457.92087 -117899.54 0 -117899.54 281493.28 2109.3829 -1890.6353 -1592.5102 3551.4271 191.44499 426.61907 61 20520 0 -459.29426 -117899.55 0 -117899.55 281493.28 2109.5091 -1895.9152 -1591.4767 3553.8075 190.72006 427.98633 62 20520 0 -460.42822 -117899.56 0 -117899.56 281493.28 2110.602 -1900.1469 -1591.7397 3556.3739 188.63179 428.39994 63 20520 0 -462.51713 -117899.57 0 -117899.57 281493.28 2112.33 -1909.6107 -1590.2707 3561.4145 185.92305 430.33183 64 20520 0 -465.52726 -117899.57 0 -117899.57 281493.28 2114.2958 -1921.6486 -1589.229 3568.3589 182.3292 433.71727 65 20520 0 -470.03935 -117899.58 0 -117899.58 281493.28 2116.2579 -1939.675 -1586.701 3578.3482 178.0217 439.59176 66 20520 0 -477.13413 -117899.6 0 -117899.6 281493.28 2117.5572 -1967.9897 -1580.9698 3593.4862 173.37862 449.30302 67 20520 0 -480.85818 -117899.61 0 -117899.61 281493.28 2117.9932 -1980.6411 -1579.9266 3601.8075 170.71424 453.2647 68 20520 0 -483.17139 -117899.61 0 -117899.61 281493.28 2117.846 -1989.5269 -1577.8332 3607.4369 170.18369 455.41398 69 20520 0 -483.88456 -117899.62 0 -117899.62 281493.28 2117.2433 -1991.6852 -1577.2117 3609.45 170.71401 454.81692 70 20520 0 -485.59857 -117899.62 0 -117899.62 281493.28 2116.3553 -1994.8742 -1578.2768 3613.6665 170.20756 454.02799 71 20520 0 -487.70851 -117899.63 0 -117899.63 281493.28 2114.2445 -2000.5988 -1576.7712 3619.2066 171.07424 453.37731 72 20520 0 -488.26642 -117899.63 0 -117899.63 281493.28 2113.7005 -2002.177 -1576.3228 3620.7357 171.21679 453.39401 73 20520 0 -489.06297 -117899.64 0 -117899.64 281493.28 2112.9457 -2004.6219 -1575.5128 3622.6642 171.43813 454.02394 74 20520 0 -490.43617 -117899.64 0 -117899.64 281493.28 2111.8656 -2008.7807 -1574.3935 3626.1272 171.6575 454.79343 75 20520 0 -496.59052 -117899.65 0 -117899.65 281493.28 2107.8213 -2026.8356 -1570.7573 3641.6046 172.34982 457.86787 76 20520 0 -507.92981 -117899.65 0 -117899.65 281493.28 2100.6256 -2059.7607 -1564.6543 3670.2411 173.51798 463.53676 77 20520 0 -514.25966 -117899.67 0 -117899.67 281493.28 2097.5517 -2077.86 -1562.4707 3685.8596 173.35709 465.77582 78 20520 0 -517.68715 -117899.68 0 -117899.68 281493.28 2096.5891 -2087.6414 -1562.0091 3693.8634 173.02426 466.77876 79 20520 0 -520.17752 -117899.69 0 -117899.69 281493.28 2096.8334 -2095.314 -1562.052 3698.8068 172.5293 467.88266 80 20520 0 -524.03476 -117899.69 0 -117899.69 281493.28 2097.4933 -2108.1674 -1561.4302 3706.0684 172.05309 470.3619 81 20520 0 -527.58857 -117899.7 0 -117899.7 281493.28 2098.3853 -2120.7496 -1560.4014 3712.6923 172.05197 473.61333 82 20520 0 -530.97193 -117899.71 0 -117899.71 281493.28 2099.4245 -2133.2473 -1559.093 3718.9304 172.24643 477.46642 83 20520 0 -532.49906 -117899.71 0 -117899.71 281493.28 2099.7724 -2139.1481 -1558.1215 3721.7066 172.03807 479.43593 84 20520 0 -534.21022 -117899.71 0 -117899.71 281493.28 2100.3238 -2145.7781 -1557.1763 3724.9669 171.80651 481.51971 85 20520 0 -534.51292 -117899.71 0 -117899.71 281493.28 2100.5592 -2146.7424 -1557.3556 3725.6068 171.7713 481.55355 86 20520 0 -534.88154 -117899.71 0 -117899.71 281493.28 2100.75 -2147.9542 -1557.4404 3726.3346 171.6229 481.62491 87 20520 0 -535.13427 -117899.72 0 -117899.72 281493.28 2100.6947 -2148.7863 -1557.3112 3726.6737 171.48623 481.75361 88 20520 0 -535.70771 -117899.72 0 -117899.72 281493.28 2100.7583 -2150.7596 -1557.1219 3727.5478 171.3461 482.03438 89 20520 0 -537.74957 -117899.72 0 -117899.72 281493.28 2101.2997 -2157.7613 -1556.7872 3731.0969 171.23094 483.04129 90 20520 0 -542.46699 -117899.72 0 -117899.72 281493.28 2102.1721 -2174.1199 -1555.4532 3739.5063 170.86785 485.56931 91 20520 0 -544.53266 -117899.73 0 -117899.73 281493.28 2102.2721 -2181.1728 -1554.6972 3743.0982 170.68476 486.78936 92 20520 0 -545.61067 -117899.73 0 -117899.73 281493.28 2102.4443 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20520 0 -551.33118 -117899.74 0 -117899.74 281493.28 2101.7904 -2202.9034 -1552.8805 3757.6016 170.70099 489.29625 102 20520 0 -552.85055 -117899.74 0 -117899.74 281493.28 2101.5436 -2207.4594 -1552.6359 3760.9156 170.53586 489.14876 103 20520 0 -556.53986 -117899.74 0 -117899.74 281493.28 2100.8138 -2218.7557 -1551.6777 3768.9657 170.31224 488.97223 104 20520 0 -558.92683 -117899.75 0 -117899.75 281493.28 2100.32 -2226.3533 -1550.7472 3774.0943 170.62093 489.12626 105 20520 0 -563.01998 -117899.75 0 -117899.75 281493.28 2099.4245 -2239.3418 -1549.1426 3782.667 171.53145 489.51156 106 20520 0 -567.68173 -117899.75 0 -117899.75 281493.28 2098.5375 -2254.2534 -1547.3292 3792.6475 172.4068 489.70215 107 20520 0 -574.87917 -117899.76 0 -117899.76 281493.28 2098.0026 -2277.2444 -1545.3956 3808.4743 172.29079 488.47903 108 20520 0 -588.98763 -117899.77 0 -117899.77 281493.28 2096.5988 -2321.8532 -1541.7086 3839.9319 171.66194 485.78127 109 20520 0 -600.37757 -117899.78 0 -117899.78 281493.28 2095.2643 -2357.447 -1538.95 3865.0602 170.90767 483.57587 110 20520 0 -603.74863 -117899.79 0 -117899.79 281493.28 2094.8995 -2368.2291 -1537.9163 3872.2011 170.58531 483.12818 111 20520 0 -606.55992 -117899.79 0 -117899.79 281493.28 2094.87 -2377.8558 -1536.694 3877.688 170.77008 483.31785 112 20520 0 -608.46515 -117899.8 0 -117899.8 281493.28 2095.1575 -2384.6584 -1535.8945 3881.5158 170.96458 483.42462 113 20520 0 -609.32296 -117899.8 0 -117899.8 281493.28 2095.9221 -2388.2608 -1535.6302 3883.5739 170.88931 483.2035 114 20520 0 -610.10366 -117899.8 0 -117899.8 281493.28 2096.6015 -2391.5806 -1535.3318 3885.2641 170.85532 482.99825 115 20520 0 -610.54188 -117899.8 0 -117899.8 281493.28 2096.7862 -2393.2654 -1535.1464 3885.9297 170.78427 482.86937 116 20520 0 -610.72316 -117899.8 0 -117899.8 281493.28 2096.9179 -2394.0064 -1535.0809 3886.2684 170.69284 482.73361 117 20520 0 -611.18499 -117899.8 0 -117899.8 281493.28 2097.2253 -2395.8831 -1534.8971 3887.1271 170.64725 482.45817 118 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500 20520 0 -748.88947 -117899.9 0 -117899.9 281493.28 2158.2621 -2935.0426 -1469.8879 4235.4939 79.267162 93.618897 501 20520 0 -748.89153 -117899.9 0 -117899.9 281493.28 2158.2644 -2935.0438 -1469.8952 4235.4936 79.24917 93.568789 502 20520 0 -748.89441 -117899.9 0 -117899.9 281493.28 2158.2709 -2935.0506 -1469.9035 4235.4918 79.189427 93.40726 503 20520 0 -748.8928 -117899.9 0 -117899.9 281493.28 2158.2731 -2935.0545 -1469.897 4235.4916 79.164197 93.34724 504 20520 0 -748.89325 -117899.9 0 -117899.9 281493.28 2158.2749 -2935.0573 -1469.8973 4235.4926 79.136391 93.280319 505 20520 0 -748.89516 -117899.9 0 -117899.9 281493.28 2158.2786 -2935.0632 -1469.9009 4235.4955 79.079043 93.128288 506 20520 0 -748.89532 -117899.9 0 -117899.9 281493.28 2158.2844 -2935.0723 -1469.8981 4235.5009 79.003463 92.90941 507 20520 0 -748.89738 -117899.9 0 -117899.9 281493.28 2158.2907 -2935.0766 -1469.9062 4235.5059 78.944546 92.745562 508 20520 0 -748.8993 -117899.9 0 -117899.9 281493.28 2158.2948 -2935.0756 -1469.917 4235.5081 78.923048 92.699688 509 20520 0 -748.89799 -117899.9 0 -117899.9 281493.28 2158.298 -2935.077 -1469.915 4235.5095 78.909493 92.676246 510 20520 0 -748.89869 -117899.9 0 -117899.9 281493.28 2158.3014 -2935.0785 -1469.919 4235.5111 78.89486 92.648214 511 20520 0 -748.90051 -117899.9 0 -117899.9 281493.28 2158.3016 -2935.0795 -1469.9236 4235.5117 78.890604 92.636169 512 20520 0 -748.90024 -117899.9 0 -117899.9 281493.28 2158.3013 -2935.0843 -1469.9178 4235.5131 78.8795 92.609604 513 20520 0 -748.90046 -117899.9 0 -117899.9 281493.28 2158.3019 -2935.0904 -1469.9129 4235.5159 78.858675 92.568563 514 20520 0 -748.90142 -117899.9 0 -117899.9 281493.28 2158.303 -2935.0913 -1469.9159 4235.5178 78.848422 92.548887 515 20520 0 -748.90199 -117899.9 0 -117899.9 281493.28 2158.3062 -2935.0921 -1469.9201 4235.522 78.830833 92.507095 516 20520 0 -748.90412 -117899.9 0 -117899.9 281493.28 2158.3108 -2935.0952 -1469.928 4235.5281 78.798425 92.430558 517 20520 0 -748.9081 -117899.9 0 -117899.9 281493.28 2158.3209 -2935.1088 -1469.9363 4235.5448 78.687102 92.182258 518 20520 0 -748.91213 -117899.9 0 -117899.9 281493.28 2158.3371 -2935.1412 -1469.9323 4235.5743 78.47232 91.697451 519 20520 0 -748.91765 -117899.9 0 -117899.9 281493.28 2158.3425 -2935.1622 -1469.9332 4235.5882 78.36324 91.424824 520 20520 0 -748.92306 -117899.9 0 -117899.9 281493.28 2158.3508 -2935.1815 -1469.9385 4235.6047 78.232664 91.109785 521 20520 0 -748.92724 -117899.9 0 -117899.9 281493.28 2158.3647 -2935.2034 -1469.943 4235.6232 78.067761 90.732979 522 20520 0 -748.92972 -117899.9 0 -117899.9 281493.28 2158.3788 -2935.2161 -1469.9518 4235.636 77.941988 90.437963 523 20520 0 -748.93229 -117899.9 0 -117899.9 281493.28 2158.3902 -2935.2231 -1469.9639 4235.6437 77.845632 90.1889 524 20520 0 -748.9357 -117899.9 0 -117899.9 281493.28 2158.3995 -2935.2324 -1469.9742 4235.6452 77.754271 89.952577 525 20520 0 -748.93776 -117899.9 0 -117899.9 281493.28 2158.4131 -2935.2411 -1469.9853 4235.6473 77.608167 89.596816 526 20520 0 -748.93984 -117899.9 0 -117899.9 281493.28 2158.4219 -2935.2479 -1469.9935 4235.6498 77.49999 89.321699 527 20520 0 -748.94485 -117899.9 0 -117899.9 281493.28 2158.4302 -2935.262 -1470.0027 4235.6525 77.386702 89.009153 528 20520 0 -748.94733 -117899.9 0 -117899.9 281493.28 2158.4468 -2935.2745 -1470.0143 4235.6603 77.21635 88.564113 529 20520 0 -748.94775 -117899.9 0 -117899.9 281493.28 2158.455 -2935.2779 -1470.0204 4235.6636 77.144623 88.387946 530 20520 0 -748.94877 -117899.9 0 -117899.9 281493.28 2158.4576 -2935.2801 -1470.0239 4235.6621 77.131271 88.354114 531 20520 0 -748.94788 -117899.9 0 -117899.9 281493.28 2158.4604 -2935.2783 -1470.0257 4235.6621 77.120236 88.330429 532 20520 0 -748.94774 -117899.9 0 -117899.9 281493.28 2158.4607 -2935.2782 -1470.0256 4235.6624 77.119406 88.327359 533 20520 0 -748.94798 -117899.9 0 -117899.9 281493.28 2158.4611 -2935.2797 -1470.0254 4235.6628 77.116876 88.320834 534 20520 0 -748.94796 -117899.9 0 -117899.9 281493.28 2158.4621 -2935.281 -1470.0251 4235.6638 77.111476 88.310434 535 20520 0 -748.94773 -117899.9 0 -117899.9 281493.28 2158.4629 -2935.2809 -1470.0251 4235.6647 77.107729 88.305117 536 20520 0 -748.94773 -117899.9 0 -117899.9 281493.28 2158.4629 -2935.2809 -1470.0251 4235.6647 77.107729 88.305117 Loop time of 173.138 on 2 procs for 536 steps with 20520 atoms 99.0% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -117888.087410326 -117899.901904132 -117899.901904132 Force two-norm initial, final = 3.0964395 0.00049982969 Force max component initial, final = 0.199053 3.5615232e-05 Final line search alpha, max atom move = 0.03125 1.112976e-06 Iterations, force evaluations = 536 2223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.76 | 171.27 | 171.78 | 3.9 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94545 | 1.4586 | 1.9717 | 42.5 | 0.84 Output | 0.065575 | 0.071185 | 0.076795 | 2.1 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3378 | | | 0.20 Nlocal: 10260 ave 10260 max 10260 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 17412 ave 17413 max 17411 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 1.25272e+06 ave 1.25284e+06 max 1.2526e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 2505440 Ave neighs/atom = 122.09747 Neighbor list builds = 0 Dangerous builds = 0 Setting up cg style minimization ... Unit style : metal Current step : 536 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) = 18.96 | 18.96 | 18.96 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 536 20520 0 -748.94773 -117899.9 0 -117899.9 281493.28 2158.4629 -2935.2809 -1470.0251 4235.6647 77.107729 88.305117 537 20520 0 -544.78925 -117900.04 0 -117900.04 281471.73 2034.2494 -2442.5853 -1226.0318 4195.9202 -12.008845 18.04651 538 20520 0 -389.63354 -117900.15 0 -117900.15 281455.36 1887.3304 -2026.1159 -1030.1152 4149.4089 0.46070683 10.145282 539 20520 0 -277.37751 -117900.25 0 -117900.25 281443.51 1733.2728 -1686.2383 -879.16702 4098.2842 0.16545771 3.3776672 540 20520 0 -196.45211 -117900.34 0 -117900.34 281434.97 1579.2606 -1407.1589 -761.45809 4043.0551 0.90324586 0.74428734 541 20520 0 -138.3622 -117900.42 0 -117900.42 281428.82 1430.1497 -1176.7154 -668.52092 3984.193 1.0182833 -0.42280921 542 20520 0 -96.871783 -117900.49 0 -117900.49 281424.42 1288.9675 -985.47965 -594.10322 3922.1007 1.0304246 -0.7945206 543 20520 0 -67.406019 -117900.55 0 -117900.55 281421.29 1157.4753 -826.08825 -533.60507 3857.1314 0.96453957 -0.81454795 544 20520 0 -46.614759 -117900.61 0 -117900.61 281419.07 1036.5415 -692.74855 -483.63723 3789.5958 0.87551433 -0.67877126 545 20520 0 -32.052065 -117900.67 0 -117900.67 281417.5 926.41885 -580.86829 -441.70676 3719.7692 0.78056529 -0.48600477 546 20520 0 -21.936251 -117900.72 0 -117900.72 281416.39 826.94366 -486.77857 -405.97385 3647.8961 0.68924994 -0.28191549 547 20520 0 -14.97465 -117900.77 0 -117900.77 281415.61 737.68058 -407.52407 -375.08046 3574.1949 0.60477011 -0.087387991 548 20520 0 -10.233864 -117900.82 0 -117900.82 281415.07 658.02501 -340.70464 -348.02196 3498.8613 0.52855577 0.088922484 549 20520 0 -7.0435329 -117900.87 0 -117900.87 281414.68 587.27624 -284.3546 -324.05225 3422.0705 0.46053658 0.24403854 550 20520 0 -4.9255501 -117900.91 0 -117900.91 281414.4 524.6889 -236.8517 -302.61385 3343.9796 0.40029864 0.3777343 551 20520 0 -3.5409647 -117900.95 0 -117900.95 281414.2 469.50961 -196.84615 -283.28636 3264.73 0.34725028 0.49102922 552 20520 0 -2.6519199 -117900.99 0 -117900.99 281414.05 421.00009 -163.207 -265.74885 3184.449 0.30074973 0.58544026 553 20520 0 -2.093079 -117901.03 0 -117901.03 281413.93 378.45338 -134.98041 -249.75221 3103.2507 0.26000595 0.66268564 554 20520 0 -1.7503948 -117901.07 0 -117901.07 281413.84 341.20468 -111.35689 -235.09898 3021.238 0.22454946 0.7245387 555 20520 0 -1.546296 -117901.1 0 -117901.1 281413.75 308.63634 -91.64627 -221.62896 2938.5034 0.19370948 0.7725741 556 20520 0 -1.4287464 -117901.14 0 -117901.14 281413.67 280.18054 -75.257749 -209.20903 2855.1299 0.16698726 0.80844796 557 20520 0 -1.3633444 -117901.17 0 -117901.17 281413.6 255.31955 -61.683991 -197.7256 2771.1922 0.14386607 0.83369178 558 20520 0 -1.3277928 -117901.21 0 -117901.21 281413.53 233.58495 -50.488832 -187.07949 2686.7572 0.12395234 0.84963063 559 20520 0 -1.3079485 -117901.24 0 -117901.24 281413.46 214.5557 -41.296995 -177.18255 2601.8848 0.10681312 0.85739498 560 20520 0 -1.294945 -117901.27 0 -117901.27 281413.38 197.85546 -33.785323 -167.95497 2516.6284 0.092121581 0.85820678 561 20520 0 -1.283616 -117901.3 0 -117901.3 281413.31 183.14928 -27.67608 -159.32405 2431.0356 0.079528416 0.85294249 562 20520 0 -1.2711038 -117901.33 0 -117901.33 281413.24 170.14085 -22.731286 -151.22287 2345.1486 0.068811829 0.84256333 563 20520 0 -1.2559208 -117901.36 0 -117901.36 281413.16 158.56936 -18.747443 -143.58968 2259.005 0.059607564 0.82771662 564 20520 0 -1.2380769 -117901.38 0 -117901.38 281413.08 148.20634 -15.551207 -136.36937 2172.6377 0.051833638 0.80923991 565 20520 0 -1.2168103 -117901.41 0 -117901.41 281413 138.85336 -12.99522 -129.50857 2086.076 0.045113718 0.78757985 566 20520 0 -1.191764 -117901.43 0 -117901.43 281412.92 130.33802 -10.955696 -122.95762 1999.3455 0.039499657 0.76334386 567 20520 0 -1.1632743 -117901.46 0 -117901.46 281412.84 122.51179 -9.3290706 -116.67254 1912.4684 0.034528287 0.73689194 568 20520 0 -1.1315882 -117901.48 0 -117901.48 281412.75 115.24773 -8.0292165 -110.61328 1825.4639 0.030477953 0.70878865 569 20520 0 -1.0969065 -117901.5 0 -117901.5 281412.66 108.4383 -6.9853004 -104.74372 1738.3484 0.026713304 0.67908146 570 20520 0 -1.0594468 -117901.52 0 -117901.52 281412.58 101.99276 -6.1395486 -99.031553 1651.1361 0.023896127 0.64839756 571 20520 0 -1.0195513 -117901.54 0 -117901.54 281412.49 95.835237 -5.4455959 -93.448295 1563.8389 0.020605794 0.61638993 572 20520 0 -0.97745165 -117901.56 0 -117901.56 281412.4 89.903003 -4.8665464 -87.968811 1476.4667 0.019335235 0.58448619 573 20520 0 -0.93332939 -117901.58 0 -117901.58 281412.31 84.144882 -4.3734682 -82.571402 1389.0276 0.014710891 0.55016512 574 20520 0 -0.88715719 -117901.59 0 -117901.59 281412.21 78.519661 -3.9438647 -77.237268 1301.5285 0.018774818 0.51959163 575 20520 0 -0.83908074 -117901.61 0 -117901.61 281412.12 72.994984 -3.5610341 -71.951192 1213.9749 0.0015032024 0.47791858 576 20520 0 -0.78916521 -117901.62 0 -117901.62 281412.03 67.544116 -3.2124331 -66.699179 1126.371 0.044683424 0.46609309 577 20520 0 -0.73761391 -117901.63 0 -117901.63 281411.93 62.150402 -2.8891711 -61.474072 1038.7207 -0.098647457 0.36063231 578 20520 0 -0.68426214 -117901.65 0 -117901.65 281411.83 56.788425 -2.5847764 -56.256435 951.02473 0.40026485 0.57657985 579 20520 0 -0.62969828 -117901.66 0 -117901.66 281411.73 51.48836 -2.2959081 -51.081547 863.29197 -1.5721276 -0.4458977 580 20520 0 -0.57118668 -117901.67 0 -117901.67 281411.63 46.070886 -2.0163804 -45.768065 775.49385 7.1811533 3.9091082 581 20520 0 -0.52164617 -117901.67 0 -117901.67 281411.53 41.361427 -1.7589047 -41.167461 687.77693 -37.076833 -18.334062 582 20520 0 -0.39959429 -117901.68 0 -117901.68 281411.43 32.902498 -1.3492246 -32.752056 599.41411 206.55785 103.97516 583 20520 0 -0.36373623 -117901.69 0 -117901.69 281411.32 28.075751 -1.1355788 -28.031381 511.59181 170.20147 85.680053 584 20520 0 -0.39958084 -117901.69 0 -117901.69 281411.31 29.766896 -1.2275963 -29.738042 502.43593 -1.8290048 -0.77714559 585 20520 0 -0.30305948 -117901.7 0 -117901.7 281411.2 24.493198 -0.96813759 -24.434239 414.47381 4.7210265 2.7281224 586 20520 0 -0.30171567 -117901.7 0 -117901.7 281411.1 19.911237 -0.80189909 -20.014485 326.62846 -49.920567 -25.770346 587 20520 0 -0.25485121 -117901.7 0 -117901.7 281411.07 17.415236 -0.71159464 -17.468195 304.41694 42.336698 21.239846 588 20520 0 -0.13539791 -117901.7 0 -117901.7 281410.96 12.494672 -0.43624608 -12.464619 216.40841 23.540396 13.662027 589 20520 0 -0.1629094 -117901.7 0 -117901.7 281410.95 12.669243 -0.45507112 -12.7029 205.57077 -41.940369 -21.44198 590 20520 0 -0.23790668 -117901.71 0 -117901.71 281410.85 7.5458595 -0.42204845 -7.837531 117.65255 -61.08529 -40.911527 591 20520 0 -0.17780692 -117901.71 0 -117901.71 281410.84 5.8529079 -0.3436362 -6.0426925 106.90894 26.26475 8.7635785 592 20520 0 -0.012493986 -117901.71 0 -117901.71 281410.79 4.4864348 -0.12755199 -4.3963648 84.654118 48.412033 35.36611 593 20520 0 0.03201621 -117901.71 0 -117901.71 281410.78 4.4588294 -0.069290902 -4.2934898 73.719557 4.4563807 14.525282 594 20520 0 -0.015279609 -117901.71 0 -117901.71 281410.78 4.3385242 -0.11523019 -4.2691329 71.122862 -7.3666206 -2.4393571 595 20520 0 -0.12351881 -117901.71 0 -117901.71 281410.78 3.1183464 -0.20773244 -3.2811703 60.254992 19.234383 -6.0751847 596 20520 0 -0.38052398 -117901.71 0 -117901.71 281410.75 0.39755613 -0.39954533 -1.1395827 16.396506 -0.01480035 -29.516995 597 20520 0 -0.2262183 -117901.71 0 -117901.71 281410.72 0.006403051 -0.2223355 -0.46272246 5.0541447 3.1507239 -1.1753425 598 20520 0 -0.17899865 -117901.71 0 -117901.71 281410.72 0.088080463 -0.1760814 -0.44899502 4.9675232 0.73360332 -1.3495007 599 20520 0 -0.048560933 -117901.71 0 -117901.71 281410.7 0.23987995 -0.04837232 -0.33719043 4.6720784 -0.86561897 0.11106505 600 20520 0 0.14261894 -117901.71 0 -117901.71 281410.68 0.37678302 0.13693596 -0.085862145 3.9643984 1.1665366 2.4176326 601 20520 0 1.1190244 -117901.71 0 -117901.71 281410.57 1.0614374 1.0714663 1.2241694 -1.5564437 2.0504799 3.9492278 602 20520 0 0.91359199 -117901.71 0 -117901.71 281410.59 0.84201279 0.86697373 1.0317894 -2.2231714 -0.65856997 1.1881751 603 20520 0 0.18702294 -117901.71 0 -117901.71 281410.67 0.073813543 0.15827988 0.32897539 -2.1229055 0.66145545 -0.34704203 604 20520 0 -0.13490085 -117901.71 0 -117901.71 281410.7 -0.2493636 -0.15182999 -0.0035089646 -2.0327295 0.24292114 -0.86991843 605 20520 0 -0.11777542 -117901.71 0 -117901.71 281410.7 -0.22059973 -0.12611093 -0.006615608 -1.930529 -0.17579831 -0.040498871 606 20520 0 0.15091351 -117901.71 0 -117901.71 281410.67 0.039591347 0.15629277 0.25685641 -1.5876226 1.2153864 0.74623063 607 20520 0 1.641843 -117901.71 0 -117901.71 281410.52 1.6645304 1.7383138 1.5226849 1.1918967 -2.2990467 -1.0746936 608 20520 0 2.1830624 -117901.71 0 -117901.71 281410.47 2.2869655 2.3440735 1.9181483 3.9551002 -0.44498591 -0.27868098 609 20520 0 0.88992992 -117901.71 0 -117901.71 281410.6 1.0054367 1.0031228 0.66123033 3.7710677 0.61777881 0.31253389 610 20520 0 -0.64806883 -117901.71 0 -117901.71 281410.76 -0.47190577 -0.61305636 -0.85924437 3.4174832 -0.93179393 -0.43879549 611 20520 0 -4.0334557 -117901.71 0 -117901.71 281411.12 -3.7551025 -4.2501562 -4.0951083 2.0039664 0.42515692 0.25451943 612 20520 0 -2.670601 -117901.71 0 -117901.71 281410.97 -2.2139155 -3.4447815 -2.353106 -3.5405 -0.43434752 -0.3461221 613 20520 0 -0.19481404 -117901.71 0 -117901.71 281410.71 -0.0078163977 -0.64937335 0.072747624 -3.4884469 1.1550262 0.65576571 614 20520 0 2.0695845 -117901.71 0 -117901.71 281410.47 1.9511193 2.0378601 2.219774 -3.2518482 -0.57783664 -0.13568216 615 20520 0 6.346138 -117901.71 0 -117901.71 281410.02 3.7661836 9.4265375 5.8456929 -0.21919931 -0.11673305 -0.94426915 616 20520 0 0.11786163 -117901.71 0 -117901.71 281410.68 -2.9899852 3.8304156 -0.48684548 2.5667247 1.7518987 1.5335084 617 20520 0 -0.83946617 -117901.71 0 -117901.71 281410.78 -3.5214572 2.3848626 -1.3818039 2.8817748 -0.33757833 0.33626821 618 20520 0 0.14216906 -117901.71 0 -117901.71 281410.68 -0.093519059 0.3821333 0.13789294 2.4799066 0.55610292 -0.83482926 619 20520 0 0.26985657 -117901.71 0 -117901.71 281410.67 0.73005997 -0.26296498 0.34247473 2.230151 -0.42375906 -0.33732257 620 20520 0 0.13431672 -117901.71 0 -117901.71 281410.68 0.72312504 -0.50618526 0.18601038 2.029081 0.39200974 0.57879171 621 20520 0 -2.1640555 -117901.71 0 -117901.71 281410.92 -1.7687083 -1.6913354 -3.0321229 -0.82472815 -3.8419388 -1.3628398 622 20520 0 -3.9229848 -117901.71 0 -117901.71 281411.1 -3.8112709 -2.3885793 -5.5691043 -3.6673414 -4.2621957 -1.6369933 623 20520 0 -3.1012362 -117901.71 0 -117901.71 281411.01 -3.149626 -1.5367954 -4.6172872 -4.268671 1.0280843 0.72726964 624 20520 0 1.0110525 -117901.71 0 -117901.71 281410.58 0.85191029 1.7837351 0.39751215 -4.339481 1.221865 0.15249712 625 20520 0 0.89189713 -117901.71 0 -117901.71 281410.59 0.75283979 1.3708221 0.55202955 -4.1458035 -1.362564 -0.7704006 626 20520 0 0.33506513 -117901.71 0 -117901.71 281410.65 0.18723732 0.32222834 0.49572973 -3.7471066 -2.3245087 -0.68809974 627 20520 0 -0.12839659 -117901.71 0 -117901.71 281410.7 -0.3278336 -0.44126172 0.38390554 -3.4038812 0.37083078 0.70948381 628 20520 0 -0.64026729 -117901.71 0 -117901.71 281410.76 -0.87728218 -1.0766834 0.033163726 -1.9604672 0.44067331 -2.0021902 629 20520 0 -0.34388629 -117901.71 0 -117901.71 281410.73 -0.5131916 -0.59842978 0.079962505 0.77880345 -0.86418825 -0.14434529 630 20520 0 -0.09479096 -117901.71 0 -117901.71 281410.7 -0.23130373 -0.24956406 0.19649491 1.1018919 0.96132076 0.81301585 631 20520 0 0.053802126 -117901.71 0 -117901.71 281410.69 -0.045993645 -0.035613044 0.24301307 1.2613223 1.3125655 0.91822692 632 20520 0 0.094299596 -117901.71 0 -117901.71 281410.68 0.025870423 0.032833441 0.22419492 1.2994894 0.61769304 0.47538058 633 20520 0 0.094299596 -117901.71 0 -117901.71 281410.68 0.025870423 0.032833441 0.22419492 1.2994894 0.61769304 0.47538058 Loop time of 30.6379 on 2 procs for 97 steps with 20520 atoms 98.8% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -117899.901904132 -117901.706921973 -117901.706921973 Force two-norm initial, final = 855.2101 0.70689948 Force max component initial, final = 515.71214 0.5053669 Final line search alpha, max atom move = 2.415479e-08 1.2207031e-08 Iterations, force evaluations = 97 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.181 | 30.183 | 30.185 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19595 | 0.19772 | 0.19949 | 0.4 | 0.65 Output | 0.011222 | 0.011987 | 0.012753 | 0.7 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2453 | | | 0.80 Nlocal: 10260 ave 10290 max 10230 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 17424 ave 17435 max 17413 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 1.25288e+06 ave 1.26351e+06 max 1.24226e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 2505770 Ave neighs/atom = 122.11355 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:03:24