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 (121.01229 184.29023 37.615759) with tilt (0 -0.41839538 0) 1 by 2 by 1 MPI processor grid reading atoms ... 61152 atoms reading velocities ... 61152 velocities read_data CPU = 0.912 seconds Changing box ... triclinic box = (0 0 0) to (121.01229 184.29023 37.615759) with tilt (0 -0.41839538 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 = 28 42 9 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) = 40.29 | 40.29 | 40.29 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 61152 0 483.92007 -351466.33 0 -351466.33 838883.45 1706.2505 723.70642 -978.19668 536.60826 2.0409294 39.960308 1 61152 0 463.64401 -351466.98 0 -351466.98 838883.45 1698.4738 700.71229 -1008.2541 550.98109 1.676156 40.393505 2 61152 0 445.20742 -351467.63 0 -351467.63 838883.45 1679.9715 663.42325 -1007.7725 566.56867 0.77679889 40.71597 3 61152 0 430.96422 -351468.23 0 -351468.23 838883.45 1671.9931 620.91581 -1000.0162 584.36667 -1.1527775 40.839249 4 61152 0 424.69022 -351468.64 0 -351468.64 838883.45 1672.1019 590.70566 -988.73686 595.30643 -1.9057032 40.556114 5 61152 0 423.72418 -351468.95 0 -351468.95 838883.45 1674.2689 580.06939 -983.16578 596.8718 -1.4412971 40.704899 6 61152 0 422.27257 -351469.21 0 -351469.21 838883.45 1684.943 562.45536 -980.58067 599.4916 -0.93025359 40.773599 7 61152 0 419.95046 -351469.63 0 -351469.63 838883.45 1706.7143 500.76625 -947.62912 602.82862 1.2080395 41.656317 8 61152 0 398.90721 -351470.27 0 -351470.27 838883.45 1725.0506 416.31151 -944.64048 618.79171 3.4506451 42.578314 9 61152 0 353.91317 -351471.7 0 -351471.7 838883.45 1730.5607 296.84456 -965.66581 648.67019 6.2499561 44.193597 10 61152 0 323.64091 -351472.77 0 -351472.77 838883.45 1723.9096 192.61734 -945.60418 675.10909 9.7590664 46.159336 11 61152 0 296.08663 -351473.4 0 -351473.4 838883.45 1723.1748 106.11358 -941.02851 713.7134 12.660966 47.855928 12 61152 0 288.09183 -351473.89 0 -351473.89 838883.45 1728.6029 87.417863 -951.74524 725.80144 12.976009 47.849562 13 61152 0 290.79799 -351474.36 0 -351474.36 838883.45 1739.6612 61.961536 -929.22878 730.29969 13.392744 47.256131 14 61152 0 290.19075 -351474.57 0 -351474.57 838883.45 1751.7966 45.174029 -926.39842 737.69921 13.691941 47.071074 15 61152 0 285.18935 -351474.86 0 -351474.86 838883.45 1761.9514 17.423991 -923.80736 745.82014 14.199722 47.326794 16 61152 0 282.75957 -351475.09 0 -351475.09 838883.45 1769.2648 -12.119142 -908.86696 751.61491 14.847628 47.396755 17 61152 0 271.18623 -351475.49 0 -351475.49 838883.45 1790.1416 -74.3562 -902.22667 774.02234 15.950752 47.692181 18 61152 0 262.80057 -351475.94 0 -351475.94 838883.45 1808.1034 -131.47733 -888.22434 795.32117 16.830038 47.488328 19 61152 0 261.7037 -351476.13 0 -351476.13 838883.45 1815.4352 -156.3896 -873.93446 803.48453 16.97681 47.164854 20 61152 0 257.39438 -351476.31 0 -351476.31 838883.45 1829.3454 -188.20457 -868.95772 819.26975 17.162693 46.858669 21 61152 0 252.71382 -351476.47 0 -351476.47 838883.45 1846.6847 -232.81461 -855.72867 840.21019 17.557974 46.40892 22 61152 0 249.19496 -351476.66 0 -351476.66 838883.45 1854.52 -264.17705 -842.75811 852.98565 17.948993 46.170911 23 61152 0 245.00236 -351476.79 0 -351476.79 838883.45 1856.8758 -278.19825 -843.67044 858.77128 18.132134 46.267783 24 61152 0 243.3358 -351476.85 0 -351476.85 838883.45 1857.3969 -286.84622 -840.5433 859.58516 18.188182 46.252321 25 61152 0 239.31043 -351476.91 0 -351476.91 838883.45 1862.0262 -301.17025 -842.92467 864.18465 18.272606 46.195379 26 61152 0 236.04017 -351476.96 0 -351476.96 838883.45 1868.3279 -321.7962 -838.41119 869.34399 18.18882 45.79665 27 61152 0 235.84733 -351477.05 0 -351477.05 838883.45 1871.5918 -332.84671 -831.20306 871.17443 18.18814 45.387608 28 61152 0 234.19704 -351477.16 0 -351477.16 838883.45 1876.6748 -340.55415 -833.52951 876.20922 18.429536 45.225363 29 61152 0 234.29208 -351477.22 0 -351477.22 838883.45 1877.9299 -345.06993 -829.98374 877.44989 18.505867 45.144017 30 61152 0 233.65984 -351477.25 0 -351477.25 838883.45 1878.6314 -348.67553 -828.97632 879.51452 18.597753 45.15395 31 61152 0 231.24202 -351477.3 0 -351477.3 838883.45 1879.0454 -356.59737 -828.72193 885.11057 18.862089 44.982911 32 61152 0 227.52972 -351477.36 0 -351477.36 838883.45 1878.7764 -371.39893 -824.78827 894.83749 19.100494 44.446578 33 61152 0 226.75473 -351477.41 0 -351477.41 838883.45 1879.6052 -378.14457 -821.19641 897.76383 19.077232 43.792897 34 61152 0 224.99605 -351477.5 0 -351477.5 838883.45 1882.323 -389.11896 -818.21594 903.21499 19.075605 42.555433 35 61152 0 223.53681 -351477.55 0 -351477.55 838883.45 1884.4207 -394.9595 -818.85082 906.08223 19.09925 42.023613 36 61152 0 222.9476 -351477.58 0 -351477.58 838883.45 1886.9661 -401.84365 -816.2797 907.91837 19.136389 41.394342 37 61152 0 222.3143 -351477.63 0 -351477.63 838883.45 1889.9837 -410.62301 -812.41775 910.0139 19.245735 40.58501 38 61152 0 221.08574 -351477.66 0 -351477.66 838883.45 1891.9928 -415.27138 -813.46415 912.48811 19.381154 40.138221 39 61152 0 219.36667 -351477.7 0 -351477.7 838883.45 1895.1041 -424.00754 -812.99653 916.41055 19.577426 39.204677 40 61152 0 219.02831 -351477.73 0 -351477.73 838883.45 1895.5841 -427.72316 -810.77598 917.25502 19.592298 38.755292 41 61152 0 218.89293 -351477.75 0 -351477.75 838883.45 1895.6224 -429.0949 -809.84868 917.83101 19.580752 38.457712 42 61152 0 218.53524 -351477.77 0 -351477.77 838883.45 1895.8062 -431.11025 -809.09021 919.04321 19.579273 38.055566 43 61152 0 217.20143 -351477.8 0 -351477.8 838883.45 1896.3224 -436.84447 -807.87365 922.70697 19.641725 37.049116 44 61152 0 214.15866 -351477.86 0 -351477.86 838883.45 1897.9284 -450.07172 -805.38071 931.48782 19.851413 34.643103 45 61152 0 207.91167 -351477.98 0 -351477.98 838883.45 1901.593 -483.95382 -793.90415 951.90058 20.435999 28.97379 46 61152 0 194.09047 -351478.2 0 -351478.2 838883.45 1908.8573 -553.40624 -773.17965 993.51295 21.484231 17.947773 47 61152 0 185.62526 -351478.36 0 -351478.36 838883.45 1913.9731 -589.29075 -767.80659 1014.602 21.775573 12.702187 48 61152 0 180.88758 -351478.5 0 -351478.5 838883.45 1921.0563 -616.0458 -762.34779 1023.0877 22.346977 10.628928 49 61152 0 177.6603 -351478.58 0 -351478.58 838883.45 1926.6995 -633.09466 -760.62395 1029.7071 22.635133 9.2777339 50 61152 0 177.29029 -351478.64 0 -351478.64 838883.45 1926.8799 -632.84606 -762.16297 1029.7476 22.589829 9.3072688 51 61152 0 177.54695 -351478.65 0 -351478.65 838883.45 1926.9981 -632.71089 -761.64637 1029.1473 22.577163 9.3635971 52 61152 0 177.97534 -351478.66 0 -351478.66 838883.45 1927.446 -632.00882 -761.51115 1027.6814 22.479873 9.630778 53 61152 0 178.03229 -351478.67 0 -351478.67 838883.45 1927.9428 -630.69442 -763.15157 1026.4329 22.372282 10.105378 54 61152 0 178.15854 -351478.68 0 -351478.68 838883.45 1927.6691 -629.90917 -763.28436 1025.3288 22.319643 10.581264 55 61152 0 178.05701 -351478.69 0 -351478.69 838883.45 1926.7542 -627.97412 -764.60901 1023.8003 22.240867 11.605821 56 61152 0 178.14502 -351478.7 0 -351478.7 838883.45 1925.1086 -624.80139 -765.8721 1021.2541 22.129456 13.287847 57 61152 0 178.3479 -351478.71 0 -351478.71 838883.45 1924.1176 -623.14466 -765.92924 1019.9127 22.07647 14.18196 58 61152 0 178.22879 -351478.72 0 -351478.72 838883.45 1923.5088 -621.82769 -766.99472 1019.4547 22.008059 14.717697 59 61152 0 178.23497 -351478.73 0 -351478.73 838883.45 1922.8587 -621.02037 -767.13338 1019.0061 21.956131 15.066165 60 61152 0 178.07665 -351478.74 0 -351478.74 838883.45 1920.899 -618.79723 -767.87181 1017.9359 21.8234 16.019677 61 61152 0 177.51093 -351478.76 0 -351478.76 838883.45 1918.0352 -615.14857 -770.35379 1016.5887 21.623636 17.572137 62 61152 0 177.02286 -351478.79 0 -351478.79 838883.45 1911.4352 -607.55918 -772.80746 1012.6228 21.293975 21.034336 63 61152 0 177.17894 -351478.84 0 -351478.84 838883.45 1904.1295 -600.40064 -772.19204 1007.2124 21.090545 24.790073 64 61152 0 176.5349 -351478.88 0 -351478.88 838883.45 1895.2986 -589.30676 -776.38717 1001.0332 20.743111 30.171014 65 61152 0 175.30586 -351478.94 0 -351478.94 838883.45 1891.7164 -584.54257 -781.25627 999.16702 20.535674 32.58887 66 61152 0 175.33991 -351478.96 0 -351478.96 838883.45 1892.2161 -585.42399 -780.77242 999.00197 20.549937 32.448994 67 61152 0 175.22943 -351478.96 0 -351478.96 838883.45 1893.4348 -586.52598 -781.22053 999.04693 20.571039 32.14662 68 61152 0 175.26196 -351478.97 0 -351478.97 838883.45 1895.1112 -588.34817 -780.97717 998.9105 20.641263 31.66686 69 61152 0 175.17667 -351478.98 0 -351478.98 838883.45 1897.9781 -591.85043 -780.59764 999.03969 20.795375 30.681843 70 61152 0 175.04693 -351478.98 0 -351478.98 838883.45 1900.7029 -595.34676 -780.21533 999.39536 20.980809 29.67609 71 61152 0 174.94543 -351478.99 0 -351478.99 838883.45 1900.56 -595.63931 -780.08437 999.68187 20.983311 29.608669 72 61152 0 174.73781 -351478.99 0 -351478.99 838883.45 1900.1042 -596.17897 -779.71178 1000.4307 20.967666 29.453279 73 61152 0 174.59456 -351478.99 0 -351478.99 838883.45 1899.8104 -596.65939 -779.36731 1001.065 20.951511 29.294659 74 61152 0 174.3167 -351479 0 -351479 838883.45 1899.4316 -597.64586 -778.8357 1002.2559 20.941523 28.995944 75 61152 0 173.99164 -351479 0 -351479 838883.45 1899.2332 -598.81137 -778.4469 1003.4567 20.94668 28.678473 76 61152 0 173.69651 -351479.01 0 -351479.01 838883.45 1899.3257 -600.45896 -777.77717 1004.6359 20.971505 28.230679 77 61152 0 172.54368 -351479.02 0 -351479.02 838883.45 1900.0086 -606.89028 -775.48729 1009.043 21.100254 26.549354 78 61152 0 169.3632 -351479.04 0 -351479.04 838883.45 1901.9872 -622.83741 -771.06024 1019.9593 21.369129 22.487564 79 61152 0 168.10968 -351479.05 0 -351479.05 838883.45 1902.9973 -629.64414 -769.02415 1024.0521 21.470397 20.813397 80 61152 0 166.58353 -351479.07 0 -351479.07 838883.45 1905.2698 -639.43526 -766.084 1029.0969 21.64551 18.585282 81 61152 0 165.09132 -351479.07 0 -351479.07 838883.45 1907.5448 -648.49318 -763.77765 1033.7506 21.786503 16.53398 82 61152 0 164.58609 -351479.08 0 -351479.08 838883.45 1908.1295 -650.62251 -763.74869 1034.6885 21.794595 16.135717 83 61152 0 164.40987 -351479.09 0 -351479.09 838883.45 1908.6061 -651.30031 -764.07623 1034.6804 21.792396 16.170036 84 61152 0 164.45852 -351479.1 0 -351479.1 838883.45 1908.6793 -650.98135 -764.32235 1034.1408 21.794795 16.42488 85 61152 0 164.51392 -351479.1 0 -351479.1 838883.45 1908.4131 -649.97457 -764.89678 1032.6152 21.814678 17.235274 86 61152 0 164.4862 -351479.11 0 -351479.11 838883.45 1907.7673 -647.72341 -766.58531 1029.7801 21.81965 18.929958 87 61152 0 164.37303 -351479.12 0 -351479.12 838883.45 1907.3653 -646.88392 -767.36229 1029.2095 21.793689 19.462013 88 61152 0 164.32575 -351479.12 0 -351479.12 838883.45 1906.4079 -645.46526 -767.9654 1028.0508 21.763707 20.384373 89 61152 0 164.37437 -351479.12 0 -351479.12 838883.45 1906.2014 -645.25476 -767.82349 1027.8188 21.752733 20.534792 90 61152 0 164.36899 -351479.13 0 -351479.13 838883.45 1906.1395 -645.0206 -768.01197 1027.8075 21.723032 20.627774 91 61152 0 164.38349 -351479.13 0 -351479.13 838883.45 1905.9268 -644.70868 -768.06769 1027.6539 21.692181 20.781239 92 61152 0 164.35541 -351479.13 0 -351479.13 838883.45 1905.332 -643.88862 -768.37715 1027.3015 21.611198 21.222263 93 61152 0 164.17779 -351479.14 0 -351479.14 838883.45 1903.2923 -641.16858 -769.59036 1026.0966 21.377884 22.769847 94 61152 0 163.95029 -351479.15 0 -351479.15 838883.45 1900.0103 -637.31504 -770.8444 1023.899 21.10507 25.240197 95 61152 0 163.62977 -351479.15 0 -351479.15 838883.45 1897.4116 -634.01239 -772.50988 1022.1211 20.887107 27.430475 96 61152 0 163.48896 -351479.16 0 -351479.16 838883.45 1896.8261 -633.27453 -773.08473 1021.3828 20.858593 28.119407 97 61152 0 163.44919 -351479.16 0 -351479.16 838883.45 1897.1774 -633.56759 -773.26223 1020.7423 20.919108 28.485983 98 61152 0 163.08847 -351479.17 0 -351479.17 838883.45 1898.1976 -634.55464 -774.37753 1019.666 21.107357 28.942528 99 61152 0 162.91862 -351479.17 0 -351479.17 838883.45 1898.9195 -635.49081 -774.67285 1018.9026 21.231805 29.221309 100 61152 0 162.96122 -351479.17 0 -351479.17 838883.45 1898.7766 -635.67795 -774.21501 1019.028 21.221316 29.161771 101 61152 0 162.72005 -351479.18 0 -351479.18 838883.45 1898.1982 -636.06999 -773.96804 1019.8179 21.205258 28.883073 102 61152 0 162.61621 -351479.18 0 -351479.18 838883.45 1897.7659 -636.51765 -773.39961 1020.6446 21.182401 28.576452 103 61152 0 162.55784 -351479.18 0 -351479.18 838883.45 1897.6141 -636.99046 -772.95009 1021.3875 21.169941 28.307173 104 61152 0 162.30995 -351479.18 0 -351479.18 838883.45 1897.7811 -637.82669 -773.02456 1022.4177 21.16439 27.96478 105 61152 0 162.20841 -351479.18 0 -351479.18 838883.45 1897.9012 -638.47515 -772.80081 1023.0715 21.163594 27.714574 106 61152 0 162.24008 -351479.18 0 -351479.18 838883.45 1897.8755 -638.57743 -772.57779 1023.0251 21.171314 27.68526 107 61152 0 162.19886 -351479.18 0 -351479.18 838883.45 1897.8599 -638.74238 -772.52092 1022.9993 21.186391 27.636597 108 61152 0 162.17962 -351479.18 0 -351479.18 838883.45 1897.8976 -639.01851 -772.34025 1023.0153 21.19949 27.5663 109 61152 0 162.0003 -351479.19 0 -351479.19 838883.45 1898.1418 -639.99273 -772.14821 1023.1963 21.246353 27.30728 110 61152 0 161.51427 -351479.19 0 -351479.19 838883.45 1899.264 -642.78613 -771.93508 1024.1255 21.355619 26.527841 111 61152 0 161.02196 -351479.19 0 -351479.19 838883.45 1900.5594 -646.09634 -771.39721 1025.2789 21.463618 25.610105 112 61152 0 161.03422 -351479.19 0 -351479.19 838883.45 1900.4812 -646.27362 -771.10487 1025.4013 21.456294 25.58702 113 61152 0 160.87035 -351479.2 0 -351479.2 838883.45 1899.8527 -646.31561 -770.92606 1025.979 21.421844 25.59253 114 61152 0 160.76921 -351479.2 0 -351479.2 838883.45 1899.5658 -646.21901 -771.03917 1026.1985 21.409564 25.60336 115 61152 0 160.806 -351479.2 0 -351479.2 838883.45 1899.4634 -646.16045 -770.88499 1026.2275 21.402845 25.620289 116 61152 0 160.77934 -351479.2 0 -351479.2 838883.45 1899.3607 -646.12341 -770.89931 1026.2968 21.395672 25.633613 117 61152 0 160.69604 -351479.2 0 -351479.2 838883.45 1899.2397 -646.13026 -771.02125 1026.4083 21.386831 25.649914 118 61152 0 160.62283 -351479.2 0 -351479.2 838883.45 1898.9063 -646.083 -770.95478 1026.5851 21.365857 25.714284 119 61152 0 160.30967 -351479.2 0 -351479.2 838883.45 1897.4606 -645.74824 -770.78337 1027.2359 21.281046 26.003745 120 61152 0 159.99601 -351479.21 0 -351479.21 838883.45 1896.5714 -645.63931 -770.94403 1027.6329 21.224498 26.21345 121 61152 0 159.88747 -351479.21 0 -351479.21 838883.45 1896.3559 -645.73627 -770.95725 1027.7341 21.204827 26.300695 122 61152 0 159.86877 -351479.21 0 -351479.21 838883.45 1896.582 -645.94569 -771.03003 1027.607 21.218835 26.311184 123 61152 0 159.79839 -351479.21 0 -351479.21 838883.45 1897.1605 -646.39964 -771.36572 1027.2128 21.26334 26.330948 124 61152 0 159.84592 -351479.21 0 -351479.21 838883.45 1897.9261 -647.05669 -771.33167 1026.7114 21.312394 26.35547 125 61152 0 159.79548 -351479.21 0 -351479.21 838883.45 1898.1339 -647.32165 -771.42577 1026.583 21.333842 26.358632 126 61152 0 159.57598 -351479.21 0 -351479.21 838883.45 1898.2804 -648.03614 -771.51633 1026.6063 21.371315 26.346567 127 61152 0 159.40028 -351479.21 0 -351479.21 838883.45 1898.397 -648.72286 -771.4733 1026.6974 21.403911 26.344302 128 61152 0 159.40099 -351479.21 0 -351479.21 838883.45 1898.3647 -648.78513 -771.37663 1026.7789 21.401961 26.361254 129 61152 0 159.36341 -351479.22 0 -351479.22 838883.45 1898.2204 -648.72923 -771.40093 1026.9103 21.388465 26.38759 130 61152 0 159.34788 -351479.22 0 -351479.22 838883.45 1898.0605 -648.67906 -771.3378 1027.0905 21.370232 26.408772 131 61152 0 159.29667 -351479.22 0 -351479.22 838883.45 1897.8166 -648.62511 -771.30144 1027.3043 21.351969 26.43181 132 61152 0 159.19559 -351479.22 0 -351479.22 838883.45 1897.3904 -648.57822 -771.22539 1027.6198 21.328208 26.456149 133 61152 0 158.98586 -351479.22 0 -351479.22 838883.45 1896.4454 -648.60551 -770.88228 1028.4058 21.260454 26.50749 134 61152 0 158.76324 -351479.22 0 -351479.22 838883.45 1895.8825 -648.76691 -770.82587 1028.8964 21.221739 26.54503 135 61152 0 158.00238 -351479.22 0 -351479.22 838883.45 1894.8917 -649.97213 -770.91242 1030.162 21.144209 26.729084 136 61152 0 156.5162 -351479.23 0 -351479.23 838883.45 1893.1254 -652.81473 -770.7621 1032.3629 21.022837 27.169189 137 61152 0 154.72781 -351479.24 0 -351479.24 838883.45 1891.1685 -656.52794 -770.45712 1034.6329 20.938433 27.762967 138 61152 0 153.7503 -351479.25 0 -351479.25 838883.45 1890.941 -658.97599 -770.71409 1034.9723 21.03045 28.169208 139 61152 0 153.27672 -351479.26 0 -351479.26 838883.45 1891.1555 -660.51046 -770.81493 1034.6682 21.081725 28.386518 140 61152 0 153.0837 -351479.26 0 -351479.26 838883.45 1891.7795 -661.68044 -770.84798 1034.3772 21.136725 28.536048 141 61152 0 152.85696 -351479.26 0 -351479.26 838883.45 1892.2874 -662.41872 -771.2978 1034.3022 21.184529 28.590893 142 61152 0 152.75681 -351479.26 0 -351479.26 838883.45 1892.5706 -662.90389 -771.39626 1034.1974 21.20795 28.59062 143 61152 0 152.71088 -351479.26 0 -351479.26 838883.45 1892.7081 -663.13871 -771.43671 1034.1246 21.245641 28.602343 144 61152 0 152.68434 -351479.27 0 -351479.27 838883.45 1892.7317 -663.2443 -771.43443 1034.0695 21.267542 28.614116 145 61152 0 152.67666 -351479.27 0 -351479.27 838883.45 1892.7033 -663.25326 -771.42005 1034.0623 21.267376 28.618759 146 61152 0 152.66478 -351479.27 0 -351479.27 838883.45 1892.6689 -663.24849 -771.42607 1034.0764 21.269166 28.628543 147 61152 0 152.65777 -351479.27 0 -351479.27 838883.45 1892.6276 -663.25069 -771.40354 1034.0839 21.271415 28.636751 148 61152 0 152.62947 -351479.27 0 -351479.27 838883.45 1892.5004 -663.25674 -771.35529 1034.1578 21.279369 28.66367 149 61152 0 152.57153 -351479.27 0 -351479.27 838883.45 1892.3935 -663.30178 -771.37714 1034.3165 21.287669 28.687669 150 61152 0 152.49568 -351479.27 0 -351479.27 838883.45 1892.2079 -663.46962 -771.25128 1034.4645 21.296932 28.707535 151 61152 0 152.35942 -351479.27 0 -351479.27 838883.45 1892.0315 -663.69076 -771.26249 1034.7358 21.307176 28.745196 152 61152 0 152.31734 -351479.27 0 -351479.27 838883.45 1892.0539 -663.71724 -771.38461 1034.733 21.305717 28.765636 153 61152 0 152.29107 -351479.27 0 -351479.27 838883.45 1892.0586 -663.80501 -771.3804 1034.6184 21.299085 28.796808 154 61152 0 152.30338 -351479.27 0 -351479.27 838883.45 1892.0711 -663.82356 -771.3374 1034.595 21.295995 28.799277 155 61152 0 152.30035 -351479.27 0 -351479.27 838883.45 1892.1568 -663.84568 -771.41003 1034.6161 21.289135 28.809308 156 61152 0 152.30758 -351479.27 0 -351479.27 838883.45 1892.2136 -663.90626 -771.38463 1034.5789 21.279526 28.823325 157 61152 0 152.23892 -351479.27 0 -351479.27 838883.45 1892.2904 -664.05348 -771.52016 1034.4705 21.253647 28.901669 158 61152 0 152.18399 -351479.27 0 -351479.27 838883.45 1892.3093 -664.19567 -771.56167 1034.3347 21.231603 28.983727 159 61152 0 152.17452 -351479.27 0 -351479.27 838883.45 1892.2957 -664.24147 -771.53066 1034.3278 21.223431 29.025153 160 61152 0 152.15892 -351479.27 0 -351479.27 838883.45 1892.2767 -664.22237 -771.57761 1034.4049 21.224916 29.034336 161 61152 0 152.16683 -351479.27 0 -351479.27 838883.45 1892.156 -664.19745 -771.45805 1034.4921 21.232094 29.046585 162 61152 0 152.13399 -351479.27 0 -351479.27 838883.45 1891.9735 -664.12762 -771.44387 1034.6789 21.245801 29.070373 163 61152 0 152.09077 -351479.27 0 -351479.27 838883.45 1891.9315 -664.13264 -771.52654 1034.7067 21.250764 29.080383 164 61152 0 152.06886 -351479.27 0 -351479.27 838883.45 1891.8599 -664.18699 -771.46635 1034.6645 21.256687 29.091213 165 61152 0 152.07171 -351479.27 0 -351479.27 838883.45 1891.8654 -664.22154 -771.4287 1034.6498 21.25786 29.095401 166 61152 0 152.04407 -351479.27 0 -351479.27 838883.45 1891.958 -664.3037 -771.52206 1034.6923 21.257212 29.106942 167 61152 0 152.02664 -351479.27 0 -351479.27 838883.45 1892.0339 -664.43741 -771.51658 1034.697 21.255788 29.122412 168 61152 0 151.98631 -351479.27 0 -351479.27 838883.45 1892.0221 -664.57986 -771.48329 1034.655 21.255903 29.152877 169 61152 0 151.91474 -351479.27 0 -351479.27 838883.45 1891.9989 -664.68222 -771.57247 1034.669 21.255198 29.185685 170 61152 0 151.72531 -351479.27 0 -351479.27 838883.45 1891.8051 -665.09013 -771.53904 1034.7862 21.24667 29.31374 171 61152 0 151.26665 -351479.27 0 -351479.27 838883.45 1891.3109 -666.16641 -771.34451 1035.2167 21.224488 29.677662 172 61152 0 150.68424 -351479.27 0 -351479.27 838883.45 1890.8718 -667.31917 -771.49994 1035.8755 21.18739 30.095411 173 61152 0 150.47666 -351479.27 0 -351479.27 838883.45 1890.7977 -667.71299 -771.65468 1036.1716 21.161721 30.244405 174 61152 0 150.45383 -351479.27 0 -351479.27 838883.45 1890.7802 -667.76172 -771.657 1036.2302 21.161563 30.27803 175 61152 0 150.46508 -351479.27 0 -351479.27 838883.45 1890.7484 -667.7205 -771.63265 1036.2295 21.167532 30.285658 176 61152 0 150.47592 -351479.27 0 -351479.27 838883.45 1890.6551 -667.6143 -771.613 1036.2388 21.178123 30.309492 177 61152 0 150.47329 -351479.27 0 -351479.27 838883.45 1890.6087 -667.55558 -771.63321 1036.2363 21.184632 30.330087 178 61152 0 150.47617 -351479.27 0 -351479.27 838883.45 1890.576 -667.5225 -771.62503 1036.2163 21.186765 30.348405 179 61152 0 150.4756 -351479.27 0 -351479.27 838883.45 1890.5649 -667.50888 -771.6292 1036.2051 21.187641 30.35953 180 61152 0 150.47254 -351479.27 0 -351479.27 838883.45 1890.5698 -667.50814 -771.64405 1036.1989 21.188545 30.368115 181 61152 0 150.47292 -351479.27 0 -351479.27 838883.45 1890.5756 -667.51134 -771.64553 1036.18 21.188959 30.38293 182 61152 0 150.47106 -351479.27 0 -351479.27 838883.45 1890.5868 -667.51978 -771.65386 1036.137 21.187358 30.414534 183 61152 0 150.44735 -351479.27 0 -351479.27 838883.45 1890.6208 -667.53298 -771.74577 1036.048 21.183493 30.498727 184 61152 0 150.43796 -351479.27 0 -351479.27 838883.45 1890.6336 -667.54721 -771.77256 1035.9758 21.179314 30.566329 185 61152 0 150.43271 -351479.27 0 -351479.27 838883.45 1890.6265 -667.54766 -771.78071 1035.9502 21.176242 30.605066 186 61152 0 150.42728 -351479.27 0 -351479.27 838883.45 1890.6127 -667.54192 -771.78892 1035.9688 21.175663 30.607356 187 61152 0 150.42186 -351479.27 0 -351479.27 838883.45 1890.5541 -667.53809 -771.7504 1036.0244 21.172037 30.608446 188 61152 0 150.41371 -351479.27 0 -351479.27 838883.45 1890.5261 -667.53904 -771.7459 1036.0623 21.169807 30.609076 189 61152 0 150.39392 -351479.27 0 -351479.27 838883.45 1890.4613 -667.56409 -771.71544 1036.1525 21.165259 30.612534 190 61152 0 150.37133 -351479.27 0 -351479.27 838883.45 1890.3927 -667.61359 -771.66511 1036.2488 21.161777 30.6187 191 61152 0 150.3497 -351479.27 0 -351479.27 838883.45 1890.373 -667.65997 -771.66388 1036.3031 21.161882 30.626749 192 61152 0 150.34057 -351479.27 0 -351479.27 838883.45 1890.3819 -667.70322 -771.65693 1036.3118 21.163572 30.635878 193 61152 0 150.31634 -351479.27 0 -351479.27 838883.45 1890.4303 -667.82679 -771.65443 1036.3004 21.169015 30.664837 194 61152 0 150.28016 -351479.27 0 -351479.27 838883.45 1890.4886 -667.95564 -771.69251 1036.2911 21.173242 30.698994 195 61152 0 150.27182 -351479.27 0 -351479.27 838883.45 1890.4962 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61152 0 150.17194 -351479.27 0 -351479.27 838883.45 1890.348 -668.10838 -771.72383 1036.3708 21.151934 30.950779 205 61152 0 150.16595 -351479.27 0 -351479.27 838883.45 1890.3516 -668.13142 -771.72236 1036.372 21.151378 30.956654 206 61152 0 150.13751 -351479.27 0 -351479.27 838883.45 1890.3563 -668.20831 -771.7355 1036.3889 21.149644 30.97629 207 61152 0 150.1157 -351479.27 0 -351479.27 838883.45 1890.3572 -668.27141 -771.7387 1036.4109 21.148256 30.993718 208 61152 0 150.11066 -351479.27 0 -351479.27 838883.45 1890.3521 -668.29256 -771.72758 1036.4255 21.147911 31.003338 209 61152 0 150.10325 -351479.27 0 -351479.27 838883.45 1890.3351 -668.29983 -771.72551 1036.4487 21.147309 31.016569 210 61152 0 150.08951 -351479.27 0 -351479.27 838883.45 1890.2879 -668.30941 -771.70992 1036.498 21.145982 31.05277 211 61152 0 150.08395 -351479.27 0 -351479.27 838883.45 1890.2713 -668.31283 -771.7066 1036.5099 21.145884 31.066436 212 61152 0 150.07757 -351479.27 0 -351479.27 838883.45 1890.2663 -668.31674 -771.71685 1036.5 21.146022 31.077792 213 61152 0 150.07385 -351479.27 0 -351479.27 838883.45 1890.2639 -668.32261 -771.71978 1036.491 21.145368 31.090748 214 61152 0 150.07212 -351479.27 0 -351479.27 838883.45 1890.2668 -668.32968 -771.72075 1036.4921 21.144175 31.097726 215 61152 0 150.07077 -351479.27 0 -351479.27 838883.45 1890.2704 -668.33483 -771.7233 1036.4945 21.143353 31.101404 216 61152 0 150.06722 -351479.27 0 -351479.27 838883.45 1890.2763 -668.35101 -771.72361 1036.4968 21.142332 31.112438 217 61152 0 150.05263 -351479.27 0 -351479.27 838883.45 1890.2859 -668.39938 -771.72863 1036.5022 21.139469 31.149128 218 61152 0 150.01542 -351479.27 0 -351479.27 838883.45 1890.2789 -668.48256 -771.75014 1036.5106 21.135088 31.224063 219 61152 0 149.97113 -351479.27 0 -351479.27 838883.45 1890.2363 -668.57524 -771.74765 1036.5121 21.130299 31.334371 220 61152 0 149.86902 -351479.27 0 -351479.27 838883.45 1890.1318 -668.75213 -771.77262 1036.5524 21.112478 31.586473 221 61152 0 149.78343 -351479.27 0 -351479.27 838883.45 1890.0464 -668.8953 -771.80082 1036.6135 21.093961 31.792393 222 61152 0 149.73622 -351479.27 0 -351479.27 838883.45 1890.0032 -668.97658 -771.8179 1036.6795 21.079443 31.912539 223 61152 0 149.721 -351479.27 0 -351479.27 838883.45 1889.9888 -669.00109 -771.82468 1036.7197 21.074666 31.947473 224 61152 0 149.7085 -351479.27 0 -351479.27 838883.45 1889.9548 -669.03027 -771.79908 1036.7602 21.074909 31.96557 225 61152 0 149.68675 -351479.27 0 -351479.27 838883.45 1889.9159 -669.06164 -771.79397 1036.8194 21.076338 31.982863 226 61152 0 149.67442 -351479.27 0 -351479.27 838883.45 1889.8959 -669.0853 -771.78738 1036.843 21.078227 31.98892 227 61152 0 149.67029 -351479.27 0 -351479.27 838883.45 1889.8909 -669.10284 -771.77714 1036.8512 21.079076 31.990558 228 61152 0 149.66679 -351479.27 0 -351479.27 838883.45 1889.8951 -669.11579 -771.77896 1036.8575 21.080076 31.991305 229 61152 0 149.66251 -351479.27 0 -351479.27 838883.45 1889.9032 -669.14311 -771.77255 1036.862 21.082007 31.991358 230 61152 0 149.65773 -351479.27 0 -351479.27 838883.45 1889.912 -669.16477 -771.77408 1036.8696 21.083677 31.991615 231 61152 0 149.65653 -351479.27 0 -351479.27 838883.45 1889.9131 -669.1653 -771.77816 1036.8728 21.083785 31.991828 232 61152 0 149.65477 -351479.27 0 -351479.27 838883.45 1889.9101 -669.17418 -771.77165 1036.8751 21.084042 31.991963 233 61152 0 149.65371 -351479.27 0 -351479.27 838883.45 1889.9105 -669.17668 -771.77273 1036.8782 21.084058 31.992299 234 61152 0 149.65246 -351479.27 0 -351479.27 838883.45 1889.9122 -669.18144 -771.77337 1036.8827 21.084122 31.993743 235 61152 0 149.65088 -351479.27 0 -351479.27 838883.45 1889.9125 -669.19143 -771.76841 1036.8884 21.084262 31.996589 236 61152 0 149.64233 -351479.27 0 -351479.27 838883.45 1889.9135 -669.22345 -771.76304 1036.9129 21.08525 32.007793 237 61152 0 149.63255 -351479.27 0 -351479.27 838883.45 1889.9115 -669.25655 -771.75728 1036.9359 21.086222 32.020062 238 61152 0 149.63114 -351479.27 0 -351479.27 838883.45 1889.9086 -669.26158 -771.75365 1036.9361 21.085837 32.02333 239 61152 0 149.62891 -351479.27 0 -351479.27 838883.45 1889.9067 -669.2641 -771.75586 1036.9383 21.085549 32.028809 240 61152 0 149.6282 -351479.27 0 -351479.27 838883.45 1889.905 -669.26513 -771.75528 1036.9385 21.085136 32.033573 241 61152 0 149.6278 -351479.27 0 -351479.27 838883.45 1889.904 -669.26532 -771.75523 1036.9387 21.084625 32.037021 242 61152 0 149.6267 -351479.27 0 -351479.27 838883.45 1889.9025 -669.26391 -771.75847 1036.9399 21.083652 32.047055 243 61152 0 149.62599 -351479.27 0 -351479.27 838883.45 1889.8974 -669.26305 -771.75637 1036.9365 21.081374 32.066686 244 61152 0 149.62088 -351479.27 0 -351479.27 838883.45 1889.8841 -669.2594 -771.76206 1036.9316 21.074904 32.127399 245 61152 0 149.61319 -351479.27 0 -351479.27 838883.45 1889.8712 -669.26108 -771.7705 1036.9294 21.069989 32.179333 246 61152 0 149.60877 -351479.27 0 -351479.27 838883.45 1889.8647 -669.26775 -771.77067 1036.9284 21.068332 32.197444 247 61152 0 149.60485 -351479.27 0 -351479.27 838883.45 1889.8631 -669.27356 -771.77502 1036.9318 21.067776 32.210126 248 61152 0 149.60367 -351479.27 0 -351479.27 838883.45 1889.8627 -669.2799 -771.77182 1036.9325 21.067624 32.215996 249 61152 0 149.60077 -351479.27 0 -351479.27 838883.45 1889.8645 -669.28979 -771.77237 1036.9376 21.067607 32.221058 250 61152 0 149.58957 -351479.27 0 -351479.27 838883.45 1889.8684 -669.32923 -771.77045 1036.9567 21.068756 32.239214 251 61152 0 149.57704 -351479.27 0 -351479.27 838883.45 1889.8667 -669.37662 -771.75897 1036.9783 21.07048 32.261447 252 61152 0 149.57099 -351479.27 0 -351479.27 838883.45 1889.8664 -669.39331 -771.76008 1036.9896 21.070816 32.271239 253 61152 0 149.57081 -351479.27 0 -351479.27 838883.45 1889.8657 -669.3921 -771.76112 1036.9901 21.070566 32.272398 254 61152 0 149.57116 -351479.27 0 -351479.27 838883.45 1889.8615 -669.38894 -771.75909 1036.9896 21.069813 32.276954 255 61152 0 149.57061 -351479.27 0 -351479.27 838883.45 1889.8584 -669.38539 -771.7612 1036.991 21.06911 32.28149 256 61152 0 149.57072 -351479.27 0 -351479.27 838883.45 1889.8511 -669.38054 -771.75844 1036.9909 21.067792 32.291167 257 61152 0 149.57069 -351479.27 0 -351479.27 838883.45 1889.8503 -669.37984 -771.75842 1036.991 21.067612 32.292453 258 61152 0 149.57053 -351479.27 0 -351479.27 838883.45 1889.8506 -669.3793 -771.7597 1036.9915 21.067503 32.293094 259 61152 0 149.57048 -351479.27 0 -351479.27 838883.45 1889.8511 -669.37839 -771.7613 1036.9919 21.067178 32.295074 260 61152 0 149.57093 -351479.27 0 -351479.27 838883.45 1889.8508 -669.37808 -771.75999 1036.9908 21.066645 32.298976 261 61152 0 149.57063 -351479.27 0 -351479.27 838883.45 1889.8493 -669.37835 -771.75907 1036.9888 21.065622 32.308693 262 61152 0 149.56983 -351479.27 0 -351479.27 838883.45 1889.8492 -669.37806 -771.76162 1036.9896 21.065245 32.312108 263 61152 0 149.56939 -351479.27 0 -351479.27 838883.45 1889.8486 -669.37854 -771.76191 1036.9898 21.065048 32.31414 264 61152 0 149.56832 -351479.27 0 -351479.27 838883.45 1889.8464 -669.38063 -771.76085 1036.9895 21.064502 32.322481 265 61152 0 149.56832 -351479.27 0 -351479.27 838883.45 1889.8464 -669.38063 -771.76085 1036.9895 21.064502 32.322481 Loop time of 281.947 on 2 procs for 265 steps with 61152 atoms 66.6% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -351466.334917192 -351479.271549064 -351479.271549064 Force two-norm initial, final = 3.4009026 0.0027144345 Force max component initial, final = 0.24346734 0.00013334744 Final line search alpha, max atom move = 0.00390625 5.2088842e-07 Iterations, force evaluations = 265 997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.39 | 232.95 | 233.52 | 3.7 | 82.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 44.796 | 44.801 | 44.807 | 0.1 | 15.89 Output | 0.077121 | 0.084481 | 0.091841 | 2.5 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.109 | | | 1.46 Nlocal: 30576 ave 30576 max 30576 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 31908.5 ave 31910 max 31907 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 3.0687e+06 ave 3.07e+06 max 3.06739e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 6137390 Ave neighs/atom = 100.36287 Neighbor list builds = 0 Dangerous builds = 0 Setting up cg style minimization ... Unit style : metal Current step : 265 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) = 40.29 | 40.29 | 40.29 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 265 61152 0 149.56832 -351479.27 0 -351479.27 838883.45 1889.8464 -669.38063 -771.76085 1036.9895 21.064502 32.322481 266 61152 0 85.633651 -351479.4 0 -351479.4 838903.36 1514.2581 -564.92874 -692.42836 1056.8308 -21.770414 -8.7349321 267 61152 0 39.907716 -351479.51 0 -351479.51 838917.57 1151.0533 -443.92114 -587.40902 1069.2667 30.323873 12.575488 268 61152 0 11.785917 -351479.61 0 -351479.61 838926.24 803.29896 -309.13739 -458.80382 1070.0101 -61.258615 -31.263643 269 61152 0 -0.26855252 -351479.68 0 -351479.68 838929.86 468.90717 -166.59294 -303.11989 1048.0676 212.506 102.92408 270 61152 0 -6.6473984 -351479.74 0 -351479.74 838931.68 183.87484 -41.344957 -162.47207 1010.6599 -232.6846 -113.51126 271 61152 0 -9.0399681 -351479.78 0 -351479.78 838932.25 -42.066806 56.148052 -41.20115 962.65656 -199.76468 -96.981228 272 61152 0 -7.2636317 -351479.79 0 -351479.79 838931.67 -34.507722 51.313354 -38.596527 947.38705 -18.222332 -8.4752293 273 61152 0 1.6559788 -351479.82 0 -351479.82 838928.74 15.510651 23.248916 -33.79163 855.11836 85.764871 42.150361 274 61152 0 3.0470656 -351479.84 0 -351479.84 838928.16 45.734466 1.580506 -38.173775 765.55936 -225.65797 -109.96315 275 61152 0 3.5215137 -351479.86 0 -351479.86 838927.87 68.656482 -17.726235 -40.365705 676.06175 -272.97517 -133.18416 276 61152 0 2.4874122 -351479.89 0 -351479.89 838928.13 66.346621 -21.313961 -37.570424 636.07038 89.839272 44.033411 277 61152 0 -1.1827213 -351479.9 0 -351479.9 838929.14 50.759464 -17.452796 -36.854832 550.81649 143.96412 70.380803 278 61152 0 -1.4275632 -351479.91 0 -351479.91 838929.17 47.43621 -14.757213 -36.961686 530.00351 -14.618733 -7.1240978 279 61152 0 0.86156731 -351479.93 0 -351479.93 838928.3 26.931971 1.5152693 -25.862538 446.51537 13.696038 7.0279006 280 61152 0 -1.9307041 -351479.94 0 -351479.94 838929.03 20.372398 -2.5283668 -23.636143 361.13883 -152.5236 -75.47508 281 61152 0 -3.8214265 -351479.95 0 -351479.95 838929.47 12.442003 -5.5350639 -18.371219 275.28923 -69.176853 -35.110765 282 61152 0 -2.7158526 -351479.96 0 -351479.96 838929.12 12.404477 -4.217102 -16.334933 269.38966 21.628574 10.098659 283 61152 0 10.305199 -351479.96 0 -351479.96 838924.88 20.709703 11.813332 -1.6074387 183.04308 28.890263 20.016951 284 61152 0 6.6456991 -351479.96 0 -351479.96 838926.02 17.199413 7.8775938 -5.1399092 178.47842 -17.402499 -6.5839156 285 61152 0 -46.855206 -351479.97 0 -351479.97 838942.64 -41.640317 -50.269194 -48.656108 93.169754 13.447568 -33.073435 286 61152 0 -20.054122 -351479.97 0 -351479.97 838934.2 -15.754153 -23.053385 -21.354829 71.334644 -12.487811 5.8825322 287 61152 0 4.5275377 -351479.97 0 -351479.97 838926.47 7.7955436 2.8215584 2.9655112 60.506019 19.611226 19.221599 288 61152 0 45.056187 -351479.97 0 -351479.97 838913.72 46.817288 46.112502 42.238772 38.984074 20.884814 4.6058173 289 61152 0 37.152768 -351479.97 0 -351479.97 838916.19 38.907564 38.58147 33.969269 33.588056 -11.046557 -10.355495 290 61152 0 -14.195918 -351479.97 0 -351479.97 838932.27 -12.911195 -12.93964 -16.736917 22.589167 -6.0212394 3.0180966 291 61152 0 -12.627359 -351479.97 0 -351479.97 838931.78 -11.473795 -11.606472 -14.801809 21.280054 3.0470874 4.095137 292 61152 0 0.96445108 -351479.97 0 -351479.97 838927.51 2.0852945 1.2899753 -0.48191656 18.756102 -2.7017686 -6.5702502 293 61152 0 9.681316 -351479.97 0 -351479.97 838924.77 10.665846 9.4262648 8.9518375 16.124845 2.5913904 -3.0072858 294 61152 0 8.3636148 -351479.97 0 -351479.97 838925.18 9.2545945 7.7995149 8.0367348 13.415694 -0.84642885 2.054745 295 61152 0 1.2820923 -351479.97 0 -351479.97 838927.4 2.0250025 0.86814203 0.95313231 12.06547 0.48408871 0.33664835 296 61152 0 -0.75402796 -351479.97 0 -351479.97 838928.04 -0.11228163 -0.85733645 -1.2924658 10.702177 -2.9802454 -1.6562017 297 61152 0 -3.5264721 -351479.97 0 -351479.97 838928.9 -3.1625687 -3.095409 -4.3214385 7.9653796 0.54774565 -0.1408186 298 61152 0 1.4662441 -351479.97 0 -351479.97 838927.33 1.7437956 1.8246037 0.83033309 5.2808498 -1.523127 0.20537977 299 61152 0 2.6212966 -351479.97 0 -351479.97 838926.97 2.8278119 2.8410127 2.1950652 3.9471662 1.5205475 1.1383056 300 61152 0 2.80954 -351479.97 0 -351479.97 838926.91 2.9684097 2.8638216 2.5963888 2.6192934 2.0150088 0.60667414 301 61152 0 2.3719109 -351479.97 0 -351479.97 838927.04 2.5358959 2.4046736 2.1751631 2.4537881 0.64659551 -0.027162514 302 61152 0 2.3719109 -351479.97 0 -351479.97 838927.04 2.5358959 2.4046736 2.1751631 2.4537881 0.64659551 -0.027162514 Loop time of 40.5279 on 2 procs for 37 steps with 61152 atoms 66.9% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -351479.271549064 -351479.970507797 -351479.970507797 Force two-norm initial, final = 1182.4709 2.8505173 Force max component initial, final = 989.50453 1.6593794 Final line search alpha, max atom move = 9.1954795e-10 1.5258789e-09 Iterations, force evaluations = 37 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.536 | 33.552 | 33.568 | 0.3 | 82.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.9466 | 5.9945 | 6.0424 | 2.0 | 14.79 Output | 0.009714 | 0.010125 | 0.010535 | 0.4 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9712 | | | 2.40 Nlocal: 30576 ave 30576 max 30576 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 31914 ave 31914 max 31914 min Histogram: 2 0 0 0 0 0 0 0 0 0 Neighs: 3.06552e+06 ave 3.0707e+06 max 3.06034e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 6131048 Ave neighs/atom = 100.25916 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:05:24