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 (121.01227 184.29019 37.615751) with tilt (0 -0.41839529 0) 1 by 2 by 1 MPI processor grid reading atoms ... 61152 atoms reading velocities ... 61152 velocities read_data CPU = 0.221 seconds Changing box ... triclinic box = (0 0 0) to (121.01227 184.29019 37.615751) with tilt (0 -0.41839529 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 = 26 40 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) = 43.12 | 43.12 | 43.12 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 61152 0 387.33607 -351464.42 0 -351464.42 838882.91 1682.4501 557.45419 -1077.8961 725.21725 2.6558499 41.539522 1 61152 0 367.85077 -351465.19 0 -351465.19 838882.91 1682.1411 529.02892 -1107.6177 751.73062 2.0767578 42.023224 2 61152 0 355.46025 -351465.76 0 -351465.76 838882.91 1676.455 504.72261 -1114.7968 769.6826 1.2889136 42.32518 3 61152 0 353.11076 -351466.19 0 -351466.19 838882.91 1664.3289 498.72085 -1103.7175 769.00626 0.91315325 42.632983 4 61152 0 351.22286 -351466.41 0 -351466.41 838882.91 1659.2369 495.32077 -1100.8891 771.7079 0.42123641 43.229161 5 61152 0 348.72484 -351466.71 0 -351466.71 838882.91 1644.7858 479.33649 -1077.9478 779.25483 -0.26298447 44.590378 6 61152 0 330.31876 -351467.27 0 -351467.27 838882.91 1625.6142 436.35822 -1071.0162 815.5237 -1.1946736 46.296551 7 61152 0 319.67726 -351467.54 0 -351467.54 838882.91 1620.5489 420.13824 -1081.6554 832.61017 -1.0727623 46.571844 8 61152 0 316.96023 -351467.7 0 -351467.7 838882.91 1616.3762 414.03212 -1079.5276 835.003 -0.9313594 46.753849 9 61152 0 314.0915 -351467.83 0 -351467.83 838882.91 1612.2325 413.83112 -1083.7891 834.09565 -0.54133358 47.217483 10 61152 0 310.60016 -351467.96 0 -351467.96 838882.91 1605.4859 412.52451 -1086.2099 832.02736 0.091172927 47.96708 11 61152 0 306.67036 -351468.05 0 -351468.05 838882.91 1599.3327 412.36985 -1091.6915 831.06255 0.79121377 48.675804 12 61152 0 305.66624 -351468.11 0 -351468.11 838882.91 1598.9808 411.74706 -1093.7291 831.6801 0.85141788 48.792934 13 61152 0 304.12248 -351468.2 0 -351468.2 838882.91 1598.5877 406.47004 -1092.6903 834.13444 0.89566695 49.305623 14 61152 0 302.66202 -351468.27 0 -351468.27 838882.91 1598.5294 401.20507 -1091.7484 835.68938 0.81238071 49.619609 15 61152 0 297.63827 -351468.38 0 -351468.38 838882.91 1598.0701 384.9979 -1090.1532 840.85853 1.3894329 50.823696 16 61152 0 286.94727 -351468.51 0 -351468.51 838882.91 1597.5313 352.24719 -1088.9367 852.24714 2.0163878 52.859452 17 61152 0 278.9457 -351468.75 0 -351468.75 838882.91 1595.1489 335.1786 -1093.4904 858.97198 2.4203359 53.838937 18 61152 0 273.75775 -351468.94 0 -351468.94 838882.91 1592.462 328.83763 -1100.0264 861.587 3.3168384 54.481463 19 61152 0 272.26971 -351469.01 0 -351469.01 838882.91 1590.7756 325.4001 -1099.3666 861.05251 3.2819014 54.499566 20 61152 0 271.67279 -351469.07 0 -351469.07 838882.91 1590.1478 320.46766 -1095.5971 859.05019 3.2946229 54.646979 21 61152 0 270.09915 -351469.11 0 -351469.11 838882.91 1590.1829 315.79004 -1095.6755 858.83566 3.3685744 54.822234 22 61152 0 267.1027 -351469.17 0 -351469.17 838882.91 1591.077 308.59006 -1098.359 860.88174 3.3916692 54.992509 23 61152 0 263.88302 -351469.22 0 -351469.22 838882.91 1593.6406 298.46311 -1100.4547 862.30854 3.464979 55.315491 24 61152 0 220.70456 -351470.14 0 -351470.14 838882.91 1615.3219 144.26545 -1097.4737 881.09005 3.3262844 59.357906 25 61152 0 169.76817 -351471.81 0 -351471.81 838882.91 1612.7538 -25.057707 -1078.3915 912.79823 3.88051 63.635875 26 61152 0 136.56318 -351473.15 0 -351473.15 838882.91 1608.482 -116.81302 -1081.9794 947.7474 4.0165944 66.604107 27 61152 0 113.00327 -351474.17 0 -351474.17 838882.91 1603.6004 -191.57172 -1073.0189 985.84635 6.1924456 70.66875 28 61152 0 94.231935 -351474.99 0 -351474.99 838882.91 1596.8262 -258.12911 -1056.0013 1026.762 13.468159 76.002889 29 61152 0 77.735676 -351475.59 0 -351475.59 838882.91 1587.3859 -317.24217 -1036.9367 1061.9787 22.353558 79.907121 30 61152 0 60.459365 -351476.19 0 -351476.19 838882.91 1580.8836 -379.81167 -1019.6938 1089.7831 25.2128 78.98127 31 61152 0 48.297798 -351476.61 0 -351476.61 838882.91 1584.6774 -421.26174 -1018.5223 1105.2953 22.757048 75.512533 32 61152 0 36.945141 -351477.04 0 -351477.04 838882.91 1593.3331 -463.98263 -1018.515 1115.2249 19.287509 71.551788 33 61152 0 27.523778 -351477.42 0 -351477.42 838882.91 1602.1941 -503.67127 -1015.9515 1124.9933 16.376122 68.203057 34 61152 0 18.971618 -351477.73 0 -351477.73 838882.91 1608.9661 -538.47197 -1013.5793 1137.3398 15.734773 66.982092 35 61152 0 10.503394 -351477.99 0 -351477.99 838882.91 1610.2974 -572.0693 -1006.7179 1152.0448 16.755354 68.04642 36 61152 0 2.8837348 -351478.17 0 -351478.17 838882.91 1610.9491 -605.28715 -997.01071 1168.4507 17.584453 69.387945 37 61152 0 0.25920747 -351478.32 0 -351478.32 838882.91 1609.9051 -613.73372 -995.39374 1172.0777 17.601086 69.5105 38 61152 0 -3.763129 -351478.45 0 -351478.45 838882.91 1610.1022 -627.08155 -994.31006 1178.6639 18.149926 69.627665 39 61152 0 -9.0415667 -351478.54 0 -351478.54 838882.91 1611.628 -646.43264 -992.32007 1189.295 19.073863 69.767408 40 61152 0 -14.318492 -351478.66 0 -351478.66 838882.91 1612.315 -666.57927 -988.69125 1200.2458 20.140474 69.903572 41 61152 0 -18.632982 -351478.76 0 -351478.76 838882.91 1611.5103 -681.04105 -986.36816 1207.051 20.719816 70.035384 42 61152 0 -20.638282 -351478.84 0 -351478.84 838882.91 1611.4111 -689.09224 -984.23374 1208.5219 20.16946 70.054371 43 61152 0 -23.610458 -351478.91 0 -351478.91 838882.91 1614.5082 -704.45289 -980.88663 1213.3989 19.355518 69.823242 44 61152 0 -27.869799 -351479 0 -351479 838882.91 1619.112 -724.44837 -978.27305 1221.7316 18.982821 69.375618 45 61152 0 -30.017376 -351479.08 0 -351479.08 838882.91 1619.9328 -731.60696 -978.37801 1225.054 19.127619 69.090894 46 61152 0 -32.520507 -351479.14 0 -351479.14 838882.91 1621.4665 -741.29946 -977.72858 1230.0984 19.507434 68.767086 47 61152 0 -35.555809 -351479.2 0 -351479.2 838882.91 1622.5078 -752.35645 -976.8188 1235.4752 19.940976 68.56242 48 61152 0 -36.654082 -351479.24 0 -351479.24 838882.91 1622.0354 -756.1145 -975.88319 1236.4296 19.909691 68.650156 49 61152 0 -38.271845 -351479.27 0 -351479.27 838882.91 1622.5241 -763.32089 -974.01879 1238.9682 19.798741 68.744174 50 61152 0 -45.943275 -351479.37 0 -351479.37 838882.91 1625.8854 -795.91573 -967.79947 1252.533 19.581265 69.073072 51 61152 0 -67.279448 -351479.55 0 -351479.55 838882.91 1634.7031 -888.15046 -948.39096 1297.7349 19.380812 69.416823 52 61152 0 -79.790627 -351479.84 0 -351479.84 838882.91 1636.1419 -934.61745 -940.89637 1324.7812 19.893531 69.119836 53 61152 0 -89.378649 -351480.15 0 -351480.15 838882.91 1637.4855 -964.01343 -941.608 1344.5765 20.786943 68.440773 54 61152 0 -93.447582 -351480.25 0 -351480.25 838882.91 1638.5958 -978.76963 -940.16888 1354.0502 21.227837 68.077486 55 61152 0 -95.955075 -351480.32 0 -351480.32 838882.91 1638.0373 -988.8659 -937.03661 1358.4349 21.520128 67.997786 56 61152 0 -97.054221 -351480.34 0 -351480.34 838882.91 1638.139 -991.50774 -937.79396 1359.6451 21.639177 68.024526 57 61152 0 -98.479943 -351480.37 0 -351480.37 838882.91 1638.4736 -997.56717 -936.34625 1361.7804 21.842702 68.009129 58 61152 0 -100.33856 -351480.4 0 -351480.4 838882.91 1639.3717 -1006.6582 -933.72913 1365.1523 22.090695 67.825202 59 61152 0 -109.53403 -351480.51 0 -351480.51 838882.91 1644.7818 -1044.9339 -928.44999 1382.0848 23.001112 66.533673 60 61152 0 -122.37173 -351480.66 0 -351480.66 838882.91 1652.5782 -1097.4595 -922.23387 1407.9539 23.860851 63.970476 61 61152 0 -137.70606 -351480.8 0 -351480.8 838882.91 1659.215 -1156.714 -915.61919 1440.8274 24.490546 60.203574 62 61152 0 -154.63127 -351480.93 0 -351480.93 838882.91 1664.522 -1221.0347 -907.38112 1478.9693 24.712149 56.246506 63 61152 0 -158.31261 -351481.02 0 -351481.02 838882.91 1664.4956 -1233.7191 -905.71433 1485.9631 24.733138 56.000158 64 61152 0 -161.91703 -351481.1 0 -351481.1 838882.91 1663.2041 -1246.0962 -902.85902 1492.1734 24.823867 56.51642 65 61152 0 -164.81954 -351481.14 0 -351481.14 838882.91 1662.621 -1257.8637 -899.21592 1498.3876 24.75682 57.16391 66 61152 0 -165.91124 -351481.19 0 -351481.19 838882.91 1662.8277 -1261.4254 -899.13601 1500.686 24.682518 57.341762 67 61152 0 -166.71826 -351481.22 0 -351481.22 838882.91 1663.0423 -1263.293 -899.90408 1502.2346 24.657613 57.468146 68 61152 0 -167.60874 -351481.23 0 -351481.23 838882.91 1663.5252 -1266.3848 -899.96671 1504.6352 24.631928 57.733083 69 61152 0 -169.76395 -351481.25 0 -351481.25 838882.91 1664.3146 -1273.6059 -900.00059 1510.0732 24.583528 58.415922 70 61152 0 -175.67182 -351481.28 0 -351481.28 838882.91 1664.5607 -1293.4116 -898.16458 1523.4583 24.549328 60.391115 71 61152 0 -178.23732 -351481.31 0 -351481.31 838882.91 1664.0948 -1302.5779 -896.22885 1528.9688 24.417496 61.168994 72 61152 0 -178.73968 -351481.34 0 -351481.34 838882.91 1663.6169 -1305.1486 -894.68735 1528.6778 24.410428 60.967429 73 61152 0 -179.26631 -351481.35 0 -351481.35 838882.91 1663.72 -1306.8216 -894.69735 1529.0035 24.440415 60.788832 74 61152 0 -180.90854 -351481.37 0 -351481.37 838882.91 1664.8539 -1313.3711 -894.20842 1531.4324 24.441526 59.968882 75 61152 0 -182.69901 -351481.39 0 -351481.39 838882.91 1666.1147 -1320.6072 -893.60455 1534.5192 24.373997 59.095281 76 61152 0 -183.19903 -351481.4 0 -351481.4 838882.91 1666.1339 -1321.976 -893.75502 1535.4661 24.406948 59.094611 77 61152 0 -183.87428 -351481.41 0 -351481.41 838882.91 1666.0428 -1324.1706 -893.49499 1536.9937 24.465581 59.191929 78 61152 0 -184.90135 -351481.42 0 -351481.42 838882.91 1665.9679 -1327.5545 -893.11744 1539.3605 24.547329 59.340713 79 61152 0 -185.30547 -351481.43 0 -351481.43 838882.91 1665.9723 -1328.9306 -892.95816 1540.2245 24.577233 59.37781 80 61152 0 -186.28154 -351481.44 0 -351481.44 838882.91 1666.1495 -1332.705 -892.28913 1542.4894 24.623511 59.445831 81 61152 0 -189.13159 -351481.46 0 -351481.46 838882.91 1666.8671 -1344.102 -890.15991 1549.2716 24.700205 59.503897 82 61152 0 -195.65636 -351481.51 0 -351481.51 838882.91 1667.5751 -1368.1432 -886.40091 1563.992 24.830357 59.506988 83 61152 0 -201.40498 -351481.57 0 -351481.57 838882.91 1667.1648 -1386.9923 -884.38736 1575.77 24.905283 59.307171 84 61152 0 -207.72816 -351481.63 0 -351481.63 838882.91 1667.2866 -1407.3973 -883.07379 1589.1299 25.05146 58.983052 85 61152 0 -214.16476 -351481.67 0 -351481.67 838882.91 1667.5096 -1429.1762 -880.8277 1603.653 25.367658 58.685047 86 61152 0 -222.85689 -351481.72 0 -351481.72 838882.91 1667.4242 -1459.4907 -876.50417 1623.6436 25.761695 58.301401 87 61152 0 -231.1201 -351481.81 0 -351481.81 838882.91 1667.099 -1487.8832 -872.57612 1641.3445 25.868345 57.979123 88 61152 0 -236.13981 -351481.87 0 -351481.87 838882.91 1666.7373 -1504.9019 -870.25484 1651.8999 25.922373 57.766906 89 61152 0 -236.23782 -351481.89 0 -351481.89 838882.91 1666.5166 -1505.3844 -869.84563 1651.8583 25.93329 57.693709 90 61152 0 -236.28387 -351481.9 0 -351481.9 838882.91 1666.8464 -1505.9823 -869.71575 1651.9589 25.877913 57.608779 91 61152 0 -236.6263 -351481.9 0 -351481.9 838882.91 1667.6769 -1507.1399 -870.41585 1652.4129 25.797335 57.514597 92 61152 0 -237.18609 -351481.9 0 -351481.9 838882.91 1668.6961 -1509.4899 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-1920.1876 -844.47654 1900.2727 43.851679 -141.25218 465 61152 0 -362.38341 -351482.5 0 -351482.5 838882.91 1677.522 -1920.1922 -844.47997 1900.2721 43.854043 -141.27608 466 61152 0 -362.38807 -351482.5 0 -351482.5 838882.91 1677.5287 -1920.2057 -844.48725 1900.2718 43.859353 -141.34335 467 61152 0 -362.38921 -351482.5 0 -351482.5 838882.91 1677.5308 -1920.2112 -844.48713 1900.2725 43.860538 -141.37005 468 61152 0 -362.39313 -351482.5 0 -351482.5 838882.91 1677.5359 -1920.2313 -844.48406 1900.2777 43.86459 -141.46559 469 61152 0 -362.39776 -351482.5 0 -351482.5 838882.91 1677.5422 -1920.2515 -844.48399 1900.2847 43.86899 -141.56719 470 61152 0 -362.39842 -351482.5 0 -351482.5 838882.91 1677.5433 -1920.2508 -844.48774 1900.2864 43.8697 -141.57339 471 61152 0 -362.39881 -351482.5 0 -351482.5 838882.91 1677.5436 -1920.2503 -844.48975 1900.2878 43.870922 -141.58287 472 61152 0 -362.39859 -351482.5 0 -351482.5 838882.91 1677.5424 -1920.2503 -844.48791 1900.2887 43.872633 -141.60019 473 61152 0 -362.40001 -351482.5 0 -351482.5 838882.91 1677.5394 -1920.2505 -844.48884 1900.2941 43.879852 -141.67874 474 61152 0 -362.40517 -351482.5 0 -351482.5 838882.91 1677.5338 -1920.2526 -844.49668 1900.3067 43.89559 -141.84657 475 61152 0 -362.41595 -351482.5 0 -351482.5 838882.91 1677.5243 -1920.2779 -844.49428 1900.3393 43.925717 -142.25995 476 61152 0 -362.42798 -351482.5 0 -351482.5 838882.91 1677.5215 -1920.3107 -844.49472 1900.3791 43.957814 -142.71417 477 61152 0 -362.43719 -351482.5 0 -351482.5 838882.91 1677.5219 -1920.3368 -844.49663 1900.4091 43.981781 -143.04394 478 61152 0 -362.43954 -351482.5 0 -351482.5 838882.91 1677.5241 -1920.344 -844.49878 1900.4146 43.986426 -143.107 479 61152 0 -362.44498 -351482.5 0 -351482.5 838882.91 1677.5378 -1920.3635 -844.50922 1900.4208 43.99142 -143.20392 480 61152 0 -362.45228 -351482.5 0 -351482.5 838882.91 1677.5539 -1920.3907 -844.52 1900.4265 43.998414 -143.32949 481 61152 0 -362.45321 -351482.5 0 -351482.5 838882.91 1677.5515 -1920.3949 -844.51625 1900.4235 43.999334 -143.3429 482 61152 0 -362.45433 -351482.5 0 -351482.5 838882.91 1677.5499 -1920.3993 -844.51365 1900.4201 43.999102 -143.35706 483 61152 0 -362.45485 -351482.5 0 -351482.5 838882.91 1677.5509 -1920.4011 -844.51438 1900.42 43.998644 -143.36385 484 61152 0 -362.45584 -351482.5 0 -351482.5 838882.91 1677.5529 -1920.4059 -844.51457 1900.4201 43.998966 -143.38106 485 61152 0 -362.45743 -351482.5 0 -351482.5 838882.91 1677.5565 -1920.4135 -844.51528 1900.4208 44.000226 -143.40934 486 61152 0 -362.45953 -351482.5 0 -351482.5 838882.91 1677.5604 -1920.4212 -844.51779 1900.4219 44.001803 -143.44239 487 61152 0 -362.46724 -351482.5 0 -351482.5 838882.91 1677.574 -1920.4516 -844.52412 1900.4256 44.009008 -143.57938 488 61152 0 -362.47082 -351482.5 0 -351482.5 838882.91 1677.5797 -1920.4656 -844.52652 1900.4274 44.012703 -143.64694 489 61152 0 -362.47322 -351482.5 0 -351482.5 838882.91 1677.5818 -1920.4723 -844.52915 1900.4293 44.015132 -143.6956 490 61152 0 -362.47897 -351482.5 0 -351482.5 838882.91 1677.5836 -1920.4894 -844.53104 1900.4363 44.025518 -143.85759 491 61152 0 -362.48369 -351482.5 0 -351482.5 838882.91 1677.5847 -1920.5046 -844.53116 1900.4455 44.039178 -144.02611 492 61152 0 -362.49867 -351482.5 0 -351482.5 838882.91 1677.5938 -1920.5474 -844.54233 1900.4846 44.080983 -144.57147 493 61152 0 -362.52217 -351482.5 0 -351482.5 838882.91 1677.6034 -1920.608 -844.56191 1900.5416 44.139778 -145.35532 494 61152 0 -362.54138 -351482.5 0 -351482.5 838882.91 1677.6031 -1920.6574 -844.5698 1900.5812 44.185487 -145.98171 495 61152 0 -362.58341 -351482.5 0 -351482.5 838882.91 1677.6042 -1920.7684 -844.58599 1900.6684 44.284088 -147.39941 496 61152 0 -362.60084 -351482.5 0 -351482.5 838882.91 1677.611 -1920.8185 -844.59496 1900.71 44.328062 -148.04279 497 61152 0 -362.60635 -351482.5 0 -351482.5 838882.91 1677.6161 -1920.8379 -844.59726 1900.7262 44.345839 -148.27894 498 61152 0 -362.60788 -351482.5 0 -351482.5 838882.91 1677.6194 -1920.8433 -844.59976 1900.7306 44.350139 -148.33679 499 61152 0 -362.60906 -351482.5 0 -351482.5 838882.91 1677.6251 -1920.8464 -844.60588 1900.7322 44.350017 -148.3591 500 61152 0 -362.61071 -351482.5 0 -351482.5 838882.91 1677.6333 -1920.8565 -844.60894 1900.7276 44.350604 -148.40523 501 61152 0 -362.61286 -351482.5 0 -351482.5 838882.91 1677.6403 -1920.8652 -844.61365 1900.723 44.349623 -148.44645 502 61152 0 -362.6137 -351482.5 0 -351482.5 838882.91 1677.6397 -1920.8654 -844.61534 1900.7225 44.348825 -148.44834 503 61152 0 -362.61422 -351482.5 0 -351482.5 838882.91 1677.6368 -1920.8668 -844.61267 1900.7204 44.349104 -148.45261 504 61152 0 -362.61421 -351482.5 0 -351482.5 838882.91 1677.6368 -1920.8668 -844.61261 1900.7204 44.349105 -148.45295 505 61152 0 -362.61402 -351482.5 0 -351482.5 838882.91 1677.6377 -1920.8668 -844.61296 1900.721 44.349087 -148.45446 506 61152 0 -362.61402 -351482.5 0 -351482.5 838882.91 1677.6377 -1920.8668 -844.61296 1900.721 44.349087 -148.45446 Loop time of 496.978 on 2 procs for 506 steps with 61152 atoms 99.4% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -351464.422509533 -351482.500927779 -351482.500927779 Force two-norm initial, final = 3.9649315 0.00092209967 Force max component initial, final = 0.20872465 2.8942405e-05 Final line search alpha, max atom move = 0.0078125 2.2611254e-07 Iterations, force evaluations = 506 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 493.3 | 493.84 | 494.39 | 2.5 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5603 | 2.1019 | 2.6435 | 37.4 | 0.42 Output | 0.14212 | 0.14766 | 0.1532 | 1.4 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8848 | | | 0.18 Nlocal: 30576 ave 30576 max 30576 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 33662.5 ave 33663 max 33662 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 3.75636e+06 ave 3.75672e+06 max 3.756e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 7512722 Ave neighs/atom = 122.85325 Neighbor list builds = 0 Dangerous builds = 0 Setting up cg style minimization ... Unit style : metal Current step : 506 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) = 43.12 | 43.12 | 43.12 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 506 61152 0 -362.61402 -351482.5 0 -351482.5 838882.91 1677.6377 -1920.8668 -844.61296 1900.721 44.349087 -148.45446 507 61152 0 -211.18316 -351482.73 0 -351482.73 838835.39 1466.6652 -1454.0765 -646.13817 1890.5203 -3.0924191 -36.298085 508 61152 0 -95.563277 -351482.93 0 -351482.93 838799.11 1195.5584 -1009.2066 -473.04156 1867.7739 14.900435 7.1289708 509 61152 0 -32.934123 -351483.09 0 -351483.09 838779.44 909.35646 -657.51629 -350.64253 1828.0895 -27.195213 -14.760452 510 61152 0 -10.861344 -351483.2 0 -351483.2 838772.46 677.75254 -433.88216 -276.45441 1776.0661 55.29837 25.989747 511 61152 0 -3.4000141 -351483.29 0 -351483.29 838770.06 503.32992 -286.179 -227.35097 1715.5293 -113.13138 -54.993524 512 61152 0 -0.372722 -351483.36 0 -351483.36 838769.03 364.29991 -180.63741 -184.78067 1648.4367 176.87938 85.106091 513 61152 0 0.96581338 -351483.43 0 -351483.43 838768.52 254.76342 -99.044555 -152.82142 1578.5453 -35.322131 -17.019363 514 61152 0 0.19777398 -351483.49 0 -351483.49 838768.66 188.87586 -59.469357 -128.81318 1501.6195 59.054626 28.667446 515 61152 0 -0.2490528 -351483.54 0 -351483.54 838768.69 147.36079 -35.877565 -112.23038 1422.1214 -132.87713 -63.97654 516 61152 0 -0.46345444 -351483.59 0 -351483.59 838768.65 110.72033 -18.194116 -93.916579 1340.6037 106.27494 51.645092 517 61152 0 -0.51503049 -351483.63 0 -351483.63 838768.55 86.574215 -6.4114707 -81.707836 1258.336 -31.901342 -15.165517 518 61152 0 -0.37304644 -351483.68 0 -351483.68 838768.38 73.485362 -3.1233375 -71.481164 1173.6667 76.77235 37.454705 519 61152 0 -0.32502951 -351483.71 0 -351483.71 838768.24 67.030184 -1.7355472 -66.269726 1088.9899 -173.80214 -83.925146 520 61152 0 -0.29983472 -351483.75 0 -351483.75 838768.1 58.017113 -0.83351166 -58.083106 1003.4884 -55.695971 -26.709294 521 61152 0 -0.28841918 -351483.78 0 -351483.78 838767.97 50.456403 -1.0011911 -50.32047 917.17345 245.70009 119.36727 522 61152 0 -0.31811496 -351483.81 0 -351483.81 838767.84 46.085015 -1.2953338 -45.744026 831.29183 197.49474 95.9217 523 61152 0 -0.32586049 -351483.82 0 -351483.82 838767.82 47.07411 -1.3519336 -46.699758 819.40953 15.595416 7.6629063 524 61152 0 -0.24532194 -351483.85 0 -351483.85 838767.65 43.057374 -1.0595427 -42.733797 733.60444 -87.576203 -42.145936 525 61152 0 -0.18836194 -351483.86 0 -351483.86 838767.5 35.100336 -0.74980485 -34.915617 647.1625 229.86658 111.90403 526 61152 0 -0.16120126 -351483.87 0 -351483.87 838767.35 29.21909 -0.45540728 -29.247287 561.04523 318.06529 154.59079 527 61152 0 -0.21757719 -351483.91 0 -351483.91 838767.2 28.103055 -0.52796625 -28.227821 475.52573 -107.95957 -52.783517 528 61152 0 -0.20681375 -351483.92 0 -351483.92 838767.05 23.281654 -0.39629126 -23.505804 389.44515 -129.01508 -62.636983 529 61152 0 -0.17895223 -351483.93 0 -351483.93 838767.01 20.787605 -0.40102921 -20.923432 374.23843 52.64069 25.845949 530 61152 0 -0.047433854 -351483.94 0 -351483.94 838766.82 15.303062 -0.2874392 -15.157925 287.95759 134.88663 65.479147 531 61152 0 -0.034423611 -351483.95 0 -351483.95 838766.73 14.492834 -0.30841327 -14.287691 245.09746 -38.599237 -19.104207 532 61152 0 -0.089084407 -351483.95 0 -351483.95 838766.58 9.4112791 -0.27564415 -9.4028882 158.85738 -31.922135 -14.843547 533 61152 0 -0.077625423 -351483.95 0 -351483.95 838766.57 8.7846848 -0.2524132 -8.7651479 155.19892 13.353943 6.8355308 534 61152 0 0.077235307 -351483.96 0 -351483.96 838766.36 3.7444557 0.21702983 -3.7297796 69.017993 11.397555 -0.12042211 535 61152 0 0.029108936 -351483.96 0 -351483.96 838766.37 3.8220661 0.13023696 -3.8649763 66.81701 -10.050206 -5.7186498 536 61152 0 -0.33533375 -351483.96 0 -351483.96 838766.44 2.736873 -0.58033375 -3.1625405 44.997711 -21.12043 17.321923 537 61152 0 -0.3367756 -351483.96 0 -351483.96 838766.42 1.8488722 -0.68076625 -2.1784327 34.258792 12.492788 20.805775 538 61152 0 -0.15679353 -351483.96 0 -351483.96 838766.34 1.3801919 -0.49867089 -1.3519016 23.708143 5.9207317 -9.7543 539 61152 0 -0.058349213 -351483.96 0 -351483.96 838766.31 1.3834006 -0.3281643 -1.230284 20.982912 -4.2218117 -8.9372804 540 61152 0 -0.009868656 -351483.96 0 -351483.96 838766.29 1.2902723 -0.21602649 -1.1038518 19.583069 -0.41882329 -0.99773222 541 61152 0 -0.0052928049 -351483.96 0 -351483.96 838766.28 0.95531233 -0.027502807 -0.94368794 16.86974 3.9526714 4.1024299 542 61152 0 -0.00073793649 -351483.96 0 -351483.96 838766.27 0.49465714 0.27491168 -0.77178263 11.508104 -6.331894 -0.046861124 543 61152 0 0.0058833341 -351483.96 0 -351483.96 838766.25 -0.53434456 0.73831698 -0.18632241 0.78078665 -5.3297469 -2.3482931 544 61152 0 0.0052719718 -351483.96 0 -351483.96 838766.25 -0.52701548 0.69519968 -0.15236828 0.76744872 -2.5096217 -1.0279859 545 61152 0 0.0046057917 -351483.96 0 -351483.96 838766.25 -0.50647491 0.65204748 -0.1317552 0.75579583 -1.1043687 -0.3889371 546 61152 0 0.0046057917 -351483.96 0 -351483.96 838766.25 -0.50647491 0.65204748 -0.1317552 0.75579583 -1.1043687 -0.3889371 Loop time of 27.8185 on 2 procs for 40 steps with 61152 atoms 99.1% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -351482.50092778 -351483.957863335 -351483.957863335 Force two-norm initial, final = 1575.1777 2.96259 Force max component initial, final = 1005.7458 2.8336843 Final line search alpha, max atom move = 1.0769576e-09 3.0517578e-09 Iterations, force evaluations = 40 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.346 | 27.349 | 27.353 | 0.1 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1194 | 0.12282 | 0.12623 | 1.0 | 0.44 Output | 0.010381 | 0.010786 | 0.011191 | 0.4 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3354 | | | 1.21 Nlocal: 30576 ave 30590 max 30562 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 33667.5 ave 33692 max 33643 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 3.75926e+06 ave 3.77024e+06 max 3.74828e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 7518518 Ave neighs/atom = 122.94803 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:08:45