LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Reading data file ... triclinic box = (0 0 0) to (164.74576 250.67105 52.20178) with tilt (0 -0.06092129 0) 2 by 2 by 1 MPI processor grid reading atoms ... 135968 atoms reading velocities ... 135968 velocities read_data CPU = 0.399 seconds Changing box ... triclinic box = (0 0 0) to (164.74576 250.67105 52.20178) with tilt (0 -0.06092129 0) Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1134) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_195478838873_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, bins = 53 80 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.2689 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 24.09 | 24.29 | 24.49 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 135968 0 343.42779 -1209358.7 0 -1209358.7 2155776.5 711.57455 -346.38109 665.0899 7.1905263 -1.895242 1.4182208 1 135968 0 373.28178 -1209389.6 0 -1209389.6 2155776.5 701.51244 -290.86534 709.19823 5.9292109 -0.92259943 -7.286183 2 135968 0 374.11227 -1209415 0 -1209415 2155776.5 673.34642 -259.00422 707.99459 4.4092884 -0.81759075 16.187683 3 135968 0 359.95355 -1209431.2 0 -1209431.2 2155776.5 624.18746 -240.55057 696.22375 3.8982362 -0.2810716 38.442664 4 135968 0 308.84246 -1209441.5 0 -1209441.5 2155776.5 546.99746 -285.8 665.32993 4.470265 -1.1142843 42.254531 5 135968 0 276.32411 -1209451.3 0 -1209451.3 2155776.5 496.81807 -313.78299 645.93726 6.2879158 -1.8311851 38.304354 6 135968 0 219.78289 -1209462.8 0 -1209462.8 2155776.5 390.99262 -331.57113 599.92719 8.3761279 -3.8600844 57.708028 7 135968 0 211.67529 -1209472.6 0 -1209472.6 2155776.5 370.61843 -319.29217 583.69962 8.1024078 -3.3649717 69.207081 8 135968 0 204.76306 -1209481.9 0 -1209481.9 2155776.5 377.19219 -335.21359 572.31057 7.7414963 -2.6720101 62.095861 9 135968 0 196.70234 -1209486.7 0 -1209486.7 2155776.5 371.50919 -341.53028 560.12812 7.0773474 -2.6349697 56.792485 10 135968 0 175.78923 -1209490.4 0 -1209490.4 2155776.5 340.91385 -356.61186 543.06571 8.1341514 -2.0929355 51.04906 11 135968 0 145.83033 -1209494.1 0 -1209494.1 2155776.5 307.34818 -389.8928 520.03561 8.7916457 -2.7200173 38.797407 12 135968 0 112.58359 -1209496.5 0 -1209496.5 2155776.5 259.31768 -419.46206 497.89514 8.2136911 -5.2314878 29.338119 13 135968 0 69.319552 -1209503.1 0 -1209503.1 2155776.5 200.73123 -461.09494 468.32237 8.2553924 -6.8228399 5.2226016 14 135968 0 46.271047 -1209508.1 0 -1209508.1 2155776.5 180.60504 -488.4959 446.704 12.859124 -4.0454485 -15.952848 15 135968 0 42.14133 -1209513.4 0 -1209513.4 2155776.5 173.40534 -489.2911 442.30975 14.541446 -2.1800615 -23.58872 16 135968 0 33.821459 -1209515.9 0 -1209515.9 2155776.5 158.46771 -495.45113 438.4478 14.197765 -0.85233769 -28.216147 17 135968 0 25.095802 -1209517.9 0 -1209517.9 2155776.5 146.33616 -502.31833 431.26957 11.859215 -0.43740149 -34.629749 18 135968 0 0.68355803 -1209520.1 0 -1209520.1 2155776.5 106.89895 -524.20163 419.35336 9.2857539 -1.0979619 -46.921335 19 135968 0 -25.979913 -1209522.4 0 -1209522.4 2155776.5 67.453599 -550.13835 404.74501 9.7060667 -0.80342323 -56.48314 20 135968 0 -50.993518 -1209526.6 0 -1209526.6 2155776.5 35.585051 -573.90093 385.33533 10.387992 -0.38793994 -65.611682 21 135968 0 -62.425707 -1209529.6 0 -1209529.6 2155776.5 21.843694 -582.37623 373.25542 11.99964 0.96417742 -70.45978 22 135968 0 -76.509539 -1209531.7 0 -1209531.7 2155776.5 4.7891548 -594.4263 360.10853 13.545988 0.70385694 -72.006102 23 135968 0 -97.453761 -1209533.5 0 -1209533.5 2155776.5 -18.015687 -618.2547 343.9091 15.209949 0.8758061 -78.722893 24 135968 0 -113.6333 -1209535.7 0 -1209535.7 2155776.5 -32.213627 -638.78419 330.0979 16.618705 1.8842348 -83.926418 25 135968 0 -125.90351 -1209537.6 0 -1209537.6 2155776.5 -44.837956 -649.94943 317.07687 15.948008 1.0685466 -82.026937 26 135968 0 -146.27424 -1209539.5 0 -1209539.5 2155776.5 -69.730002 -665.15746 296.06475 13.710508 -0.27664473 -81.606806 27 135968 0 -171.3807 -1209542.3 0 -1209542.3 2155776.5 -98.239504 -686.65175 270.74916 14.935449 -0.83353029 -87.142206 28 135968 0 -188.72777 -1209544.9 0 -1209544.9 2155776.5 -116.1819 -701.52363 251.52222 16.005142 0.057119148 -90.388465 29 135968 0 -207.2874 -1209547 0 -1209547 2155776.5 -135.39738 -719.03527 232.57045 16.564945 2.16839 -98.188979 30 135968 0 -228.60173 -1209549.1 0 -1209549.1 2155776.5 -156.17552 -739.56641 209.93672 19.423012 3.2900043 -104.13552 31 135968 0 -247.36672 -1209551.4 0 -1209551.4 2155776.5 -174.12277 -755.86386 187.88646 24.265876 4.7096203 -103.81924 32 135968 0 -258.49254 -1209553.4 0 -1209553.4 2155776.5 -185.64342 -763.16195 173.32775 26.987444 7.0554685 -103.26924 33 135968 0 -262.47927 -1209554.6 0 -1209554.6 2155776.5 -187.43156 -765.88297 165.87674 26.290967 7.4789675 -102.13051 34 135968 0 -277.31428 -1209556.3 0 -1209556.3 2155776.5 -198.88049 -777.35851 144.29616 28.369675 5.5551704 -107.4109 35 135968 0 -283.10964 -1209557.3 0 -1209557.3 2155776.5 -199.57455 -783.36009 133.60572 32.397947 6.5822881 -112.28973 36 135968 0 -292.1924 -1209559.7 0 -1209559.7 2155776.5 -201.57552 -797.10631 122.10464 32.551177 7.289994 -117.15739 37 135968 0 -295.89532 -1209561.2 0 -1209561.2 2155776.5 -198.64132 -805.9765 116.93186 30.234227 5.3080295 -122.02738 38 135968 0 -301.4137 -1209562 0 -1209562 2155776.5 -197.9449 -818.95212 112.65591 30.469136 3.1087542 -130.62183 39 135968 0 -312.05039 -1209563 0 -1209563 2155776.5 -201.66138 -837.23019 102.74041 31.139149 1.7744665 -141.62884 40 135968 0 -319.02034 -1209564.7 0 -1209564.7 2155776.5 -198.69648 -849.04071 90.676166 33.50848 0.87256611 -151.80483 41 135968 0 -320.26913 -1209566 0 -1209566 2155776.5 -199.18021 -851.36231 89.735118 35.383168 1.3782132 -160.2048 42 135968 0 -327.79942 -1209567.6 0 -1209567.6 2155776.5 -205.49727 -861.87017 83.969188 35.323844 3.0697667 -167.08488 43 135968 0 -335.33006 -1209568.9 0 -1209568.9 2155776.5 -211.98343 -872.5239 78.517137 36.018611 2.4921156 -173.79129 44 135968 0 -338.05383 -1209569.7 0 -1209569.7 2155776.5 -214.38269 -876.19207 76.413263 37.626724 2.0912035 -177.24659 45 135968 0 -346.23316 -1209570.3 0 -1209570.3 2155776.5 -221.93193 -886.88908 70.121522 40.21597 3.7743734 -182.71752 46 135968 0 -350.80061 -1209570.8 0 -1209570.8 2155776.5 -225.91203 -893.16923 66.679425 42.486159 5.6091952 -188.11746 47 135968 0 -350.79186 -1209571.6 0 -1209571.6 2155776.5 -224.82872 -893.50033 65.953489 42.901441 6.6521525 -192.92729 48 135968 0 -356.85788 -1209572.4 0 -1209572.4 2155776.5 -230.39853 -901.78122 61.606097 43.850235 8.9523512 -199.4032 49 135968 0 -369.3178 -1209573.3 0 -1209573.3 2155776.5 -242.67906 -917.56884 52.294511 46.158096 11.106723 -209.94796 50 135968 0 -374.33533 -1209574.2 0 -1209574.2 2155776.5 -249.30662 -921.82309 48.123735 48.445887 11.209728 -216.98933 51 135968 0 -375.33718 -1209575.6 0 -1209575.6 2155776.5 -250.2735 -922.35674 46.61871 50.536554 11.043601 -220.19582 52 135968 0 -378.14559 -1209576.3 0 -1209576.3 2155776.5 -252.41503 -925.59902 43.577292 51.252519 12.686897 -221.18487 53 135968 0 -381.46985 -1209576.7 0 -1209576.7 2155776.5 -255.38219 -929.16502 40.137649 52.61918 13.905667 -222.9529 54 135968 0 -385.63915 -1209577.3 0 -1209577.3 2155776.5 -258.56997 -934.22411 35.876615 55.051081 16.700457 -225.97842 55 135968 0 -386.90757 -1209578 0 -1209578 2155776.5 -259.41791 -935.55375 34.248954 56.812935 17.603272 -230.97821 56 135968 0 -395.57105 -1209579.3 0 -1209579.3 2155776.5 -269.03962 -944.69217 27.018631 58.199087 15.952121 -239.47974 57 135968 0 -400.98576 -1209580.9 0 -1209580.9 2155776.5 -275.17339 -950.74412 22.96022 61.360236 17.038343 -245.39824 58 135968 0 -402.61782 -1209582.4 0 -1209582.4 2155776.5 -277.43523 -951.43531 21.017081 62.579324 17.940377 -249.37402 59 135968 0 -410.57412 -1209583.1 0 -1209583.1 2155776.5 -284.03678 -960.32355 12.637953 63.402452 18.84999 -253.94243 60 135968 0 -413.55707 -1209583.5 0 -1209583.5 2155776.5 -286.22831 -963.63621 9.193323 63.662832 19.373025 -255.42027 61 135968 0 -412.63979 -1209584 0 -1209584 2155776.5 -286.44791 -961.7862 10.314744 63.447643 18.957841 -254.55673 62 135968 0 -413.53781 -1209584.3 0 -1209584.3 2155776.5 -287.83804 -962.11712 9.3417156 63.480178 18.035409 -254.93835 63 135968 0 -416.36606 -1209584.5 0 -1209584.5 2155776.5 -290.17743 -965.46486 6.5441162 63.721341 18.158682 -255.69736 64 135968 0 -421.45711 -1209584.9 0 -1209584.9 2155776.5 -295.40443 -970.31907 1.3521637 64.550076 19.308648 -256.83042 65 135968 0 -427.84073 -1209586.1 0 -1209586.1 2155776.5 -304.11141 -971.97371 -7.4370718 67.786069 20.527348 -259.1972 66 135968 0 -442.54037 -1209588 0 -1209588 2155776.5 -320.67103 -983.85479 -23.095289 68.015814 20.119559 -266.65139 67 135968 0 -448.09545 -1209589.2 0 -1209589.2 2155776.5 -327.01012 -988.05757 -29.218676 68.660233 20.315903 -274.1212 68 135968 0 -450.92321 -1209591.1 0 -1209591.1 2155776.5 -329.7811 -991.24527 -31.743253 70.294906 20.937546 -278.51101 69 135968 0 -451.69984 -1209591.8 0 -1209591.8 2155776.5 -331.17506 -991.98281 -31.941666 69.61463 21.506825 -280.2376 70 135968 0 -451.496 -1209592.2 0 -1209592.2 2155776.5 -330.31058 -993.13784 -31.039574 69.213293 21.727214 -283.47029 71 135968 0 -452.67105 -1209592.5 0 -1209592.5 2155776.5 -330.81692 -995.47306 -31.723187 69.471472 21.42758 -284.64075 72 135968 0 -456.79885 -1209592.8 0 -1209592.8 2155776.5 -334.80124 -1000.3059 -35.289454 68.816767 20.53019 -285.56279 73 135968 0 -459.41153 -1209593.1 0 -1209593.1 2155776.5 -337.35173 -1003.4779 -37.404922 68.698563 20.444243 -288.01255 74 135968 0 -460.59637 -1209593.6 0 -1209593.6 2155776.5 -339.84568 -1003.2644 -38.679035 68.902208 21.531701 -289.3229 75 135968 0 -465.4108 -1209594.2 0 -1209594.2 2155776.5 -346.11706 -1006.9365 -43.178875 69.556848 21.877915 -291.88626 76 135968 0 -465.33554 -1209595.7 0 -1209595.7 2155776.5 -350.02584 -1003.5622 -42.418549 70.510845 22.733943 -304.16698 77 135968 0 -462.06887 -1209597.2 0 -1209597.2 2155776.5 -354.87632 -991.40404 -39.926248 73.698395 25.726645 -313.27265 78 135968 0 -470.20436 -1209600 0 -1209600 2155776.5 -366.81043 -995.3689 -48.433768 79.361731 29.833433 -320.08232 79 135968 0 -475.32569 -1209602.5 0 -1209602.5 2155776.5 -372.26217 -998.28117 -55.433729 80.294886 30.323474 -322.12353 80 135968 0 -476.94121 -1209603.8 0 -1209603.8 2155776.5 -377.4799 -994.03533 -59.308411 79.924827 29.172167 -318.13415 81 135968 0 -477.8947 -1209604.5 0 -1209604.5 2155776.5 -380.06831 -991.83706 -61.778728 84.626452 32.12708 -317.06068 82 135968 0 -481.06166 -1209605.7 0 -1209605.7 2155776.5 -382.57479 -995.95321 -64.656969 90.042947 37.189 -320.67544 83 135968 0 -481.98484 -1209606.4 0 -1209606.4 2155776.5 -384.27957 -996.67335 -65.001602 92.060699 39.317378 -322.04177 84 135968 0 -483.09915 -1209606.8 0 -1209606.8 2155776.5 -385.91048 -997.68551 -65.701472 92.531518 39.2479 -323.01046 85 135968 0 -485.62566 -1209607.2 0 -1209607.2 2155776.5 -388.04389 -1001.4128 -67.420259 95.702571 41.742398 -327.214 86 135968 0 -490.45588 -1209607.5 0 -1209607.5 2155776.5 -392.3132 -1008.7192 -70.335292 100.00179 46.042439 -331.42444 87 135968 0 -495.02544 -1209607.7 0 -1209607.7 2155776.5 -396.05729 -1015.2845 -73.734554 104.73924 49.685286 -336.54445 88 135968 0 -502.2829 -1209608.1 0 -1209608.1 2155776.5 -403.33536 -1024.2832 -79.230187 109.05921 52.676703 -343.30519 89 135968 0 -507.5057 -1209608.6 0 -1209608.6 2155776.5 -408.81099 -1030.312 -83.394126 110.46854 53.180588 -345.54787 90 135968 0 -511.42894 -1209609.1 0 -1209609.1 2155776.5 -412.50712 -1034.3579 -87.421777 112.10239 54.115122 -347.47826 91 135968 0 -514.18405 -1209609.5 0 -1209609.5 2155776.5 -415.81256 -1036.8864 -89.853155 112.46822 55.365258 -349.15443 92 135968 0 -517.27386 -1209609.8 0 -1209609.8 2155776.5 -418.54691 -1041.1477 -92.126979 113.44516 56.587135 -351.75848 93 135968 0 -519.99778 -1209610.1 0 -1209610.1 2155776.5 -421.19306 -1044.3942 -94.40612 113.45208 58.074081 -353.85622 94 135968 0 -521.10093 -1209610.4 0 -1209610.4 2155776.5 -422.99662 -1044.6577 -95.648477 114.26027 59.21203 -356.64954 95 135968 0 -522.05259 -1209610.6 0 -1209610.6 2155776.5 -424.39197 -1045.0643 -96.70146 114.98626 60.226436 -359.82591 96 135968 0 -524.49767 -1209611.1 0 -1209611.1 2155776.5 -427.13094 -1047.8032 -98.558856 115.36681 60.913858 -360.9443 97 135968 0 -524.97059 -1209611.3 0 -1209611.3 2155776.5 -427.52094 -1048.2776 -99.113285 115.41908 61.250423 -360.97433 98 135968 0 -525.46309 -1209611.4 0 -1209611.4 2155776.5 -427.8692 -1048.8187 -99.701358 115.73183 61.270078 -361.27781 99 135968 0 -527.02996 -1209611.5 0 -1209611.5 2155776.5 -428.9721 -1050.5257 -101.59206 114.94332 61.125401 -361.30468 100 135968 0 -528.89432 -1209611.8 0 -1209611.8 2155776.5 -428.37574 -1053.5717 -104.73552 112.59657 58.844911 -361.13553 101 135968 0 -530.14663 -1209612.1 0 -1209612.1 2155776.5 -427.18646 -1056.2889 -106.96451 111.2932 56.31569 -362.31225 102 135968 0 -533.34451 -1209612.7 0 -1209612.7 2155776.5 -430.64837 -1059.6813 -109.70387 108.60513 53.972474 -364.54212 103 135968 0 -534.92305 -1209613.3 0 -1209613.3 2155776.5 -431.70291 -1062.4405 -110.62577 107.4473 54.490922 -365.22115 104 135968 0 -537.07366 -1209613.7 0 -1209613.7 2155776.5 -433.37038 -1066.196 -111.65461 108.61943 56.770552 -368.06448 105 135968 0 -537.84945 -1209613.9 0 -1209613.9 2155776.5 -434.07564 -1066.8151 -112.65766 108.5469 57.576899 -369.90304 106 135968 0 -538.55744 -1209614.1 0 -1209614.1 2155776.5 -435.00906 -1067.5894 -113.07388 108.15136 57.965797 -370.78177 107 135968 0 -539.29283 -1209614.3 0 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66.206302 18.159591 -433.45005 371 135968 0 -527.05261 -1209636.4 0 -1209636.4 2155776.5 -544.62361 -938.91592 -97.618287 66.194133 18.174338 -433.43274 372 135968 0 -527.01641 -1209636.4 0 -1209636.4 2155776.5 -544.61206 -938.85313 -97.584035 66.212724 18.192991 -433.42214 373 135968 0 -527.00933 -1209636.4 0 -1209636.4 2155776.5 -544.60105 -938.8481 -97.578827 66.21934 18.193504 -433.42055 374 135968 0 -527.00561 -1209636.4 0 -1209636.4 2155776.5 -544.59953 -938.8423 -97.574989 66.215937 18.193768 -433.41857 375 135968 0 -526.99933 -1209636.4 0 -1209636.4 2155776.5 -544.59253 -938.83597 -97.569504 66.219386 18.193545 -433.42015 376 135968 0 -526.98996 -1209636.4 0 -1209636.4 2155776.5 -544.59221 -938.81797 -97.559694 66.216149 18.19764 -433.41667 377 135968 0 -526.95695 -1209636.4 0 -1209636.4 2155776.5 -544.56602 -938.77254 -97.532295 66.22651 18.205747 -433.41417 378 135968 0 -526.9198 -1209636.4 0 -1209636.4 2155776.5 -544.55014 -938.71273 -97.496528 66.231001 18.217199 -433.40419 379 135968 0 -526.88573 -1209636.4 0 -1209636.4 2155776.5 -544.52644 -938.65997 -97.470782 66.239752 18.22417 -433.4009 380 135968 0 -526.83719 -1209636.4 0 -1209636.4 2155776.5 -544.50127 -938.58219 -97.428112 66.240267 18.231658 -433.39175 381 135968 0 -526.70074 -1209636.4 0 -1209636.4 2155776.5 -544.43479 -938.35837 -97.309066 66.236799 18.246739 -433.37774 382 135968 0 -526.6334 -1209636.4 0 -1209636.4 2155776.5 -544.39407 -938.25645 -97.249691 66.241723 18.242544 -433.37545 383 135968 0 -526.63621 -1209636.4 0 -1209636.4 2155776.5 -544.41308 -938.24983 -97.245717 66.230035 18.23021 -433.37106 384 135968 0 -526.62823 -1209636.4 0 -1209636.4 2155776.5 -544.41875 -938.23123 -97.234712 66.22857 18.217857 -433.37368 385 135968 0 -526.62031 -1209636.4 0 -1209636.4 2155776.5 -544.41486 -938.21876 -97.227296 66.233108 18.223848 -433.37364 386 135968 0 -526.62572 -1209636.4 0 -1209636.4 2155776.5 -544.42423 -938.22075 -97.232194 66.230843 18.22699 -433.36891 387 135968 0 -526.63322 -1209636.4 0 -1209636.4 2155776.5 -544.43182 -938.2287 -97.239135 66.228006 18.22216 -433.36729 388 135968 0 -526.63687 -1209636.4 0 -1209636.4 2155776.5 -544.44288 -938.22703 -97.240706 66.223995 18.214981 -433.36426 389 135968 0 -526.63404 -1209636.4 0 -1209636.4 2155776.5 -544.44949 -938.21317 -97.239466 66.223527 18.21074 -433.3603 390 135968 0 -526.63968 -1209636.4 0 -1209636.4 2155776.5 -544.46596 -938.21105 -97.242026 66.215993 18.207655 -433.35286 391 135968 0 -526.63978 -1209636.4 0 -1209636.4 2155776.5 -544.47436 -938.20261 -97.242384 66.211561 18.197625 -433.34903 392 135968 0 -526.62611 -1209636.4 0 -1209636.4 2155776.5 -544.48656 -938.16288 -97.228887 66.203902 18.1847 -433.33643 393 135968 0 -526.59201 -1209636.4 0 -1209636.4 2155776.5 -544.49354 -938.08053 -97.20195 66.199732 18.177942 -433.31237 394 135968 0 -526.57389 -1209636.4 0 -1209636.4 2155776.5 -544.51936 -938.0194 -97.182898 66.184655 18.17018 -433.28583 395 135968 0 -526.50129 -1209636.4 0 -1209636.4 2155776.5 -544.55067 -937.83676 -97.116424 66.161633 18.142663 -433.23275 396 135968 0 -526.38923 -1209636.4 0 -1209636.4 2155776.5 -544.54693 -937.59754 -97.023221 66.155204 18.116788 -433.18102 397 135968 0 -526.37032 -1209636.4 0 -1209636.4 2155776.5 -544.53662 -937.56928 -97.005055 66.15628 18.127058 -433.17475 398 135968 0 -526.33454 -1209636.4 0 -1209636.4 2155776.5 -544.51012 -937.52255 -96.970957 66.152711 18.127039 -433.17915 399 135968 0 -526.32194 -1209636.4 0 -1209636.4 2155776.5 -544.49683 -937.50839 -96.960583 66.155992 18.128744 -433.18493 400 135968 0 -526.30003 -1209636.4 0 -1209636.4 2155776.5 -544.47996 -937.48454 -96.935578 66.15657 18.139627 -433.19092 401 135968 0 -526.22761 -1209636.4 0 -1209636.4 2155776.5 -544.40077 -937.40876 -96.873306 66.175571 18.162329 -433.20948 402 135968 0 -526.171 -1209636.4 0 -1209636.4 2155776.5 -544.3479 -937.34541 -96.819691 66.182877 18.17924 -433.22242 403 135968 0 -526.16762 -1209636.4 0 -1209636.4 2155776.5 -544.34711 -937.34134 -96.814397 66.180643 18.178507 -433.22567 404 135968 0 -526.16301 -1209636.4 0 -1209636.4 2155776.5 -544.34253 -937.3347 -96.811808 66.181331 18.17829 -433.2245 405 135968 0 -526.15996 -1209636.4 0 -1209636.4 2155776.5 -544.3427 -937.32928 -96.80789 66.179637 18.17853 -433.22457 406 135968 0 -526.16144 -1209636.4 0 -1209636.4 2155776.5 -544.34508 -937.33033 -96.808928 66.180457 18.176913 -433.22661 407 135968 0 -526.15794 -1209636.4 0 -1209636.4 2155776.5 -544.34903 -937.31952 -96.805281 66.178593 18.17542 -433.22289 408 135968 0 -526.14553 -1209636.4 0 -1209636.4 2155776.5 -544.34542 -937.29675 -96.794432 66.181053 18.174997 -433.22294 409 135968 0 -526.13698 -1209636.4 0 -1209636.4 2155776.5 -544.35543 -937.2719 -96.783611 66.180505 18.173533 -433.2191 410 135968 0 -526.12718 -1209636.4 0 -1209636.4 2155776.5 -544.35801 -937.24967 -96.773861 66.17697 18.169557 -433.21729 411 135968 0 -526.11202 -1209636.4 0 -1209636.4 2155776.5 -544.34814 -937.22714 -96.760767 66.179468 18.169038 -433.21677 412 135968 0 -526.08903 -1209636.4 0 -1209636.4 2155776.5 -544.34926 -937.18075 -96.737071 66.174561 18.171049 -433.21101 413 135968 0 -526.06046 -1209636.4 0 -1209636.4 2155776.5 -544.33882 -937.13167 -96.710874 66.175369 18.167635 -433.21097 414 135968 0 -526.02762 -1209636.4 0 -1209636.4 2155776.5 -544.32867 -937.07399 -96.680182 66.173285 18.16885 -433.20193 415 135968 0 -526.00148 -1209636.4 0 -1209636.4 2155776.5 -544.31374 -937.03053 -96.660158 66.175418 18.177478 -433.19346 416 135968 0 -525.93939 -1209636.4 0 -1209636.4 2155776.5 -544.27713 -936.93172 -96.609317 66.182834 18.185077 -433.17717 417 135968 0 -525.91047 -1209636.4 0 -1209636.4 2155776.5 -544.26945 -936.87866 -96.583308 66.179301 18.177282 -433.16958 418 135968 0 -525.90487 -1209636.4 0 -1209636.4 2155776.5 -544.26857 -936.86702 -96.579023 66.177157 18.177856 -433.16942 419 135968 0 -525.90301 -1209636.4 0 -1209636.4 2155776.5 -544.2687 -936.86451 -96.575822 66.175544 18.175796 -433.16882 420 135968 0 -525.90325 -1209636.4 0 -1209636.4 2155776.5 -544.27269 -936.86148 -96.57558 66.170903 18.169756 -433.16957 421 135968 0 -525.90485 -1209636.4 0 -1209636.4 2155776.5 -544.27814 -936.86126 -96.575144 66.166844 18.165749 -433.16931 422 135968 0 -525.90468 -1209636.4 0 -1209636.4 2155776.5 -544.27739 -936.86172 -96.574937 66.167875 18.167171 -433.16897 423 135968 0 -525.90472 -1209636.4 0 -1209636.4 2155776.5 -544.28097 -936.85864 -96.574535 66.165686 18.166432 -433.16723 424 135968 0 -525.90356 -1209636.4 0 -1209636.4 2155776.5 -544.28249 -936.85496 -96.573216 66.165689 18.165168 -433.1657 425 135968 0 -525.90155 -1209636.4 0 -1209636.4 2155776.5 -544.28004 -936.85296 -96.571637 66.167445 18.164817 -433.16596 426 135968 0 -525.89616 -1209636.4 0 -1209636.4 2155776.5 -544.28164 -936.84041 -96.566419 66.163171 18.161278 -433.16447 427 135968 0 -525.89316 -1209636.4 0 -1209636.4 2155776.5 -544.28306 -936.83355 -96.56285 66.160644 18.158704 -433.16363 428 135968 0 -525.88854 -1209636.4 0 -1209636.4 2155776.5 -544.28098 -936.82643 -96.558206 66.162627 18.160839 -433.16277 429 135968 0 -525.87785 -1209636.4 0 -1209636.4 2155776.5 -544.28064 -936.80398 -96.54892 66.161101 18.162672 -433.15782 430 135968 0 -525.85542 -1209636.4 0 -1209636.4 2155776.5 -544.27798 -936.76002 -96.528266 66.156368 18.155258 -433.14893 431 135968 0 -525.82322 -1209636.4 0 -1209636.4 2155776.5 -544.26872 -936.70248 -96.498453 66.158124 18.151831 -433.14338 432 135968 0 -525.79929 -1209636.4 0 -1209636.4 2155776.5 -544.26798 -936.65374 -96.476163 66.151898 18.150046 -433.13636 433 135968 0 -525.78312 -1209636.4 0 -1209636.4 2155776.5 -544.26333 -936.62644 -96.459585 66.144818 18.145533 -433.13074 434 135968 0 -525.7687 -1209636.4 0 -1209636.4 2155776.5 -544.25879 -936.60131 -96.446005 66.141668 18.144413 -433.12743 435 135968 0 -525.75181 -1209636.4 0 -1209636.4 2155776.5 -544.25373 -936.56905 -96.432641 66.145516 18.149318 -433.12707 436 135968 0 -525.72582 -1209636.4 0 -1209636.4 2155776.5 -544.24591 -936.52251 -96.409042 66.149909 18.147623 -433.12278 437 135968 0 -525.70134 -1209636.4 0 -1209636.4 2155776.5 -544.23733 -936.48017 -96.386525 66.143338 18.140162 -433.11438 438 135968 0 -525.69389 -1209636.4 0 -1209636.4 2155776.5 -544.23554 -936.46611 -96.380009 66.140287 18.144027 -433.11261 439 135968 0 -525.68908 -1209636.4 0 -1209636.4 2155776.5 -544.23361 -936.45877 -96.374863 66.141757 18.145808 -433.11283 440 135968 0 -525.68489 -1209636.4 0 -1209636.4 2155776.5 -544.23237 -936.45163 -96.370688 66.142179 18.143458 -433.11225 441 135968 0 -525.68358 -1209636.4 0 -1209636.4 2155776.5 -544.2322 -936.44864 -96.369883 66.140861 18.142994 -433.11148 442 135968 0 -525.68158 -1209636.4 0 -1209636.4 2155776.5 -544.23089 -936.44533 -96.368505 66.140267 18.142799 -433.11096 443 135968 0 -525.67625 -1209636.4 0 -1209636.4 2155776.5 -544.23133 -936.43433 -96.363093 66.141197 18.140894 -433.11001 444 135968 0 -525.64497 -1209636.4 0 -1209636.4 2155776.5 -544.22251 -936.37867 -96.333745 66.14075 18.145361 -433.10474 445 135968 0 -525.56906 -1209636.4 0 -1209636.4 2155776.5 -544.19649 -936.24317 -96.26752 66.136171 18.140105 -433.0926 446 135968 0 -525.46062 -1209636.4 0 -1209636.4 2155776.5 -544.1794 -936.03973 -96.162717 66.123286 18.11875 -433.06736 447 135968 0 -525.26849 -1209636.4 0 -1209636.4 2155776.5 -544.11189 -935.70135 -95.992224 66.124959 18.113352 -433.03861 448 135968 0 -525.09213 -1209636.4 0 -1209636.4 2155776.5 -544.06149 -935.38172 -95.833186 66.112545 18.103912 -433.00315 449 135968 0 -525.05309 -1209636.4 0 -1209636.4 2155776.5 -544.06387 -935.30291 -95.792494 66.100758 18.091967 -432.98885 450 135968 0 -525.02055 -1209636.4 0 -1209636.4 2155776.5 -544.04982 -935.24668 -95.765153 66.104762 18.095167 -432.98539 451 135968 0 -525.01461 -1209636.4 0 -1209636.4 2155776.5 -544.04732 -935.23565 -95.760874 66.105036 18.098834 -432.98355 452 135968 0 -525.01146 -1209636.4 0 -1209636.4 2155776.5 -544.04513 -935.23019 -95.759051 66.105157 18.09614 -432.98296 453 135968 0 -525.0123 -1209636.4 0 -1209636.4 2155776.5 -544.04816 -935.23034 -95.7584 66.102438 18.093539 -432.98118 454 135968 0 -525.00813 -1209636.4 0 -1209636.4 2155776.5 -544.04671 -935.22221 -95.755479 66.101907 18.09756 -432.97848 455 135968 0 -525.0041 -1209636.4 0 -1209636.4 2155776.5 -544.04651 -935.21259 -95.753195 66.10097 18.096398 -432.97301 456 135968 0 -525.0045 -1209636.4 0 -1209636.4 2155776.5 -544.05073 -935.21034 -95.752433 66.096452 18.092603 -432.96858 457 135968 0 -525.0036 -1209636.4 0 -1209636.4 2155776.5 -544.05116 -935.20772 -95.751921 66.094556 18.09089 -432.96587 458 135968 0 -525.00283 -1209636.4 0 -1209636.4 2155776.5 -544.05005 -935.20646 -95.751971 66.095589 18.09287 -432.9657 459 135968 0 -525.00365 -1209636.4 0 -1209636.4 2155776.5 -544.05296 -935.20596 -95.752044 66.093451 18.092346 -432.9637 460 135968 0 -525.00464 -1209636.4 0 -1209636.4 2155776.5 -544.05511 -935.20655 -95.752249 66.090649 18.089146 -432.96216 461 135968 0 -525.00516 -1209636.4 0 -1209636.4 2155776.5 -544.05581 -935.20706 -95.7526 66.089065 18.08755 -432.96142 462 135968 0 -525.0056 -1209636.4 0 -1209636.4 2155776.5 -544.05657 -935.20727 -95.752971 66.088564 18.087683 -432.9611 463 135968 0 -525.00744 -1209636.4 0 -1209636.4 2155776.5 -544.05909 -935.2093 -95.753926 66.086174 18.085508 -432.9603 464 135968 0 -525.00856 -1209636.4 0 -1209636.4 2155776.5 -544.06078 -935.21061 -95.754298 66.083673 18.083536 -432.9595 465 135968 0 -525.00942 -1209636.4 0 -1209636.4 2155776.5 -544.06161 -935.21153 -95.755135 66.081902 18.081838 -432.95917 466 135968 0 -525.01325 -1209636.4 0 -1209636.4 2155776.5 -544.06672 -935.21594 -95.757084 66.076083 18.076706 -432.95772 467 135968 0 -525.01693 -1209636.4 0 -1209636.4 2155776.5 -544.07203 -935.22041 -95.758345 66.070088 18.071664 -432.95618 468 135968 0 -525.01669 -1209636.4 0 -1209636.4 2155776.5 -544.0717 -935.22005 -95.758321 66.069464 18.071768 -432.95612 469 135968 0 -525.01672 -1209636.4 0 -1209636.4 2155776.5 -544.07191 -935.22007 -95.758179 66.069167 18.071927 -432.95599 470 135968 0 -525.0169 -1209636.4 0 -1209636.4 2155776.5 -544.0724 -935.22033 -95.757954 66.069285 18.07185 -432.9559 471 135968 0 -525.01647 -1209636.4 0 -1209636.4 2155776.5 -544.07201 -935.21981 -95.757591 66.069671 18.071794 -432.95596 472 135968 0 -525.01647 -1209636.4 0 -1209636.4 2155776.5 -544.07201 -935.21981 -95.757591 66.069671 18.071794 -432.95596 Loop time of 94.0219 on 4 procs for 472 steps with 135968 atoms 98.4% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1209358.66415278 -1209636.38843493 -1209636.38843493 Force two-norm initial, final = 35.840745 0.004670638 Force max component initial, final = 2.373317 0.00055516546 Final line search alpha, max atom move = 0.00048828125 2.7107689e-07 Iterations, force evaluations = 472 2253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.618 | 89.107 | 91.046 | 16.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.0359 | 3.9686 | 5.4479 | 75.5 | 4.22 Output | 0.15715 | 0.16011 | 0.16577 | 0.8 | 0.17 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7863 | | | 0.84 Nlocal: 33992 ave 34656 max 33324 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 18897 ave 19577 max 18221 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 1.97521e+06 ave 2.01358e+06 max 1.93645e+06 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 7900824 Ave neighs/atom = 58.107967 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, bins = 53 80 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.2689 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 472 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 24.34 | 24.54 | 24.74 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 472 135968 0 -525.01647 -1209636.4 0 -1209636.4 2155776.5 -544.07201 -935.21981 -95.757591 66.069671 18.071794 -432.95596 473 135968 0 -124.95936 -1209636.5 0 -1209636.5 2155528 -81.474537 -445.97834 152.57481 62.999373 -35.218072 139.96086 474 135968 0 65.414154 -1209636.6 0 -1209636.6 2155410.2 103.2196 -149.26608 242.28894 57.911239 65.013614 68.875569 475 135968 0 58.227507 -1209636.6 0 -1209636.6 2155414.5 82.706174 -109.29504 201.27139 56.116616 -37.870867 6.6546021 476 135968 0 -0.22762988 -1209636.6 0 -1209636.6 2155450.5 1.4321817 -84.828023 82.712952 50.411458 35.233341 -40.889947 477 135968 0 -20.768504 -1209636.6 0 -1209636.6 2155463.1 -26.088496 -63.092947 26.87593 47.119745 -1.9866161 -24.845507 478 135968 0 -3.2701005 -1209636.6 0 -1209636.6 2155452.4 -4.0151729 -34.680299 28.88517 44.246999 4.4533 11.181845 479 135968 0 8.4479455 -1209636.6 0 -1209636.6 2155445.3 8.6939134 -5.4164149 22.066338 39.199751 -14.159838 2.9541962 480 135968 0 9.825639 -1209636.6 0 -1209636.6 2155444.6 10.009302 6.0034034 13.464212 35.503026 2.6211144 -2.9717072 481 135968 0 -6.7456172 -1209636.6 0 -1209636.6 2155454.9 -7.5850527 -0.51727268 -12.134526 28.348705 -3.4060017 1.9733994 482 135968 0 -8.1001656 -1209636.6 0 -1209636.6 2155455.8 -8.6566757 1.3195837 -16.963405 21.072085 10.357724 0.49168475 483 135968 0 -5.438075 -1209636.6 0 -1209636.6 2155454.2 -4.9263154 7.7459333 -19.133843 6.6929589 10.271748 -2.8651416 484 135968 0 -3.6137301 -1209636.6 0 -1209636.6 2155453.1 -2.8931131 8.1296304 -16.077708 6.3537737 -2.9048087 -1.3325485 485 135968 0 4.1745768 -1209636.6 0 -1209636.6 2155448.2 5.4805174 7.8744332 -0.83122036 5.1000199 -2.1854711 4.0077827 486 135968 0 3.3295197 -1209636.6 0 -1209636.6 2155448.7 4.2778229 5.9940422 -0.28330612 4.8459673 0.87336765 1.9905508 487 135968 0 1.1669004 -1209636.6 0 -1209636.6 2155450 1.6155758 3.3401332 -1.4550077 4.6301936 -1.2163156 -0.26321184 488 135968 0 -0.64539392 -1209636.6 0 -1209636.6 2155451.1 -0.5753824 0.84164032 -2.2024397 4.2817983 1.0281753 -1.0123612 489 135968 0 -2.9483959 -1209636.6 0 -1209636.6 2155452.5 -3.367665 -3.178342 -2.2991805 3.3862781 0.32415006 -0.33025396 490 135968 0 -0.68212742 -1209636.6 0 -1209636.6 2155451.1 -0.8320077 -1.3560559 0.14168132 2.9456133 -1.0401338 0.38230668 491 135968 0 0.31226692 -1209636.6 0 -1209636.6 2155450.5 0.27533727 -0.43586839 1.0973319 2.7147598 -0.036792124 0.38238313 492 135968 0 -0.038465752 -1209636.6 0 -1209636.6 2155450.7 -0.1323868 -0.48893219 0.50592174 2.4891409 0.12759083 -0.36381589 493 135968 0 -0.19560126 -1209636.6 0 -1209636.6 2155450.8 -0.21076445 -0.21145899 -0.16458033 2.0442651 -0.59507003 0.21375149 494 135968 0 -0.2019623 -1209636.6 0 -1209636.6 2155450.8 -0.15381686 0.12951362 -0.58158366 1.5897154 0.23064459 0.45184314 495 135968 0 0.15236811 -1209636.6 0 -1209636.6 2155450.6 0.22028626 0.81396303 -0.57714495 0.69339191 -0.12362838 -0.60386855 496 135968 0 0.19395977 -1209636.6 0 -1209636.6 2155450.6 0.27269939 0.87624108 -0.56706114 0.46841905 -0.081258727 -0.58103937 497 135968 0 0.081879951 -1209636.6 0 -1209636.6 2155450.6 0.16860935 0.64033287 -0.56330236 0.44830788 0.094269147 -0.027149589 498 135968 0 0.046787838 -1209636.6 0 -1209636.6 2155450.7 0.12085459 0.53342989 -0.51392097 0.4362898 -0.04736105 -0.0064752517 499 135968 0 -0.15554009 -1209636.6 0 -1209636.6 2155450.8 -0.18634175 -0.27179235 -0.0084861778 0.31282347 0.53240266 0.026349169 500 135968 0 -0.15554009 -1209636.6 0 -1209636.6 2155450.8 -0.18634175 -0.27179235 -0.0084861778 0.31282347 0.53240266 0.026349169 Loop time of 8.95294 on 4 procs for 28 steps with 135968 atoms 97.5% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1209636.38843493 -1209636.57886924 -1209636.57886924 Force two-norm initial, final = 2352.2698 3.4831238 Force max component initial, final = 1838.5102 3.4392121 Final line search alpha, max atom move = 2.5390136e-08 8.7322062e-08 Iterations, force evaluations = 28 201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7931 | 7.9528 | 8.1483 | 5.7 | 88.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18042 | 0.37512 | 0.5338 | 26.2 | 4.19 Output | 0.0085081 | 0.0086176 | 0.0088881 | 0.2 | 0.10 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6164 | | | 6.88 Nlocal: 33992 ave 34648 max 33324 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 18883.2 ave 19561 max 18223 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 1.97377e+06 ave 2.01212e+06 max 1.9347e+06 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 7895088 Ave neighs/atom = 58.06578 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:01:43