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 Reading data file ... triclinic box = (0 0 0) to (232.89489 347.65608 69.719001) with tilt (0 -0.3733772 0) 2 by 2 by 1 MPI processor grid reading atoms ... 517104 atoms reading velocities ... 517104 velocities read_data CPU = 2.211 seconds Changing box ... triclinic box = (0 0 0) to (232.89489 347.65608 69.719001) with tilt (0 -0.3733772 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/MO_020840179467_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 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 72 107 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 92.53 | 92.87 | 93.22 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 517104 0 234.6775 -2300950.5 0 -2300950.5 5644961.1 376.69366 211.25248 116.08638 135.86297 5.2019324 -2.0007735 1 517104 0 232.23723 -2300954.9 0 -2300954.9 5644961.1 367.42895 205.82732 123.45542 129.94652 5.0658544 -2.0823429 2 517104 0 228.54381 -2300957.1 0 -2300957.1 5644961.1 363.25239 201.27551 121.10353 130.88898 4.5043932 -1.7872882 3 517104 0 225.71853 -2300958.6 0 -2300958.6 5644961.1 359.87208 197.14675 120.13674 132.24981 5.2052699 -2.4330686 4 517104 0 222.92087 -2300959.9 0 -2300959.9 5644961.1 356.71937 193.5638 118.47945 133.79207 5.3351913 -2.5955329 5 517104 0 221.96397 -2300960.6 0 -2300960.6 5644961.1 355.01037 192.45185 118.4297 133.35496 5.3545172 -2.615471 6 517104 0 221.3734 -2300961.1 0 -2300961.1 5644961.1 353.78623 191.54502 118.78895 133.1632 5.7879295 -2.9175904 7 517104 0 219.16195 -2300961.9 0 -2300961.9 5644961.1 352.04772 189.37509 116.06303 134.94256 6.3423546 -3.2913508 8 517104 0 217.04727 -2300962.7 0 -2300962.7 5644961.1 349.32462 186.51748 115.29972 136.38709 7.7731338 -4.1415543 9 517104 0 215.40049 -2300963 0 -2300963 5644961.1 347.44231 184.28801 114.47115 138.00381 8.9742408 -4.6409705 10 517104 0 214.40614 -2300963.5 0 -2300963.5 5644961.1 346.462 183.2931 113.46331 138.41689 9.0271095 -4.5997436 11 517104 0 214.20934 -2300963.7 0 -2300963.7 5644961.1 345.65347 182.8022 114.17234 137.9573 8.9529922 -4.4165323 12 517104 0 214.06032 -2300964 0 -2300964 5644961.1 345.06023 182.41593 114.70482 137.83474 8.8173982 -4.1272493 13 517104 0 213.52885 -2300964.1 0 -2300964.1 5644961.1 344.87052 181.93125 113.78479 138.46428 8.7593226 -3.8787823 14 517104 0 213.09051 -2300964.3 0 -2300964.3 5644961.1 344.74503 181.53782 112.98867 139.20898 8.637453 -3.417911 15 517104 0 212.87258 -2300964.5 0 -2300964.5 5644961.1 344.27481 181.13273 113.21021 139.05434 8.5604365 -3.1737046 16 517104 0 212.63103 -2300964.6 0 -2300964.6 5644961.1 344.13255 180.80444 112.95609 139.10158 8.5541555 -3.1258275 17 517104 0 212.33889 -2300964.8 0 -2300964.8 5644961.1 344.23323 180.17467 112.60877 139.50721 8.5593319 -2.9673731 18 517104 0 212.01207 -2300964.9 0 -2300964.9 5644961.1 344.3668 179.46289 112.20652 139.96514 8.5646616 -2.8552368 19 517104 0 211.85513 -2300965 0 -2300965 5644961.1 344.28257 179.21074 112.07207 140.06111 8.5386254 -2.8186045 20 517104 0 211.75228 -2300965 0 -2300965 5644961.1 344.20327 178.92146 112.13211 140.17453 8.4798839 -2.7028676 21 517104 0 211.51556 -2300965.1 0 -2300965.1 5644961.1 344.12146 178.26046 112.16475 140.40078 8.3677213 -2.5036097 22 517104 0 211.17925 -2300965.2 0 -2300965.2 5644961.1 344.06755 177.07422 112.39599 140.81072 8.1784538 -2.1639132 23 517104 0 210.59464 -2300965.4 0 -2300965.4 5644961.1 344.04371 175.46444 112.27577 141.69529 8.0382519 -1.8054117 24 517104 0 209.34011 -2300965.8 0 -2300965.8 5644961.1 343.98952 172.48507 111.54573 144.51762 7.9697149 -1.252227 25 517104 0 208.76605 -2300965.9 0 -2300965.9 5644961.1 344.05945 171.46171 110.77698 145.5317 8.0563208 -1.1913273 26 517104 0 208.44079 -2300966 0 -2300966 5644961.1 343.96242 170.85291 110.50703 145.72743 8.1769556 -1.2463366 27 517104 0 208.09896 -2300966.1 0 -2300966.1 5644961.1 343.97471 170.2228 110.09937 145.88619 8.333213 -1.3404092 28 517104 0 207.83695 -2300966.2 0 -2300966.2 5644961.1 343.93195 169.64108 109.9378 145.99249 8.5338825 -1.4780052 29 517104 0 207.63742 -2300966.2 0 -2300966.2 5644961.1 343.85072 169.30571 109.75583 146.1733 8.6696125 -1.5779094 30 517104 0 207.19282 -2300966.3 0 -2300966.3 5644961.1 343.83183 168.39017 109.35645 146.80273 9.0377078 -1.9218391 31 517104 0 206.7987 -2300966.3 0 -2300966.3 5644961.1 343.56545 167.52434 109.3063 147.40511 9.4012099 -2.3518665 32 517104 0 206.50074 -2300966.4 0 -2300966.4 5644961.1 343.36794 166.96123 109.17304 147.84831 9.5990544 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342.19609 164.17198 108.55882 151.51196 10.564277 -3.923112 42 517104 0 204.75733 -2300966.8 0 -2300966.8 5644961.1 342.08618 163.83063 108.35516 151.93358 10.566574 -3.8959771 43 517104 0 204.52416 -2300966.9 0 -2300966.9 5644961.1 341.99097 163.45655 108.12496 152.40223 10.554134 -3.8853123 44 517104 0 204.4713 -2300966.9 0 -2300966.9 5644961.1 341.9198 163.39895 108.09515 152.42773 10.535044 -3.8981009 45 517104 0 204.46063 -2300966.9 0 -2300966.9 5644961.1 341.85749 163.41573 108.10867 152.44994 10.512508 -3.8948809 46 517104 0 204.46817 -2300966.9 0 -2300966.9 5644961.1 341.8352 163.44131 108.128 152.5027 10.487382 -3.9017598 47 517104 0 204.47772 -2300966.9 0 -2300966.9 5644961.1 341.77927 163.50723 108.14666 152.58491 10.428381 -3.9206333 48 517104 0 204.46439 -2300966.9 0 -2300966.9 5644961.1 341.73323 163.51078 108.14916 152.58195 10.407935 -3.9217228 49 517104 0 204.45592 -2300966.9 0 -2300966.9 5644961.1 341.71104 163.4926 108.1641 152.58796 10.387726 -3.9260726 50 517104 0 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157.59901 2.0442221 8.2879286 942 517104 0 193.63025 -2300968.6 0 -2300968.6 5644961.1 335.26511 148.08891 97.536727 157.59886 2.0443742 8.2876951 943 517104 0 193.63023 -2300968.6 0 -2300968.6 5644961.1 335.26514 148.08883 97.536732 157.59879 2.0443909 8.2875141 944 517104 0 193.63022 -2300968.6 0 -2300968.6 5644961.1 335.26523 148.08872 97.536705 157.59871 2.0444384 8.2873396 945 517104 0 193.6302 -2300968.6 0 -2300968.6 5644961.1 335.26528 148.08867 97.536657 157.5987 2.0444677 8.2873226 946 517104 0 193.63018 -2300968.6 0 -2300968.6 5644961.1 335.26532 148.08858 97.536634 157.59865 2.0444991 8.2872842 947 517104 0 193.63016 -2300968.6 0 -2300968.6 5644961.1 335.26537 148.08849 97.536618 157.5986 2.0445348 8.287236 948 517104 0 193.63013 -2300968.6 0 -2300968.6 5644961.1 335.26541 148.08841 97.536569 157.59858 2.0445623 8.2872094 949 517104 0 193.63007 -2300968.6 0 -2300968.6 5644961.1 335.26547 148.08824 97.536514 157.59853 2.044601 8.287153 950 517104 0 193.6297 -2300968.6 0 -2300968.6 5644961.1 335.2657 148.08744 97.535947 157.59843 2.0446814 8.2870116 951 517104 0 193.62883 -2300968.6 0 -2300968.6 5644961.1 335.26596 148.08575 97.534789 157.59814 2.0448208 8.2868077 952 517104 0 193.62724 -2300968.6 0 -2300968.6 5644961.1 335.26574 148.08333 97.532655 157.59781 2.0449207 8.2866999 953 517104 0 193.62198 -2300968.6 0 -2300968.6 5644961.1 335.26455 148.07587 97.525506 157.59751 2.0449979 8.2866263 954 517104 0 193.61215 -2300968.6 0 -2300968.6 5644961.1 335.26203 148.06287 97.511561 157.59855 2.0447669 8.2865817 955 517104 0 193.59966 -2300968.6 0 -2300968.6 5644961.1 335.25774 148.0471 97.494152 157.59934 2.0444234 8.2865371 956 517104 0 193.59289 -2300968.6 0 -2300968.6 5644961.1 335.25408 148.03908 97.485501 157.59889 2.0439038 8.2863392 957 517104 0 193.58602 -2300968.6 0 -2300968.6 5644961.1 335.25108 148.03097 97.476022 157.59921 2.0432811 8.2862395 958 517104 0 193.57748 -2300968.6 0 -2300968.6 5644961.1 335.24717 148.02072 97.464551 157.59985 2.0425647 8.2858462 959 517104 0 193.57617 -2300968.6 0 -2300968.6 5644961.1 335.24666 148.01894 97.462896 157.59986 2.0427046 8.2856057 960 517104 0 193.576 -2300968.6 0 -2300968.6 5644961.1 335.24716 148.01831 97.462543 157.59992 2.0430199 8.2854572 961 517104 0 193.57605 -2300968.6 0 -2300968.6 5644961.1 335.24743 148.01801 97.462723 157.59978 2.0432267 8.2852988 962 517104 0 193.57607 -2300968.6 0 -2300968.6 5644961.1 335.24748 148.01791 97.462807 157.59968 2.0432457 8.2852851 963 517104 0 193.57603 -2300968.6 0 -2300968.6 5644961.1 335.24762 148.01772 97.462752 157.59963 2.0432414 8.2853035 964 517104 0 193.57605 -2300968.6 0 -2300968.6 5644961.1 335.24768 148.01762 97.46283 157.59957 2.0432509 8.2852955 965 517104 0 193.57601 -2300968.6 0 -2300968.6 5644961.1 335.24785 148.01738 97.462806 157.59962 2.0433227 8.2852989 966 517104 0 193.57599 -2300968.6 0 -2300968.6 5644961.1 335.248 148.01718 97.462787 157.59966 2.0433518 8.2853166 967 517104 0 193.57597 -2300968.6 0 -2300968.6 5644961.1 335.24804 148.01711 97.462759 157.59966 2.0433201 8.2853818 968 517104 0 193.57595 -2300968.6 0 -2300968.6 5644961.1 335.24803 148.01704 97.462784 157.59967 2.0433053 8.2854816 969 517104 0 193.57588 -2300968.6 0 -2300968.6 5644961.1 335.24809 148.01681 97.46274 157.59989 2.0432849 8.2857243 970 517104 0 193.57582 -2300968.6 0 -2300968.6 5644961.1 335.24817 148.01665 97.462629 157.60002 2.0432846 8.2858296 971 517104 0 193.57581 -2300968.6 0 -2300968.6 5644961.1 335.24823 148.01657 97.462623 157.60006 2.0432779 8.285878 972 517104 0 193.57577 -2300968.6 0 -2300968.6 5644961.1 335.24823 148.01653 97.462558 157.60008 2.043284 8.2859104 973 517104 0 193.57577 -2300968.6 0 -2300968.6 5644961.1 335.24823 148.01653 97.462564 157.60008 2.0432832 8.285916 974 517104 0 193.57578 -2300968.6 0 -2300968.6 5644961.1 335.24823 148.01653 97.462588 157.60008 2.0432803 8.2859189 975 517104 0 193.57577 -2300968.6 0 -2300968.6 5644961.1 335.24824 148.01648 97.462592 157.60011 2.0432738 8.285972 976 517104 0 193.57576 -2300968.6 0 -2300968.6 5644961.1 335.24825 148.01645 97.46257 157.60012 2.0432733 8.2859929 977 517104 0 193.57576 -2300968.6 0 -2300968.6 5644961.1 335.24825 148.01645 97.46257 157.60012 2.0432733 8.2859929 Loop time of 7806.37 on 4 procs for 977 steps with 517104 atoms 99.6% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2300950.53156854 -2300968.59697377 -2300968.59697377 Force two-norm initial, final = 9.9773476 0.00068652789 Force max component initial, final = 0.58787136 1.8227178e-05 Final line search alpha, max atom move = 0.015625 2.8479965e-07 Iterations, force evaluations = 977 3947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7680 | 7729.7 | 7778.7 | 52.8 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 19.32 | 68.231 | 117.97 | 561.7 | 0.87 Output | 1.2413 | 1.2474 | 1.2635 | 0.8 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.185 | | | 0.09 Nlocal: 129276 ave 130312 max 128268 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 55911 ave 56926 max 54867 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 1.11308e+07 ave 1.12163e+07 max 1.10472e+07 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 44523024 Ave neighs/atom = 86.100715 Neighbor list builds = 0 Dangerous builds = 0 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 72 107 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 977 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) = 93.21 | 93.62 | 94.04 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 977 517104 0 193.57576 -2300968.6 0 -2300968.6 5644961.1 335.24825 148.01645 97.46257 157.60012 2.0432733 8.2859929 978 517104 0 -71.628033 -2300968.6 0 -2300968.6 5645450.1 39.625414 -105.97241 -148.5371 155.15242 -4.5405588 -2.9707468 979 517104 0 -34.650494 -2300968.7 0 -2300968.7 5645381.7 -71.747897 -15.48624 -16.717346 137.53749 36.349481 5.4816508 980 517104 0 -13.27456 -2300968.7 0 -2300968.7 5645342.3 -58.169719 8.2380019 10.108038 133.44903 5.1538138 -3.0043102 981 517104 0 54.850587 -2300968.7 0 -2300968.7 5645216.6 52.260272 56.544871 55.746619 107.01953 -38.895496 1.9950154 982 517104 0 56.602944 -2300968.7 0 -2300968.7 5645213.3 90.5225 41.290435 37.995899 81.268786 -7.2761835 17.736317 983 517104 0 -15.190166 -2300968.7 0 -2300968.7 5645345.7 12.225092 -27.024192 -30.771398 78.95441 5.463577 0.74910888 984 517104 0 -8.7623046 -2300968.7 0 -2300968.7 5645333.8 0.48533958 -10.935962 -15.836291 70.795254 -20.020083 -19.059537 985 517104 0 17.973226 -2300968.7 0 -2300968.7 5645284.5 -4.3059412 32.115462 26.110156 53.770519 9.6603636 -6.6354825 986 517104 0 2.2906319 -2300968.7 0 -2300968.7 5645313.4 -26.263461 19.066635 14.068722 44.102569 -1.8812333 2.0081188 987 517104 0 -14.701554 -2300968.7 0 -2300968.7 5645344.7 -22.121938 -11.105809 -10.876914 31.157654 7.6800132 0.012017917 988 517104 0 -5.1055841 -2300968.7 0 -2300968.7 5645327 -7.6407913 -4.3323291 -3.343632 27.95645 -2.120952 -2.5444893 989 517104 0 8.4578437 -2300968.7 0 -2300968.7 5645302 8.7542141 7.9814176 8.6378995 24.950124 2.7385244 2.590516 990 517104 0 8.9215418 -2300968.7 0 -2300968.7 5645301.1 17.466435 5.3914898 3.9067001 13.328707 -6.4303719 2.6129888 991 517104 0 0.24942034 -2300968.7 0 -2300968.7 5645317.1 11.247668 -4.0595525 -6.4398547 7.7366553 0.14963613 2.4619212 992 517104 0 -0.90691059 -2300968.7 0 -2300968.7 5645319.2 5.7608129 -3.2935504 -5.1879943 7.4038202 -1.0680744 -3.2893767 993 517104 0 0.29306316 -2300968.7 0 -2300968.7 5645317 2.2536093 -0.085346287 -1.2890735 7.0159816 3.1186218 0.15570074 994 517104 0 0.61789386 -2300968.7 0 -2300968.7 5645316.4 0.30415638 1.17949 0.37003515 6.7203547 1.0862007 0.83770021 995 517104 0 0.20857013 -2300968.7 0 -2300968.7 5645317.2 -0.037393694 0.70341391 -0.040309829 6.5803074 -0.2560718 0.1000847 996 517104 0 -3.0666438 -2300968.7 0 -2300968.7 5645323.2 -2.2106631 -3.7418471 -3.2474211 3.8754453 1.9768198 -1.4572704 997 517104 0 -1.6816385 -2300968.7 0 -2300968.7 5645320.6 0.045818847 -3.2744792 -1.8162553 1.185896 -0.62696623 -1.9958648 998 517104 0 0.54641375 -2300968.7 0 -2300968.7 5645316.5 2.1522325 -0.93818686 0.42519562 0.53653401 0.34709949 0.13236835 999 517104 0 0.39822558 -2300968.7 0 -2300968.7 5645316.8 1.6654471 -0.75084879 0.28007843 0.40116322 -0.17217683 0.32525276 1000 517104 0 -0.33015891 -2300968.7 0 -2300968.7 5645318.1 0.46808429 -1.0222691 -0.43629191 0.37104489 0.098832801 -0.013544794 1001 517104 0 0.087338548 -2300968.7 0 -2300968.7 5645317.4 0.62580412 -0.35807187 -0.0057166114 0.36818231 -0.12982768 -0.088229019 1002 517104 0 0.11895641 -2300968.7 0 -2300968.7 5645317.3 0.35628577 -0.049586526 0.050169979 0.36033563 0.23147906 0.11580591 1003 517104 0 0.049984611 -2300968.7 0 -2300968.7 5645317.4 0.0051637632 0.13839256 0.0063975077 0.34813961 0.1958839 0.14136659 1004 517104 0 0.027033894 -2300968.7 0 -2300968.7 5645317.5 -0.012649022 0.10816198 -0.01441127 0.34323081 0.028787709 0.053109682 1005 517104 0 -0.025707448 -2300968.7 0 -2300968.7 5645317.6 -0.047120386 0.027042189 -0.057044146 0.32235177 -0.08510722 -0.058157394 1006 517104 0 -0.025707448 -2300968.7 0 -2300968.7 5645317.6 -0.047120386 0.027042189 -0.057044146 0.32235177 -0.08510722 -0.058157394 Loop time of 350.495 on 4 procs for 29 steps with 517104 atoms 99.7% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2300968.59697374 -2300968.7448259 -2300968.7448259 Force two-norm initial, final = 1390.7721 1.8334108 Force max component initial, final = 1181.1828 1.4954553 Final line search alpha, max atom move = 4.1787791e-09 6.2491774e-09 Iterations, force evaluations = 29 174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 338.79 | 343.5 | 348.01 | 19.5 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27264 | 4.7865 | 9.4887 | 165.3 | 1.37 Output | 0.02866 | 0.028796 | 0.02919 | 0.1 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.184 | | | 0.62 Nlocal: 129276 ave 129976 max 128604 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 55803.8 ave 56380 max 55252 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: 1.11292e+07 ave 1.11876e+07 max 1.10683e+07 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 44516864 Ave neighs/atom = 86.088802 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 2:16:04