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 (67.229724 101.84669 22.170597) with tilt (0 -0.45797287 0) 1 by 2 by 1 MPI processor grid reading atoms ... 10080 atoms reading velocities ... 10080 velocities read_data CPU = 0.037 seconds Changing box ... triclinic box = (0 0 0) to (67.229724 101.84669 22.170597) with tilt (0 -0.45797287 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_102190350384_005#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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, bins = 17 25 6 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) = 7.523 | 7.523 | 7.523 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 10080 0 3198.9759 -58124.525 0 -58124.525 151804.84 4009.5961 2538.3914 3048.9403 783.73839 51.807487 111.98402 1 10080 0 3286.4623 -58125.901 0 -58125.901 151804.84 4083.328 2606.7129 3169.3461 790.90477 47.83963 100.92561 2 10080 0 3367.7481 -58126.808 0 -58126.808 151804.84 4165.4804 2678.7766 3258.9873 802.70432 48.376398 96.488815 3 10080 0 3408.4433 -58127.291 0 -58127.291 151804.84 4206.1452 2710.3362 3308.8485 811.13113 49.710243 95.153066 4 10080 0 3408.5049 -58127.625 0 -58127.625 151804.84 4205.0324 2701.8939 3318.5886 819.24552 54.232151 95.799068 5 10080 0 3411.5519 -58128.003 0 -58128.003 151804.84 4224.1473 2702.7345 3307.7738 839.67448 63.201672 97.650896 6 10080 0 3444.5133 -58128.246 0 -58128.246 151804.84 4271.2882 2731.0239 3331.2278 858.58467 71.575898 95.046627 7 10080 0 3454.6176 -58128.388 0 -58128.388 151804.84 4275.6663 2735.2987 3352.8877 856.60869 71.665468 92.869421 8 10080 0 3452.7266 -58128.506 0 -58128.506 151804.84 4275.2773 2731.3294 3351.5729 856.89513 71.760633 92.134097 9 10080 0 3437.9622 -58128.567 0 -58128.567 151804.84 4262.2538 2716.5644 3335.0682 857.434 71.706934 91.945838 10 10080 0 3400.9184 -58128.689 0 -58128.689 151804.84 4229.0034 2672.0054 3301.7463 860.91334 70.764875 89.191496 11 10080 0 3339.6535 -58128.887 0 -58128.887 151804.84 4186.3811 2599.0814 3233.4981 875.34351 68.555993 85.83956 12 10080 0 3343.8962 -58129.084 0 -58129.084 151804.84 4202.9528 2598.3717 3230.3642 884.53626 68.096521 84.621304 13 10080 0 3364.3183 -58129.235 0 -58129.235 151804.84 4233.4214 2611.9267 3247.6067 894.44038 67.466354 83.229337 14 10080 0 3366.823 -58129.376 0 -58129.376 151804.84 4249.0087 2607.7059 3243.7544 909.1498 66.867183 85.001906 15 10080 0 3361.8503 -58129.532 0 -58129.532 151804.84 4258.4366 2597.1179 3229.9963 925.09632 66.484346 87.218651 16 10080 0 3359.4444 -58129.607 0 -58129.607 151804.84 4266.6291 2590.0467 3221.6575 937.32908 66.916059 90.552692 17 10080 0 3362.1491 -58129.752 0 -58129.752 151804.84 4301.6944 2576.5378 3208.2153 978.2408 69.895993 103.59571 18 10080 0 3367.9043 -58129.891 0 -58129.891 151804.84 4343.8623 2566.3298 3193.5208 1027.6593 75.227694 115.75464 19 10080 0 3357.5269 -58130.04 0 -58130.04 151804.84 4342.9555 2552.3755 3177.2499 1039.2786 75.481796 116.47976 20 10080 0 3355.6522 -58130.092 0 -58130.092 151804.84 4342.2303 2549.1371 3175.5893 1041.9934 75.15142 116.31079 21 10080 0 3353.3557 -58130.144 0 -58130.144 151804.84 4344.0162 2545.4021 3170.6488 1048.7942 73.918629 115.38483 22 10080 0 3350.6502 -58130.195 0 -58130.195 151804.84 4348.2792 2538.8011 3164.8704 1059.1138 72.269815 114.72759 23 10080 0 3346.3483 -58130.235 0 -58130.235 151804.84 4352.9082 2530.8562 3155.2804 1071.0409 71.41866 115.25683 24 10080 0 3340.7552 -58130.269 0 -58130.269 151804.84 4350.1426 2523.9653 3148.1577 1074.0156 71.444188 116.06041 25 10080 0 3337.4559 -58130.298 0 -58130.298 151804.84 4350.9309 2517.2689 3144.168 1078.2345 71.540826 117.43319 26 10080 0 3336.381 -58130.32 0 -58130.32 151804.84 4357.8632 2512.4157 3138.8642 1087.0213 71.946937 120.51588 27 10080 0 3339.0591 -58130.343 0 -58130.343 151804.84 4362.473 2514.284 3140.4203 1090.1596 72.251977 120.91222 28 10080 0 3344.2271 -58130.369 0 -58130.369 151804.84 4369.1511 2517.5481 3145.9822 1093.198 72.569607 121.02877 29 10080 0 3342.9352 -58130.378 0 -58130.378 151804.84 4369.1851 2515.6861 3143.9342 1094.8062 72.401771 120.86913 30 10080 0 3338.5639 -58130.402 0 -58130.402 151804.84 4375.9631 2507.9055 3131.8231 1109.1848 71.885223 121.09311 31 10080 0 3340.1631 -58130.464 0 -58130.464 151804.84 4398.0606 2497.4753 3124.9535 1137.7838 72.116528 122.97711 32 10080 0 3347.5392 -58130.577 0 -58130.577 151804.84 4428.3157 2490.2924 3124.0096 1170.6575 73.199155 126.19097 33 10080 0 3349.4864 -58130.644 0 -58130.644 151804.84 4441.9998 2486.018 3120.4414 1187.4101 73.764374 128.27561 34 10080 0 3349.7022 -58130.718 0 -58130.718 151804.84 4454.6753 2479.0519 3115.3793 1203.4656 74.238706 130.8006 35 10080 0 3350.1636 -58130.743 0 -58130.743 151804.84 4462.0123 2476.4223 3112.0561 1211.8009 74.556291 132.41115 36 10080 0 3352.6754 -58130.768 0 -58130.768 151804.84 4471.374 2473.386 3113.2662 1220.1547 75.030611 133.79429 37 10080 0 3356.927 -58130.79 0 -58130.79 151804.84 4486.8779 2470.5692 3113.334 1232.7503 75.731044 135.45396 38 10080 0 3366.3684 -58130.833 0 -58130.833 151804.84 4522.4828 2463.4445 3113.178 1263.1225 76.718041 137.88676 39 10080 0 3368.4839 -58130.876 0 -58130.876 151804.84 4534.8697 2458.5217 3112.0603 1275.0681 76.91916 138.32084 40 10080 0 3369.5806 -58130.919 0 -58130.919 151804.84 4546.7645 2453.7115 3108.2658 1286.7341 77.100117 139.0739 41 10080 0 3370.8026 -58130.942 0 -58130.942 151804.84 4554.4594 2450.6861 3107.2623 1294.7246 77.10961 139.2546 42 10080 0 3368.9516 -58130.96 0 -58130.96 151804.84 4555.0382 2447.4146 3104.4021 1298.0184 77.13321 139.23886 43 10080 0 3367.9531 -58130.964 0 -58130.964 151804.84 4554.8768 2445.7813 3103.2011 1298.9 77.164969 139.40699 44 10080 0 3366.4869 -58130.968 0 -58130.968 151804.84 4554.8377 2443.0844 3101.5385 1300.4386 77.182268 139.39613 45 10080 0 3365.2438 -58130.971 0 -58130.971 151804.84 4555.9838 2440.1885 3099.5593 1302.4265 77.193464 139.57443 46 10080 0 3365.4685 -58130.976 0 -58130.976 151804.84 4557.2624 2439.6303 3099.5127 1302.7941 77.248374 139.67145 47 10080 0 3366.7983 -58130.98 0 -58130.98 151804.84 4559.9497 2439.7238 3100.7215 1303.1056 77.313972 139.482 48 10080 0 3368.2312 -58130.984 0 -58130.984 151804.84 4563.869 2439.4161 3101.4084 1304.2055 77.425601 139.42401 49 10080 0 3367.7359 -58130.988 0 -58130.988 151804.84 4564.8882 2437.9385 3100.3811 1305.3421 77.447176 139.52724 50 10080 0 3366.4556 -58130.994 0 -58130.994 151804.84 4565.9702 2434.928 3098.4686 1307.4974 77.397675 139.47226 51 10080 0 3365.7728 -58130.996 0 -58130.996 151804.84 4568.3358 2432.2873 3096.6954 1309.8726 77.433869 139.56967 52 10080 0 3366.5658 -58131.003 0 -58131.003 151804.84 4572.1229 2430.8197 3096.7549 1311.4241 77.60548 139.73786 53 10080 0 3368.352 -58131.012 0 -58131.012 151804.84 4577.3445 2429.7954 3097.9159 1313.14 77.758897 139.68057 54 10080 0 3368.0819 -58131.015 0 -58131.015 151804.84 4577.4879 2429.1856 3097.5723 1313.8469 77.679618 139.59653 55 10080 0 3367.6932 -58131.018 0 -58131.018 151804.84 4578.2655 2428.128 3096.6859 1315.0795 77.665319 139.64969 56 10080 0 3367.5906 -58131.019 0 -58131.019 151804.84 4578.9655 2427.482 3096.3242 1315.4547 77.707224 139.73137 57 10080 0 3367.907 -58131.024 0 -58131.024 151804.84 4583.8784 2424.5134 3095.3293 1318.0068 77.756047 139.79512 58 10080 0 3369.3103 -58131.035 0 -58131.035 151804.84 4591.1204 2421.5107 3095.2998 1322.6557 77.790695 139.74897 59 10080 0 3371.6712 -58131.056 0 -58131.056 151804.84 4603.9703 2415.876 3095.1674 1331.6872 78.064447 139.93622 60 10080 0 3372.5245 -58131.073 0 -58131.073 151804.84 4616.4416 2408.65 3092.4818 1340.8593 78.146259 140.02161 61 10080 0 3374.5999 -58131.108 0 -58131.108 151804.84 4644.4391 2393.0632 3086.2974 1360.9196 78.333482 140.42824 62 10080 0 3380.0969 -58131.131 0 -58131.131 151804.84 4670.389 2382.9133 3086.9883 1377.5698 78.856702 140.76594 63 10080 0 3389.9645 -58131.157 0 -58131.157 151804.84 4711.2609 2368.967 3089.6656 1404.0426 79.554225 141.09426 64 10080 0 3389.8019 -58131.168 0 -58131.168 151804.84 4715.9569 2365.4094 3088.0392 1408.5438 79.518348 141.10558 65 10080 0 3388.1164 -58131.173 0 -58131.173 151804.84 4714.9556 2363.7795 3085.6141 1409.1615 79.377284 141.10742 66 10080 0 3388.2806 -58131.174 0 -58131.174 151804.84 4715.5345 2363.6299 3085.6774 1409.3667 79.329909 141.10455 67 10080 0 3388.2358 -58131.174 0 -58131.174 151804.84 4716.6915 2362.9301 3085.0858 1409.7942 79.231988 141.11368 68 10080 0 3388.3756 -58131.175 0 -58131.175 151804.84 4718.4985 2361.9814 3084.6468 1410.2772 79.086149 141.16898 69 10080 0 3388.6551 -58131.176 0 -58131.176 151804.84 4719.6161 2361.4636 3084.8857 1410.3299 79.066546 141.24567 70 10080 0 3388.9444 -58131.176 0 -58131.176 151804.84 4720.7293 2361.049 3085.055 1410.4152 79.067939 141.31912 71 10080 0 3389.4914 -58131.177 0 -58131.177 151804.84 4722.5127 2360.5199 3085.4416 1410.9548 78.981652 141.38405 72 10080 0 3393.18 -58131.18 0 -58131.18 151804.84 4735.7774 2356.5972 3087.1654 1415.1319 78.379579 142.03401 73 10080 0 3393.7792 -58131.182 0 -58131.182 151804.84 4739.9107 2354.6043 3086.8227 1416.8007 78.161865 142.24599 74 10080 0 3393.4932 -58131.184 0 -58131.184 151804.84 4743.9778 2351.4686 3085.0333 1419.2074 77.882916 142.44607 75 10080 0 3394.3683 -58131.185 0 -58131.185 151804.84 4748.4503 2349.6799 3084.9746 1421.404 77.705723 142.62526 76 10080 0 3395.5747 -58131.186 0 -58131.186 151804.84 4754.0982 2347.458 3085.1678 1424.1269 77.481843 142.89282 77 10080 0 3395.7633 -58131.188 0 -58131.188 151804.84 4756.3864 2346.0542 3084.8493 1425.5043 77.368473 143.05202 78 10080 0 3395.9411 -58131.189 0 -58131.189 151804.84 4757.7259 2345.4248 3084.6724 1426.3487 77.30827 143.12038 79 10080 0 3396.3181 -58131.189 0 -58131.189 151804.84 4758.4427 2345.4794 3085.0323 1426.7334 77.319735 143.1365 80 10080 0 3396.8888 -58131.19 0 -58131.19 151804.84 4759.4872 2345.528 3085.6511 1427.2499 77.247185 143.18701 81 10080 0 3397.2775 -58131.19 0 -58131.19 151804.84 4760.9742 2344.9994 3085.8589 1428.3802 77.173518 143.28657 82 10080 0 3397.4121 -58131.19 0 -58131.19 151804.84 4762.1905 2344.2663 3085.7795 1429.5275 77.102605 143.32379 83 10080 0 3397.3964 -58131.191 0 -58131.191 151804.84 4762.5736 2343.9399 3085.6756 1429.8456 77.066729 143.25974 84 10080 0 3397.3223 -58131.192 0 -58131.192 151804.84 4763.218 2343.3618 3085.3872 1430.178 77.04023 143.18765 85 10080 0 3397.2854 -58131.192 0 -58131.192 151804.84 4763.5273 2343.058 3085.2709 1430.3199 76.994159 143.16036 86 10080 0 3397.251 -58131.192 0 -58131.192 151804.84 4763.5784 2342.9447 3085.2298 1430.3475 76.981451 143.15561 87 10080 0 3397.1691 -58131.192 0 -58131.192 151804.84 4764.2608 2342.3053 3084.9411 1430.5941 76.926063 143.15093 88 10080 0 3397.4789 -58131.192 0 -58131.192 151804.84 4765.6094 2341.7649 3085.0624 1430.9578 76.821601 143.13374 89 10080 0 3398.749 -58131.193 0 -58131.193 151804.84 4771.1937 2339.5262 3085.5272 1432.5009 76.501636 143.10518 90 10080 0 3399.3065 -58131.195 0 -58131.195 151804.84 4775.6094 2337.0851 3085.2249 1433.8414 76.284892 143.05424 91 10080 0 3400.2915 -58131.197 0 -58131.197 151804.84 4786.3156 2330.4846 3084.0744 1437.32 75.579886 142.90548 92 10080 0 3401.7048 -58131.199 0 -58131.199 151804.84 4795.9902 2325.2144 3083.9098 1440.5632 74.899579 142.69824 93 10080 0 3403.4179 -58131.201 0 -58131.201 151804.84 4804.9519 2320.9885 3084.3133 1443.6334 74.365183 142.65125 94 10080 0 3403.9324 -58131.202 0 -58131.202 151804.84 4808.1564 2319.4018 3084.239 1444.837 74.152961 142.65045 95 10080 0 3404.1534 -58131.203 0 -58131.203 151804.84 4810.4764 2317.9448 3084.0389 1445.9166 73.922476 142.64508 96 10080 0 3404.2004 -58131.203 0 -58131.203 151804.84 4812.0807 2316.7564 3083.7642 1446.8131 73.761867 142.68339 97 10080 0 3404.4033 -58131.203 0 -58131.203 151804.84 4813.2677 2316.2226 3083.7195 1447.3902 73.68879 142.76238 98 10080 0 3404.7874 -58131.204 0 -58131.204 151804.84 4814.4083 2315.9249 3084.0291 1447.8917 73.611467 142.83195 99 10080 0 3404.9922 -58131.204 0 -58131.204 151804.84 4815.0219 2315.7103 3084.2445 1448.2374 73.553238 142.88568 100 10080 0 3405.015 -58131.204 0 -58131.204 151804.84 4815.4308 2315.4577 3084.1566 1448.5988 73.505068 142.94566 101 10080 0 3404.9366 -58131.204 0 -58131.204 151804.84 4815.619 2315.2423 3083.9484 1448.8499 73.463133 142.99078 102 10080 0 3404.9062 -58131.204 0 -58131.204 151804.84 4815.854 2315.0235 3083.8412 1449.1051 73.423999 143.04644 103 10080 0 3404.9279 -58131.204 0 -58131.204 151804.84 4815.9113 2315.0121 3083.8604 1449.1373 73.419379 143.05278 104 10080 0 3404.9476 -58131.204 0 -58131.204 151804.84 4815.952 2315.0114 3083.8793 1449.1547 73.416201 143.05582 105 10080 0 3404.9516 -58131.204 0 -58131.204 151804.84 4815.9612 2315.0107 3083.8828 1449.1589 73.415341 143.0566 106 10080 0 3404.9535 -58131.204 0 -58131.204 151804.84 4815.9657 2315.0103 3083.8844 1449.1611 73.414909 143.05699 107 10080 0 3404.9553 -58131.204 0 -58131.204 151804.84 4815.9702 2315.0098 3083.886 1449.1632 73.414476 143.05739 108 10080 0 3404.9553 -58131.204 0 -58131.204 151804.84 4815.9702 2315.0098 3083.886 1449.1632 73.414476 143.05739 Loop time of 5.24951 on 2 procs for 108 steps with 10080 atoms 98.4% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -58124.5252001459 -58131.2039151815 -58131.2039151815 Force two-norm initial, final = 4.3858146 0.012064978 Force max component initial, final = 0.4796293 0.00040263396 Final line search alpha, max atom move = 6.1035156e-05 2.4574827e-08 Iterations, force evaluations = 108 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9911 | 5.0013 | 5.0114 | 0.5 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20098 | 0.21114 | 0.2213 | 2.2 | 4.02 Output | 0.0077886 | 0.0085281 | 0.0092676 | 0.8 | 0.16 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02859 | | | 0.54 Nlocal: 5040 ave 5040 max 5040 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 9400 ave 9403 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 711624 ave 711632 max 711616 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1423248 Ave neighs/atom = 141.19524 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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, bins = 17 25 6 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 : 108 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) = 7.523 | 7.523 | 7.523 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 108 10080 0 3404.9553 -58131.204 0 -58131.204 151804.84 4815.9702 2315.0098 3083.886 1449.1632 73.414476 143.05739 109 10080 0 2810.9802 -58131.274 0 -58131.274 151837.04 4182.206 1756.4212 2494.3134 1443.8118 51.437379 119.22021 110 10080 0 2245.8994 -58131.33 0 -58131.33 151867.66 3572.755 1230.2689 1934.6742 1438.0392 33.232922 97.086705 111 10080 0 1716.6132 -58131.374 0 -58131.374 151896.3 2993.4485 744.43115 1411.9599 1431.7373 18.850144 76.756299 112 10080 0 1233.3039 -58131.409 0 -58131.409 151922.43 2453.0545 310.37666 936.48051 1424.8057 8.2958737 58.364608 113 10080 0 809.40873 -58131.435 0 -58131.435 151945.34 1962.9792 -56.863279 522.11029 1416.8861 1.5181795 42.009888 114 10080 0 462.00051 -58131.456 0 -58131.456 151964.12 1537.8278 -338.15945 186.33323 1407.4471 -1.7698075 27.925739 115 10080 0 209.15585 -58131.475 0 -58131.475 151977.81 1193.063 -513.3591 -52.236309 1395.6878 -2.2794609 16.420861 116 10080 0 61.703959 -58131.493 0 -58131.493 151985.79 938.09408 -570.66171 -182.32049 1380.4223 -1.1905698 7.8551109 117 10080 0 6.3441767 -58131.513 0 -58131.513 151988.77 762.00933 -525.77728 -217.19952 1360.2159 -0.057851392 2.4154687 118 10080 0 0.39253239 -58131.53 0 -58131.53 151989.07 648.7167 -443.76288 -203.77623 1337.8018 0.33465961 0.18179353 119 10080 0 0.10149973 -58131.545 0 -58131.545 151989.07 556.14969 -369.51981 -186.32537 1313.7763 0.45377246 -0.55559783 120 10080 0 0.086949273 -58131.558 0 -58131.558 151989.05 476.78781 -306.47036 -170.0566 1288.2416 0.41313971 -0.67256234 121 10080 0 0.074388012 -58131.569 0 -58131.569 151989.04 408.65637 -253.26243 -155.17078 1261.407 0.40016473 -0.60413227 122 10080 0 0.033432958 -58131.58 0 -58131.58 151989.02 350.19781 -208.50112 -141.59638 1233.4636 0.3228444 -0.47167166 123 10080 0 0.039565964 -58131.589 0 -58131.589 151989.01 300.19723 -170.84584 -129.2327 1204.6 0.31558457 -0.32153571 124 10080 0 -0.03587672 -58131.597 0 -58131.597 151989 257.37358 -139.42242 -118.05879 1174.8537 0.25244388 -0.21175475 125 10080 0 -0.088436674 -58131.606 0 -58131.606 151988.98 220.89721 -113.24231 -107.92022 1144.3576 0.21419345 -0.084351619 126 10080 0 -0.11742068 -58131.613 0 -58131.613 151988.96 189.86877 -91.488681 -98.732346 1113.2122 0.16425713 0.020158186 127 10080 0 -0.15014148 -58131.621 0 -58131.621 151988.94 163.52803 -73.52901 -90.449449 1081.5066 0.13787764 0.10414672 128 10080 0 -0.18930605 -58131.628 0 -58131.628 151988.92 141.20462 -58.791526 -82.981017 1049.3194 0.13623601 0.17467924 129 10080 0 -0.1925288 -58131.634 0 -58131.634 151988.9 122.36125 -46.68916 -76.24968 1016.7052 0.095167918 0.21904464 130 10080 0 -0.22550814 -58131.641 0 -58131.641 151988.88 106.43412 -36.910526 -70.200123 983.67937 0.067876534 0.26122771 131 10080 0 -0.23895741 -58131.647 0 -58131.647 151988.86 93.029662 -28.994803 -64.751732 950.33113 0.075633922 0.29585452 132 10080 0 -0.21552847 -58131.653 0 -58131.653 151988.83 81.808384 -22.598924 -59.856045 916.76061 0.039063942 0.30796342 133 10080 0 -0.24950383 -58131.659 0 -58131.659 151988.81 72.316197 -17.579922 -55.484786 882.93065 0.058994103 0.32501291 134 10080 0 -0.18672155 -58131.664 0 -58131.664 151988.78 64.43455 -13.543676 -51.451038 848.93651 0.00064048497 0.32040109 135 10080 0 -0.22005513 -58131.669 0 -58131.669 151988.76 57.692848 -10.487516 -47.865498 814.74815 0.060598756 0.35341824 136 10080 0 -0.17529724 -58131.674 0 -58131.674 151988.74 52.069392 -8.0253018 -44.569982 780.41926 -0.041028161 0.305475 137 10080 0 -0.20706583 -58131.679 0 -58131.679 151988.72 47.219027 -6.2023537 -41.63787 745.95915 0.11300738 0.36019735 138 10080 0 -0.17286254 -58131.683 0 -58131.683 151988.7 43.133513 -4.749604 -38.902496 711.39831 -0.14130667 0.27142758 139 10080 0 -0.15849224 -58131.688 0 -58131.688 151988.67 39.585545 -3.6621019 -36.39892 676.75864 0.24905172 0.414527 140 10080 0 -0.14971336 -58131.692 0 -58131.692 151988.65 36.495562 -2.8426788 -34.102024 642.07991 -0.42217281 0.13317667 141 10080 0 -0.13440123 -58131.695 0 -58131.695 151988.63 33.731787 -2.2422048 -31.892785 607.32727 0.82830558 0.63351437 142 10080 0 -0.11284586 -58131.699 0 -58131.699 151988.61 31.275668 -1.7770965 -29.837109 572.51603 -1.6880685 -0.46829417 143 10080 0 -0.13006719 -58131.702 0 -58131.702 151988.6 28.857254 -1.4585971 -27.788858 537.65978 3.8091199 1.9457018 144 10080 0 -0.04028279 -58131.705 0 -58131.705 151988.58 27.013041 -1.1095289 -26.024361 502.83912 -9.3844562 -3.8933055 145 10080 0 -0.14233594 -58131.708 0 -58131.708 151988.57 24.352315 -1.0145969 -23.764726 467.89857 25.375494 11.40568 146 10080 0 0.05454831 -58131.71 0 -58131.71 151988.54 23.856294 -0.6704907 -23.022159 433.16858 -60.779546 -26.541654 147 10080 0 -0.033675176 -58131.713 0 -58131.713 151988.53 20.803497 -0.62707169 -20.277451 398.11644 8.7051228 4.0110377 148 10080 0 -0.064655655 -58131.715 0 -58131.715 151988.52 19.356656 -0.56275334 -18.987869 363.27143 -20.92245 -9.0038039 149 10080 0 0.027459739 -58131.717 0 -58131.717 151988.51 16.223662 -0.37964558 -15.761637 328.14819 68.835199 30.398944 150 10080 0 0.0037096062 -58131.719 0 -58131.719 151988.49 15.100892 -0.35589233 -14.733871 293.29205 22.694672 10.112687 151 10080 0 -0.059929283 -58131.72 0 -58131.72 151988.49 15.198281 -0.41547818 -14.962591 275.96359 -49.250424 -21.541277 152 10080 0 -0.055485712 -58131.721 0 -58131.721 151988.48 12.876112 -0.32703958 -12.715529 240.97504 -16.054819 -6.9114687 153 10080 0 0.072567558 -58131.722 0 -58131.722 151988.47 11.165291 -0.1762349 -10.771354 223.39457 45.884894 20.219701 154 10080 0 0.060514091 -58131.723 0 -58131.723 151988.47 9.8685986 -0.13745431 -9.549602 188.51376 9.9532779 4.41712 155 10080 0 -0.15676923 -58131.723 0 -58131.723 151988.47 9.463698 -0.33396794 -9.6000377 171.14927 -39.059118 -17.019218 156 10080 0 -0.13047459 -58131.724 0 -58131.724 151988.47 6.949946 -0.23981842 -7.1015514 136.1474 7.6932905 3.5493548 157 10080 0 0.25068119 -58131.724 0 -58131.724 151988.44 6.7755471 0.15181111 -6.1753146 118.71302 -16.907689 -7.427126 158 10080 0 -0.0035095868 -58131.725 0 -58131.725 151988.46 5.070409 -0.089722933 -4.9912148 101.18027 17.956266 7.8183168 159 10080 0 -0.19139231 -58131.725 0 -58131.725 151988.47 4.1540872 -0.26742874 -4.4608354 83.741826 6.1637402 2.7297585 160 10080 0 -0.010615569 -58131.725 0 -58131.725 151988.46 4.3458676 -0.0899057 -4.2878086 81.568589 -2.3711142 -1.0078036 161 10080 0 0.10087922 -58131.725 0 -58131.725 151988.45 3.8497056 0.03948154 -3.5865495 72.810525 6.8118927 3.0315475 162 10080 0 0.033562741 -58131.725 0 -58131.725 151988.45 3.7709161 -0.027792032 -3.6424358 70.639536 0.10730985 0.094188827 163 10080 0 0.015037376 -58131.725 0 -58131.725 151988.45 3.694984 -0.045948745 -3.6039231 69.545199 0.01802234 0.049890682 164 10080 0 0.014008673 -58131.725 0 -58131.725 151988.45 3.686647 -0.046919125 -3.5977019 69.408385 0.016060297 0.048577432 165 10080 0 0.013530223 -58131.725 0 -58131.725 151988.45 3.6825133 -0.047367855 -3.5945548 69.339978 0.015182066 0.047974189 166 10080 0 0.013299343 -58131.725 0 -58131.725 151988.45 3.6804546 -0.047583739 -3.5929729 69.305774 0.014765998 0.047684678 167 10080 0 0.013185919 -58131.725 0 -58131.725 151988.45 3.6794272 -0.047689631 -3.5921799 69.288672 0.01456343 0.04754281 168 10080 0 0.013171864 -58131.725 0 -58131.725 151988.45 3.6792989 -0.047702743 -3.5920806 69.286535 0.014538442 0.047525253 169 10080 0 0.013171864 -58131.725 0 -58131.725 151988.45 3.6792989 -0.047702743 -3.5920806 69.286535 0.014538442 0.047525253 Loop time of 1.85319 on 2 procs for 61 steps with 10080 atoms 98.1% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -58131.2039151825 -58131.7248589155 -58131.7248589155 Force two-norm initial, final = 593.83001 4.3685802 Force max component initial, final = 456.30903 4.3401875 Final line search alpha, max atom move = 3.5156981e-10 1.5258789e-09 Iterations, force evaluations = 61 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6981 | 1.7054 | 1.7128 | 0.6 | 92.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063644 | 0.071022 | 0.0784 | 2.8 | 3.83 Output | 0.003786 | 0.0041485 | 0.0045109 | 0.6 | 0.22 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07261 | | | 3.92 Nlocal: 5040 ave 5048 max 5032 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 9412 ave 9423 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 710112 ave 710928 max 709296 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1420224 Ave neighs/atom = 140.89524 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:09