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 Reading data file ... triclinic box = (0 0 0) to (107.05719 162.27473 28.685592) with tilt (0 -0.21390182 0) 1 by 2 by 1 MPI processor grid reading atoms ... 30780 atoms reading velocities ... 30780 velocities read_data CPU = 0.091 seconds Changing box ... triclinic box = (0 0 0) to (107.05719 162.27473 28.685592) with tilt (0 -0.21390182 0) 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_706622909913_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 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 29 44 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 15.76 | 15.96 | 16.15 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 30780 0 8961.8469 -273645.6 0 -273645.6 498345.51 13930.617 4915.7873 8039.136 10.043029 18.057105 6592.2554 1 30780 0 8579.7769 -273654.83 0 -273654.83 498345.51 13233.213 4749.642 7756.4754 8.1089661 18.090925 6213.8435 2 30780 0 8469.7415 -273662.63 0 -273662.63 498345.51 12634.232 5199.6925 7575.3001 13.372463 17.097181 5696.3135 3 30780 0 8263.4827 -273668.63 0 -273668.63 498345.51 12073.561 5342.1411 7374.7461 18.924589 14.718979 5322.0923 4 30780 0 7728.6534 -273674.66 0 -273674.66 498345.51 11685.775 4416.0415 7084.1441 24.53934 14.24743 5346.1187 5 30780 0 7561.2569 -273676.92 0 -273676.92 498345.51 11492.349 4196.2426 6995.1791 27.989916 12.190075 5306.3088 6 30780 0 7481.8806 -273679.23 0 -273679.23 498345.51 11333.199 4166.787 6945.6561 27.020039 12.625911 5231.5361 7 30780 0 7479.4679 -273683.27 0 -273683.27 498345.51 11058.72 4514.3007 6865.3829 27.792455 12.83732 4967.82 8 30780 0 7364.8544 -273685.01 0 -273685.01 498345.51 10820.197 4525.6501 6748.7159 28.197162 15.355118 4802.7221 9 30780 0 7194.5476 -273686.84 0 -273686.84 498345.51 10642.203 4298.4863 6642.9529 26.992944 16.435707 4746.2693 10 30780 0 7075.4052 -273688.04 0 -273688.04 498345.51 10512.333 4141.8994 6571.9829 26.85104 16.949268 4711.66 11 30780 0 7023.6512 -273688.97 0 -273688.97 498345.51 10443.075 4094.686 6533.1923 27.270541 16.064544 4681.8601 12 30780 0 6927.1567 -273690.5 0 -273690.5 498345.51 10258.536 4078.3094 6444.6248 25.326146 16.742907 4567.7103 13 30780 0 6819.8669 -273691.76 0 -273691.76 498345.51 10012.668 4114.429 6332.5037 21.62435 20.08703 4395.7564 14 30780 0 6736.4262 -273693.18 0 -273693.18 498345.51 9770.0161 4222.1538 6217.1086 18.574202 22.429818 4198.5897 15 30780 0 6655.3793 -273694.62 0 -273694.62 498345.51 9630.6043 4182.4465 6153.0872 20.628937 19.842364 4112.2669 16 30780 0 6582.5451 -273695.2 0 -273695.2 498345.51 9547.3511 4100.6347 6099.6495 21.04639 18.353363 4080.3828 17 30780 0 6528.7529 -273695.63 0 -273695.63 498345.51 9476.3952 4056.6332 6053.2304 21.547841 17.669266 4045.5403 18 30780 0 6464.1123 -273696.43 0 -273696.43 498345.51 9343.6932 4073.1357 5975.508 22.635409 16.640418 3946.6265 19 30780 0 6367.6517 -273697.61 0 -273697.61 498345.51 9119.6837 4106.1734 5877.098 20.992844 11.580218 3786.4762 20 30780 0 6227.3451 -273698.69 0 -273698.69 498345.51 8810.2464 4141.0486 5730.7405 18.369619 9.428507 3571.9356 21 30780 0 6090.2607 -273699.87 0 -273699.87 498345.51 8424.2761 4289.1839 5557.322 16.217179 9.4283756 3271.478 22 30780 0 5903.285 -273701.51 0 -273701.51 498345.51 8174.1283 4104.1739 5431.5528 17.191686 11.155377 3159.0153 23 30780 0 5773.5137 -273702.74 0 -273702.74 498345.51 8025.5382 3962.544 5332.4589 19.299104 14.881975 3103.0332 24 30780 0 5742.4149 -273703.5 0 -273703.5 498345.51 7983.6857 3931.9357 5311.6234 19.435169 13.777497 3087.3283 25 30780 0 5734.2703 -273704.11 0 -273704.11 498345.51 7948.1582 3943.6774 5310.9754 21.77223 10.910729 3064.5489 26 30780 0 5735.1988 -273704.52 0 -273704.52 498345.51 7906.7309 4005.6527 5293.2128 19.400384 10.186715 3016.9209 27 30780 0 5775.9447 -273704.77 0 -273704.77 498345.51 7946.2469 4057.7538 5323.8334 17.689377 10.532021 3031.6025 28 30780 0 5773.7266 -273705.14 0 -273705.14 498345.51 8005.6921 3962.8549 5352.6328 21.049649 10.107969 3103.7776 29 30780 0 5785.9405 -273705.41 0 -273705.41 498345.51 8060.2424 3927.2502 5370.3289 22.581983 10.839373 3146.8279 30 30780 0 5792.923 -273705.67 0 -273705.67 498345.51 8064.7136 3949.3381 5364.7173 20.758777 11.6741 3142.8355 31 30780 0 5830.3408 -273705.87 0 -273705.87 498345.51 8099.9011 4002.0771 5389.0443 19.871509 11.91034 3154.3362 32 30780 0 5828.9692 -273706.1 0 -273706.1 498345.51 8107.1553 3983.0796 5396.6729 19.66683 12.682875 3167.0049 33 30780 0 5821.0003 -273706.25 0 -273706.25 498345.51 8122.9103 3937.8731 5402.2174 19.756843 12.363605 3191.6885 34 30780 0 5846.1942 -273706.6 0 -273706.6 498345.51 8191.555 3906.3238 5440.7039 21.33004 11.614527 3252.6943 35 30780 0 6029.6284 -273707.87 0 -273707.87 498345.51 8499.6691 3944.5759 5644.6403 22.952504 12.558294 3466.8518 36 30780 0 6075.4418 -273708.1 0 -273708.1 498345.51 8569.8188 3959.013 5697.4936 23.231617 13.525332 3509.1449 37 30780 0 6032.9153 -273709.26 0 -273709.26 498345.51 8518.0813 3920.4845 5660.1801 20.444148 14.82582 3478.6802 38 30780 0 6015.98 -273709.71 0 -273709.71 498345.51 8501.6896 3907.9299 5638.3206 19.525747 13.50663 3472.8874 39 30780 0 6013.0187 -273709.9 0 -273709.9 498345.51 8496.3066 3911.9361 5630.8135 20.210844 12.976094 3468.1818 40 30780 0 6001.5058 -273710.08 0 -273710.08 498345.51 8477.4704 3914.525 5612.5221 20.534397 12.81119 3454.3449 41 30780 0 5977.7247 -273710.37 0 -273710.37 498345.51 8433.5168 3923.9281 5575.7291 20.293887 12.926393 3416.7854 42 30780 0 5943.3836 -273710.63 0 -273710.63 498345.51 8361.1357 3931.1891 5537.826 20.391397 14.647419 3356.4945 43 30780 0 5878.4245 -273711.02 0 -273711.02 498345.51 8250.7551 3910.0304 5474.4881 18.054371 16.746666 3286.5089 44 30780 0 5823.8372 -273711.38 0 -273711.38 498345.51 8150.8953 3899.3678 5421.2486 17.260914 17.105717 3222.6933 45 30780 0 5756.1289 -273711.82 0 -273711.82 498345.51 8021.5194 3890.8658 5356.0015 16.829452 13.145663 3140.1238 46 30780 0 5683.8196 -273712.26 0 -273712.26 498345.51 7893.3317 3866.7159 5291.4112 19.00204 10.285288 3059.2655 47 30780 0 5645.1564 -273712.73 0 -273712.73 498345.51 7822.3956 3853.117 5259.9565 19.546153 6.7253682 3016.0362 48 30780 0 5620.3762 -273713 0 -273713 498345.51 7783.0485 3839.3088 5238.7712 18.767058 5.7657339 2992.1861 49 30780 0 5606.0944 -273713.22 0 -273713.22 498345.51 7760.0494 3835.0211 5223.2127 18.272746 7.7473653 2977.2087 50 30780 0 5612.7813 -273713.37 0 -273713.37 498345.51 7767.725 3843.8935 5226.7253 17.877164 10.326327 2981.5477 51 30780 0 5646.2227 -273713.58 0 -273713.58 498345.51 7822.8155 3861.7829 5254.0697 17.439772 15.39092 3015.9495 52 30780 0 5648.1259 -273713.77 0 -273713.77 498345.51 7839.8083 3846.9636 5257.6057 16.947973 16.183202 3030.8448 53 30780 0 5643.9886 -273713.97 0 -273713.97 498345.51 7840.9303 3832.7893 5258.2462 16.182162 15.050891 3037.5799 54 30780 0 5644.8337 -273714.14 0 -273714.14 498345.51 7840.9574 3830.9665 5262.5773 15.970535 12.726044 3042.5894 55 30780 0 5663.6894 -273714.42 0 -273714.42 498345.51 7865.5067 3837.2817 5288.2799 17.812248 6.9313717 3070.3085 56 30780 0 5688.1488 -273714.61 0 -273714.61 498345.51 7916.6882 3822.6373 5325.1208 22.004072 -0.8595228 3113.5836 57 30780 0 5658.1645 -273714.95 0 -273714.95 498345.51 7898.0407 3771.1584 5305.2942 22.45064 -0.6001708 3110.1121 58 30780 0 5633.1826 -273715.36 0 -273715.36 498345.51 7864.3001 3753.2017 5282.0458 20.535639 3.613175 3091.6024 59 30780 0 5646.5219 -273715.73 0 -273715.73 498345.51 7876.8565 3774.7782 5287.9308 17.6244 12.163552 3094.6576 60 30780 0 5636.6935 -273715.83 0 -273715.83 498345.51 7867.5568 3763.0761 5279.4475 16.960078 12.705919 3092.1167 61 30780 0 5620.6865 -273715.95 0 -273715.95 498345.51 7843.3884 3753.6651 5265.0059 15.005226 13.567195 3078.6844 62 30780 0 5613.8286 -273716.03 0 -273716.03 498345.51 7825.5807 3760.0487 5255.8566 15.270736 13.993622 3064.9313 63 30780 0 5603.3391 -273716.2 0 -273716.2 498345.51 7793.1442 3779.4487 5237.4245 17.598533 8.290169 3038.2678 64 30780 0 5578.7703 -273716.39 0 -273716.39 498345.51 7755.0891 3769.0212 5212.2005 19.25152 5.6425648 3012.0828 65 30780 0 5555.2421 -273716.56 0 -273716.56 498345.51 7720.582 3754.0105 5191.1337 19.642214 6.9060022 2989.6663 66 30780 0 5548.2155 -273716.76 0 -273716.76 498345.51 7697.9131 3765.244 5181.4894 16.408448 10.63347 2969.7597 67 30780 0 5528.9236 -273716.91 0 -273716.91 498345.51 7676.4476 3742.8349 5167.4884 13.555851 14.661822 2960.2923 68 30780 0 5502.8222 -273717.16 0 -273717.16 498345.51 7646.3874 3714.6084 5147.4709 12.524967 17.76495 2946.36 69 30780 0 5490.5651 -273717.38 0 -273717.38 498345.51 7624.0573 3711.4783 5136.1598 14.228879 13.51741 2932.6941 70 30780 0 5489.7652 -273717.58 0 -273717.58 498345.51 7608.6828 3727.1343 5133.4784 16.631944 10.25241 2920.7932 71 30780 0 5490.1397 -273717.74 0 -273717.74 498345.51 7606.4363 3731.7954 5132.1875 16.360232 8.4536876 2919.1541 72 30780 0 5508.0977 -273718 0 -273718 498345.51 7638.9614 3743.064 5142.2678 16.002075 2.6749176 2938.6325 73 30780 0 5508.5854 -273718.52 0 -273718.52 498345.51 7649.3551 3733.6451 5142.7559 20.799518 -4.356217 2949.4765 74 30780 0 5475.5604 -273719.33 0 -273719.33 498345.51 7628.1078 3669.7004 5128.873 18.611158 -1.961949 2952.4438 75 30780 0 5459.4914 -273719.75 0 -273719.75 498345.51 7605.4419 3654.2031 5118.8293 18.284982 1.8109757 2942.7597 76 30780 0 5449.6282 -273720.02 0 -273720.02 498345.51 7585.9759 3653.2456 5109.6633 14.551868 8.4952134 2931.0729 77 30780 0 5453.2686 -273720.25 0 -273720.25 498345.51 7589.8275 3659.8009 5110.1773 5.3832254 27.230982 2931.8382 78 30780 0 5456.7172 -273720.44 0 -273720.44 498345.51 7608.0049 3648.0959 5114.0506 1.7107661 33.152917 2944.2538 79 30780 0 5407.8853 -273720.8 0 -273720.8 498345.51 7555.8819 3589.3446 5078.4295 12.897553 18.354568 2922.2136 80 30780 0 5385.7061 -273721.21 0 -273721.21 498345.51 7516.5979 3580.6335 5059.8869 17.810032 11.279959 2901.7338 81 30780 0 5367.4766 -273721.5 0 -273721.5 498345.51 7486.3589 3572.0183 5044.0525 18.714622 4.9074758 2884.3003 82 30780 0 5366.8122 -273721.68 0 -273721.68 498345.51 7476.0107 3583.6586 5040.7674 18.242101 1.8116685 2874.2884 83 30780 0 5376.8674 -273721.82 0 -273721.82 498345.51 7474.1512 3613.1251 5043.326 14.843239 1.4404504 2865.7783 84 30780 0 5365.129 -273721.94 0 -273721.94 498345.51 7468.661 3593.5223 5033.2038 14.736556 3.4581458 2865.0264 85 30780 0 5352.4529 -273722 0 -273722 498345.51 7458.3889 3574.6862 5024.2836 14.242782 6.6919647 2862.3116 86 30780 0 5350.9018 -273722.06 0 -273722.06 498345.51 7455.6415 3573.152 5023.9119 12.603084 12.104249 2861.9858 87 30780 0 5350.0741 -273722.16 0 -273722.16 498345.51 7460.7122 3564.3769 5025.1331 12.507463 19.227301 2866.8133 88 30780 0 5354.1175 -273722.29 0 -273722.29 498345.51 7465.4428 3569.2406 5027.6692 12.445875 21.371899 2867.4721 89 30780 0 5348.4164 -273722.44 0 -273722.44 498345.51 7461.2283 3561.6625 5022.3583 17.319671 8.883556 2865.271 90 30780 0 5355.0428 -273722.61 0 -273722.61 498345.51 7471.7504 3568.1731 5025.205 19.464469 -1.2719903 2870.2084 91 30780 0 5338.7933 -273722.82 0 -273722.82 498345.51 7452.9034 3549.8251 5013.6513 14.72352 1.1351994 2862.343 92 30780 0 5334.1035 -273722.92 0 -273722.92 498345.51 7445.7172 3544.8432 5011.75 13.286998 4.782395 2859.909 93 30780 0 5332.7423 -273723 0 -273723 498345.51 7441.9798 3544.9272 5011.3198 12.835929 9.2884594 2858.0309 94 30780 0 5329.6192 -273723.11 0 -273723.11 498345.51 7441.2059 3541.3078 5006.3438 15.178307 13.177052 2856.7933 95 30780 0 5335.6434 -273723.19 0 -273723.19 498345.51 7450.155 3547.8147 5008.9604 16.65014 16.215834 2859.7548 96 30780 0 5323.0108 -273723.34 0 -273723.34 498345.51 7435.6832 3533.8435 4999.5056 14.960341 19.134524 2852.298 97 30780 0 5317.3819 -273723.43 0 -273723.43 498345.51 7432.0805 3522.7286 4997.3368 10.382358 18.294237 2853.3884 98 30780 0 5315.5575 -273723.56 0 -273723.56 498345.51 7426.8922 3523.702 4996.0785 9.2641376 8.9358725 2851.3514 99 30780 0 5312.0272 -273723.65 0 -273723.65 498345.51 7423.8322 3518.4653 4993.7841 11.5948 2.7796959 2850.9465 100 30780 0 5307.4333 -273723.73 0 -273723.73 498345.51 7418.687 3513.1738 4990.4391 13.584193 2.4570512 2848.6107 101 30780 0 5305.5288 -273723.8 0 -273723.8 498345.51 7417.8927 3509.9109 4988.7827 15.579683 6.7803718 2848.2852 102 30780 0 5306.3115 -273723.87 0 -273723.87 498345.51 7418.3731 3512.1847 4988.3768 15.556152 12.33761 2847.5435 103 30780 0 5311.9556 -273723.99 0 -273723.99 498345.51 7425.581 3518.3688 4991.9172 14.186751 21.591044 2850.7485 104 30780 0 5306.9621 -273724.18 0 -273724.18 498345.51 7424.424 3508.1599 4988.3025 11.759398 23.827577 2851.3209 105 30780 0 5295.0802 -273724.41 0 -273724.41 498345.51 7414.2101 3490.2802 4980.7504 10.831897 17.053922 2846.9625 106 30780 0 5295.1134 -273724.64 0 -273724.64 498345.51 7417.8116 3488.5068 4979.0217 12.556812 5.3941663 2849.5125 107 30780 0 5295.6187 -273724.84 0 -273724.84 498345.51 7422.1453 3485.0121 4979.6987 12.515483 -5.1384557 2853.0156 108 30780 0 5325.5717 -273725.41 0 -273725.41 498345.51 7464.8687 3505.2695 5006.5768 18.465812 -35.606631 2880.1387 109 30780 0 5318.1336 -273726.74 0 -273726.74 498345.51 7513.6209 3440.8891 4999.8908 33.568347 -44.743545 2908.7909 110 30780 0 5245.554 -273728.24 0 -273728.24 498345.51 7485.3993 3288.8498 4962.4129 22.501732 -18.927276 2922.6357 111 30780 0 5181.5086 -273729.33 0 -273729.33 498345.51 7400.3983 3237.2027 4906.9248 17.150745 0.034649161 2887.9093 112 30780 0 5206.3145 -273730.11 0 -273730.11 498345.51 7392.9457 3320.2888 4905.7092 9.6523691 15.920085 2863.5631 113 30780 0 5128.8016 -273730.64 0 -273730.64 498345.51 7341.8853 3190.9826 4853.5369 7.4527916 14.802659 2854.2329 114 30780 0 5110.8256 -273730.83 0 -273730.83 498345.51 7315.1332 3178.39 4838.9536 8.8653625 12.191937 2839.5074 115 30780 0 5117.7252 -273730.95 0 -273730.95 498345.51 7298.861 3216.7594 4837.5551 10.732585 8.0737694 2821.7151 116 30780 0 5123.3697 -273731.03 0 -273731.03 498345.51 7291.6108 3241.4211 4837.0773 12.603001 5.6302406 2811.5312 117 30780 0 5109.4423 -273731.07 0 -273731.07 498345.51 7284.1949 3216.7584 4827.3737 11.311044 7.009326 2810.3071 118 30780 0 5098.0002 -273731.12 0 -273731.12 498345.51 7273.2385 3202.6484 4818.1136 10.251776 8.0909712 2805.4234 119 30780 0 5096.8752 -273731.15 0 -273731.15 498345.51 7262.2649 3213.985 4814.3758 10.411681 7.6544238 2796.1542 120 30780 0 5100.2085 -273731.18 0 -273731.18 498345.51 7251.8824 3235.8726 4812.8706 10.979357 6.8741287 2784.5365 121 30780 0 5096.8572 -273731.2 0 -273731.2 498345.51 7241.8469 3242.2818 4806.4429 11.677688 6.9681433 2774.0103 122 30780 0 5091.6162 -273731.21 0 -273731.21 498345.51 7236.7374 3236.7013 4801.41 11.705381 7.3011279 2770.4736 123 30780 0 5088.962 -273731.22 0 -273731.22 498345.51 7235.4415 3230.9507 4800.4938 11.115636 7.7319799 2771.1759 124 30780 0 5087.7944 -273731.24 0 -273731.24 498345.51 7235.9261 3226.2033 4801.2539 10.802112 8.1064674 2773.0776 125 30780 0 5086.1476 -273731.26 0 -273731.26 498345.51 7239.9868 3215.5187 4802.9373 10.54137 7.3939749 2778.5388 126 30780 0 5086.2051 -273731.28 0 -273731.28 498345.51 7245.3953 3208.1733 4805.0466 10.890649 6.6305772 2783.7022 127 30780 0 5085.6787 -273731.3 0 -273731.3 498345.51 7243.2344 3209.8272 4803.9746 10.974983 6.7902187 2781.8303 128 30780 0 5086.4839 -273731.32 0 -273731.32 498345.51 7240.5417 3216.2811 4802.6289 11.024118 6.9263035 2778.3338 129 30780 0 5087.3485 -273731.33 0 -273731.33 498345.51 7240.249 3218.9833 4802.8132 11.231449 7.3691822 2777.7349 130 30780 0 5089.6664 -273731.35 0 -273731.35 498345.51 7240.3119 3225.3916 4803.2956 11.562247 8.2500304 2776.2231 131 30780 0 5091.29 -273731.36 0 -273731.36 498345.51 7241.0812 3229.674 4803.1149 11.677763 8.8102165 2775.2346 132 30780 0 5088.3861 -273731.38 0 -273731.38 498345.51 7238.4371 3226.0686 4800.6526 11.193966 8.5236401 2773.9941 133 30780 0 5086.8566 -273731.39 0 -273731.39 498345.51 7237.2131 3223.6872 4799.6696 10.749372 8.1982685 2773.3607 134 30780 0 5086.2403 -273731.39 0 -273731.39 498345.51 7237.2713 3221.4713 4799.9784 11.016122 7.7782965 2774.0946 135 30780 0 5084.6861 -273731.4 0 -273731.4 498345.51 7237.512 3216.5041 4800.0424 11.407268 6.9724302 2775.8082 136 30780 0 5081.3159 -273731.43 0 -273731.43 498345.51 7237.2024 3208.048 4798.6974 11.44911 6.8543721 2777.364 137 30780 0 5078.9299 -273731.47 0 -273731.47 498345.51 7239.0246 3199.3184 4798.4467 10.616356 7.3567572 2779.7022 138 30780 0 5080.096 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5.0148348 2735.9692 528 30780 0 4985.3433 -273734.08 0 -273734.08 498345.51 7186.3154 3065.7433 4703.9713 7.5689683 5.0199248 2735.9713 529 30780 0 4985.3362 -273734.08 0 -273734.08 498345.51 7186.3095 3065.7327 4703.9665 7.5526586 5.0356622 2735.9712 530 30780 0 4985.3335 -273734.08 0 -273734.08 498345.51 7186.3053 3065.7304 4703.9649 7.543495 5.0422239 2735.9687 531 30780 0 4985.3362 -273734.08 0 -273734.08 498345.51 7186.3068 3065.7359 4703.9658 7.5454741 5.0331969 2735.9661 532 30780 0 4985.3366 -273734.08 0 -273734.08 498345.51 7186.308 3065.7415 4703.9602 7.5529962 5.0104173 2735.9611 533 30780 0 4985.3329 -273734.08 0 -273734.08 498345.51 7186.3029 3065.7386 4703.9571 7.5518666 5.0092716 2735.9578 534 30780 0 4985.327 -273734.08 0 -273734.08 498345.51 7186.2947 3065.7317 4703.9547 7.5459541 5.0144805 2735.9543 535 30780 0 4985.3203 -273734.08 0 -273734.08 498345.51 7186.2828 3065.7253 4703.9528 7.5325161 5.024662 2735.9478 536 30780 0 4985.3133 -273734.08 0 -273734.08 498345.51 7186.2654 3065.7277 4703.9469 7.5103863 5.0384185 2735.9332 537 30780 0 4985.3136 -273734.08 0 -273734.08 498345.51 7186.2479 3065.755 4703.9378 7.4945679 5.0364929 2735.9065 538 30780 0 4985.317 -273734.08 0 -273734.08 498345.51 7186.2327 3065.7935 4703.9249 7.4879744 5.0078787 2735.8731 539 30780 0 4985.3137 -273734.08 0 -273734.08 498345.51 7186.2155 3065.8279 4703.8978 7.4848742 4.9366597 2735.8275 540 30780 0 4985.3061 -273734.08 0 -273734.08 498345.51 7186.1982 3065.8384 4703.8815 7.472221 4.8739544 2735.7904 541 30780 0 4985.2928 -273734.08 0 -273734.08 498345.51 7186.1844 3065.813 4703.8808 7.4492581 4.8869006 2735.7884 542 30780 0 4985.2746 -273734.08 0 -273734.08 498345.51 7186.1734 3065.7738 4703.8765 7.420065 4.9146 2735.7953 543 30780 0 4985.2759 -273734.08 0 -273734.08 498345.51 7186.18 3065.7685 4703.8793 7.4103277 4.9234776 2735.8022 544 30780 0 4985.2828 -273734.08 0 -273734.08 498345.51 7186.1952 3065.7715 4703.8818 7.4046822 4.9283784 2735.8116 545 30780 0 4985.2852 -273734.08 0 -273734.08 498345.51 7186.2035 3065.7685 4703.8836 7.4023311 4.9294472 2735.8188 546 30780 0 4985.2855 -273734.08 0 -273734.08 498345.51 7186.218 3065.7531 4703.8853 7.4007478 4.9279559 2735.8347 547 30780 0 4985.2868 -273734.08 0 -273734.08 498345.51 7186.2279 3065.7444 4703.8882 7.4001916 4.9245145 2735.8444 548 30780 0 4985.2856 -273734.08 0 -273734.08 498345.51 7186.2401 3065.7299 4703.8868 7.3990591 4.9184714 2735.8571 549 30780 0 4985.2856 -273734.08 0 -273734.08 498345.51 7186.2401 3065.7299 4703.8868 7.3990591 4.9184714 2735.8571 Loop time of 138.38 on 2 procs for 549 steps with 30780 atoms 99.0% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -273645.604506856 -273734.082499004 -273734.082499004 Force two-norm initial, final = 35.595282 0.008939111 Force max component initial, final = 3.1596872 0.0011146431 Final line search alpha, max atom move = 0.00024414062 2.7212967e-07 Iterations, force evaluations = 549 3619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.48 | 133.21 | 135.93 | 23.6 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6395 | 4.3577 | 7.0759 | 130.2 | 3.15 Output | 0.092498 | 0.097537 | 0.10258 | 1.6 | 0.07 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7183 | | | 0.52 Nlocal: 15390 ave 15813 max 14967 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 16632.5 ave 17063 max 16202 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: 1.72337e+06 ave 1.77051e+06 max 1.67623e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 3446742 Ave neighs/atom = 111.97992 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 29 44 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 549 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.77 | 15.77 | 15.77 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 549 30780 0 4985.2856 -273734.08 0 -273734.08 498345.51 7186.2401 3065.7299 4703.8868 7.3990591 4.9184714 2735.8571 550 30780 0 4550.2017 -273734.61 0 -273734.61 498418.51 6640.2037 2730.25 4280.1515 7.4286921 2.8414473 2158.0482 551 30780 0 4053.6139 -273735.08 0 -273735.08 498502.99 6022.5645 2342.0685 3796.2085 7.4228794 1.3223818 1581.9092 552 30780 0 3469.8928 -273735.5 0 -273735.5 498603.64 5302.1467 1880.6431 3226.8886 7.3752059 0.37757287 1017.9921 553 30780 0 2909.3611 -273735.8 0 -273735.8 498701.53 4613.3842 1434.9648 2679.7343 7.2950876 0.069791262 604.40518 554 30780 0 2374.2961 -273736.01 0 -273736.01 498795.86 3954.3886 1011.0651 2157.4345 7.1951469 0.0025216887 319.06161 555 30780 0 1868.4848 -273736.17 0 -273736.17 498885.69 3324.7909 616.33273 1664.3309 7.0790583 -0.0017882696 138.55091 556 30780 0 1397.5459 -273736.29 0 -273736.29 498969.77 2725.8688 260.05336 1206.7154 6.944778 0.00037315645 38.672221 557 30780 0 969.48306 -273736.38 0 -273736.38 499046.49 2160.8265 -45.762114 793.38478 6.7862825 0.0014952051 -4.8313361 558 30780 0 595.68242 -273736.45 0 -273736.45 499113.62 1635.4874 -285.11628 436.67609 6.5929223 0.0027967654 -14.974032 559 30780 0 292.34108 -273736.5 0 -273736.5 499168.11 1159.3107 -436.27397 153.98647 6.346584 0.0034033184 -11.427928 560 30780 0 81.814891 -273736.53 0 -273736.53 499205.81 746.48994 -470.34249 -30.70278 6.0138474 0.0041331031 -7.0925121 561 30780 0 -10.800636 -273736.56 0 -273736.56 499222.15 413.84076 -356.23345 -90.009215 5.5252945 0.0022176763 -4.3447972 562 30780 0 9.0346079 -273736.58 0 -273736.58 499218.14 157.75945 -103.95942 -26.696205 4.7134465 0.015037598 -0.37200475 563 30780 0 -15.505166 -273736.58 0 -273736.58 499222.37 5.8746659 -28.487876 -23.902289 3.8068158 -0.15335495 -6.1366243 564 30780 0 -1.1894375 -273736.58 0 -273736.58 499219.83 14.835742 -11.007431 -7.3966235 3.5264762 0.56765364 7.2583227 565 30780 0 8.2732722 -273736.58 0 -273736.58 499218.07 15.180105 4.2495642 5.3901478 3.2100787 -1.6489962 -1.1053859 566 30780 0 5.341154 -273736.58 0 -273736.58 499218.6 8.9606311 3.3433241 3.7195068 2.8154871 3.0038485 -1.4383385 567 30780 0 0.98670379 -273736.58 0 -273736.58 499219.39 1.8904531 0.62078338 0.44887493 2.6857042 -0.47392744 -0.19006006 568 30780 0 -0.37354721 -273736.58 0 -273736.58 499219.63 -0.046171393 -0.44158629 -0.63288395 2.4436376 0.98277006 0.32377065 569 30780 0 -2.7654916 -273736.58 0 -273736.58 499220.07 -3.750416 -2.174879 -2.3711797 1.9523421 -0.9670642 0.58927994 570 30780 0 -4.531773 -273736.58 0 -273736.58 499220.38 -8.1505315 -2.637469 -2.8073184 0.42981661 1.1723337 -0.64101497 571 30780 0 -1.0626684 -273736.58 0 -273736.58 499219.75 -7.8851502 2.2846028 2.4125424 -2.2926114 -3.7279669 -0.50176759 572 30780 0 2.8919311 -273736.58 0 -273736.58 499219.03 -6.3463382 7.2852709 7.7368606 -5.2609792 -1.6334929 0.14793343 573 30780 0 1.8826261 -273736.58 0 -273736.58 499219.22 -6.3177166 5.7782401 6.1873546 -5.2276339 1.2870219 0.068770489 574 30780 0 -2.3257123 -273736.58 0 -273736.58 499219.98 -5.1793896 -0.99908373 -0.79866344 -4.3018449 -3.5343931 -0.11032886 575 30780 0 -3.6523764 -273736.58 0 -273736.58 499220.23 -3.981905 -3.5392077 -3.4360164 -3.9679767 -1.7657877 -0.11365473 576 30780 0 -2.4673151 -273736.58 0 -273736.58 499220.01 -2.7508725 -2.3757635 -2.2753092 -3.9758222 1.1559032 -0.0081770503 577 30780 0 3.4090228 -273736.58 0 -273736.58 499218.95 3.3650709 3.3975983 3.4643993 -3.3686636 0.66811385 0.30790317 578 30780 0 3.0159612 -273736.58 0 -273736.58 499219.02 3.0164013 3.0097412 3.0217411 -2.9196536 -1.8117148 -0.12341594 579 30780 0 -1.6911518 -273736.58 0 -273736.58 499219.87 -1.53603 -1.6815278 -1.8558976 -1.5498911 0.3954201 -1.2570143 580 30780 0 -1.891928 -273736.58 0 -273736.58 499219.91 -1.509115 -2.0517969 -2.1148722 -0.78663353 -0.7305583 1.3935338 581 30780 0 1.9464641 -273736.58 0 -273736.58 499219.23 2.3363797 1.706525 1.7964875 1.927087 4.4163946 2.9157215 582 30780 0 8.7850459 -273736.58 0 -273736.58 499217.99 8.9230504 8.5869883 8.8450989 7.7005547 4.8708727 2.8440013 583 30780 0 8.1432655 -273736.58 0 -273736.58 499218.1 8.1471103 8.0362338 8.2464525 8.5806032 0.42271387 1.5562963 584 30780 0 1.6936449 -273736.58 0 -273736.58 499219.26 1.4708457 1.7990241 1.811065 8.1425286 -1.2572397 -1.4982321 585 30780 0 -0.26318198 -273736.58 0 -273736.58 499219.61 -0.39384863 -0.21480817 -0.18088913 7.6915479 1.277795 -0.47144581 586 30780 0 -2.0769272 -273736.58 0 -273736.58 499219.95 -2.0385541 -2.135513 -2.0567145 7.0203809 -0.21639525 1.2976602 587 30780 0 -0.90550085 -273736.58 0 -273736.58 499219.72 -1.0378243 -0.74497703 -0.93370119 4.1396579 -0.61180316 -2.8467279 588 30780 0 1.2145365 -273736.58 0 -273736.58 499219.35 1.4510257 1.1332404 1.0593434 1.1438823 2.2656234 0.62272321 589 30780 0 1.8708019 -273736.58 0 -273736.58 499219.24 2.2323222 1.7049218 1.6751618 -0.22736114 0.10152096 1.8514688 590 30780 0 1.0075718 -273736.58 0 -273736.58 499219.38 1.1783775 0.97777079 0.86656703 -0.5601142 -0.72590768 -0.22369851 591 30780 0 0.31919654 -273736.58 0 -273736.58 499219.51 0.42747648 0.31910255 0.2110106 -0.69111119 0.73914481 -0.54529611 592 30780 0 -5.0184088 -273736.58 0 -273736.58 499220.48 -5.1664703 -5.0291672 -4.859589 -1.0099707 -0.70898213 1.2148121 593 30780 0 -12.406337 -273736.58 0 -273736.58 499221.81 -14.171453 -11.980334 -11.067223 -2.6651668 5.2072596 -0.76211492 594 30780 0 -25.422671 -273736.58 0 -273736.58 499224.14 -32.886094 -23.576112 -19.805809 -7.9736671 -8.4619058 -6.1195853 595 30780 0 -39.376822 -273736.58 0 -273736.58 499226.67 -65.047715 -33.919883 -19.162869 -31.503844 2.2207669 -4.4319255 596 30780 0 8.8655123 -273736.58 0 -273736.58 499218.02 -15.25925 13.149176 28.706611 -42.747266 -7.4047067 13.541974 597 30780 0 22.319746 -273736.58 0 -273736.58 499215.56 1.6273622 26.406087 38.925788 -46.078894 8.1959385 3.6593439 598 30780 0 19.346624 -273736.58 0 -273736.58 499216.05 6.5144599 22.724928 28.800483 -45.844961 -6.9767951 -12.766915 599 30780 0 -16.819593 -273736.58 0 -273736.58 499222.67 -1.8568266 -19.198768 -29.403185 -41.95554 13.584309 -2.0288439 600 30780 0 -23.953974 -273736.58 0 -273736.58 499223.99 -1.0481579 -28.138195 -42.675569 -39.071187 0.38662529 2.9452197 601 30780 0 8.8406447 -273736.58 0 -273736.58 499218.02 24.069998 6.062931 -3.6109947 -32.946619 -9.9811168 -5.5832924 602 30780 0 16.553437 -273736.58 0 -273736.58 499216.63 27.602781 14.314129 7.7434006 -30.629195 6.4249677 -3.2739831 603 30780 0 14.100422 -273736.58 0 -273736.58 499217.13 8.6386119 13.886633 19.776021 -18.969611 4.1372491 14.599231 604 30780 0 4.6577178 -273736.58 0 -273736.58 499218.78 -8.3007019 6.4814859 15.792369 -12.723694 -8.8546192 2.0936327 605 30780 0 -1.1270971 -273736.58 0 -273736.58 499219.8 -16.159579 1.5261357 11.252152 -10.152338 0.34991546 -5.129386 606 30780 0 -3.8133357 -273736.58 0 -273736.58 499220.32 -14.25472 -2.1271314 4.9418446 -7.4231945 5.065502 3.307825 607 30780 0 -3.7053527 -273736.58 0 -273736.58 499220.31 -11.157587 -2.4718886 2.5134172 -5.7310991 -1.9013907 4.2374851 608 30780 0 -1.404113 -273736.58 0 -273736.58 499219.87 -5.8338484 -0.35809999 1.9796093 -4.5965515 -0.18083992 -1.6442074 609 30780 0 1.5328844 -273736.58 0 -273736.58 499219.36 0.60737735 1.7471442 2.2441316 -3.7466855 1.7333637 1.9068896 610 30780 0 2.4830942 -273736.58 0 -273736.58 499219.19 3.3621508 2.3319148 1.7552169 -3.102857 -0.37012993 2.1181094 611 30780 0 0.85110448 -273736.58 0 -273736.58 499219.47 2.1819002 0.77358519 -0.40217199 -2.6180201 0.052060183 -2.0934971 612 30780 0 -4.0708018 -273736.58 0 -273736.58 499220.35 -1.8761803 -4.3922548 -5.9439703 -1.1885005 0.55904003 -3.275477 613 30780 0 -4.2047382 -273736.58 0 -273736.58 499220.39 -1.6889397 -4.8178241 -6.1074507 -0.42148869 -0.67434716 0.28664107 614 30780 0 0.2232707 -273736.58 0 -273736.58 499219.59 1.9636426 -0.27677298 -1.0170575 -0.219536 2.5348782 0.93129668 615 30780 0 4.3122643 -273736.58 0 -273736.58 499218.85 5.0697657 4.016947 3.8500802 0.13653323 1.0270334 0.7332954 616 30780 0 3.1041447 -273736.58 0 -273736.58 499219.07 3.7545206 2.8669066 2.691007 0.1852828 -0.43532745 0.21767471 617 30780 0 0.40992199 -273736.58 0 -273736.58 499219.55 0.83437192 0.27692329 0.11847076 0.12178069 1.0495248 -0.33738661 618 30780 0 -0.83619443 -273736.58 0 -273736.58 499219.78 -0.53354218 -0.9259552 -1.0490859 0.15597269 -0.14273792 -0.29355818 619 30780 0 0.60290529 -273736.58 0 -273736.58 499219.53 0.31179055 0.55680555 0.94011977 0.038090229 0.76307456 3.9111098 620 30780 0 10.77292 -273736.58 0 -273736.58 499217.7 3.0686426 13.067737 16.182381 -0.53809217 -5.4661728 6.7945745 621 30780 0 17.347483 -273736.58 0 -273736.58 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499230.92 0.020968738 0.10695926 -0.084923906 1.3031985 -0.25787813 0.25909783 1879 30780 0 0.87526051 -273736.67 0 -273736.67 499230.77 0.85992649 0.90346282 0.86239222 1.1015437 0.33693895 -0.24743423 1880 30780 0 1.6552055 -273736.67 0 -273736.67 499230.62 1.6612806 1.4060312 1.8983047 0.4426856 -1.5207737 -0.51974534 1881 30780 0 3.2845335 -273736.67 0 -273736.67 499230.33 3.4413935 1.9606099 4.4515972 -2.438333 -1.909655 -0.47896124 1882 30780 0 2.7028035 -273736.67 0 -273736.67 499230.44 2.882075 1.3303606 3.8959749 -2.8827945 0.46015021 -0.19516516 1883 30780 0 0.33087692 -273736.67 0 -273736.67 499230.87 0.48819625 -0.71861983 1.2230544 -2.9125 0.023450771 0.29309744 1884 30780 0 -0.25488599 -273736.67 0 -273736.67 499230.97 -0.27486602 -0.62478288 0.13499092 -2.54324 -0.19021256 -0.93657066 1885 30780 0 -0.62562743 -273736.67 0 -273736.67 499231.04 -0.66781772 -0.095552346 -1.1135122 -1.8541492 0.80044493 0.46083971 1886 30780 0 -0.56598294 -273736.67 0 -273736.67 499231.03 -0.66380683 0.67414753 -1.7082895 -1.0694084 -0.95143322 0.97538603 1887 30780 0 -0.14303469 -273736.67 0 -273736.67 499230.95 -0.42036025 2.2899243 -2.2986681 0.39517487 -1.4471571 0.56122794 1888 30780 0 0.00071946023 -273736.67 0 -273736.67 499230.92 -0.32000282 2.5063524 -2.1841912 0.6834136 0.66263826 0.047330656 1889 30780 0 0.31386965 -273736.67 0 -273736.67 499230.86 0.032584394 1.8995969 -0.99057237 1.3946589 1.0182151 -1.1860783 1890 30780 0 0.31896584 -273736.67 0 -273736.67 499230.86 0.13506555 1.4601169 -0.63828494 1.5988614 -0.44876188 -0.62749886 1891 30780 0 0.17059067 -273736.67 0 -273736.67 499230.9 0.11856836 0.85927683 -0.46607318 1.5853401 0.11244681 0.44149082 1892 30780 0 -0.88085547 -273736.67 0 -273736.67 499231.09 -0.7533465 -2.0287208 0.1395009 1.2229206 -0.27244426 -0.25261542 1893 30780 0 -0.58850645 -273736.67 0 -273736.67 499231.03 -0.40459962 -2.0618718 0.70095212 1.0122998 0.57953486 -0.039272251 1894 30780 0 1.3625428 -273736.67 0 -273736.67 499230.68 1.6393528 -0.34882191 2.7970975 0.36278304 -1.5457499 0.81758297 1895 30780 0 4.5089312 -273736.67 0 -273736.67 499230.12 4.8478503 2.687128 5.9918152 -1.0783162 -1.7230758 1.4777837 1896 30780 0 4.3342697 -273736.67 0 -273736.67 499230.15 4.553358 2.7903703 5.6590808 -1.9202274 1.6678914 0.3633218 1897 30780 0 -0.31313568 -273736.67 0 -273736.67 499230.97 -0.51303844 -0.65695176 0.23058315 -3.3355373 0.75078414 -3.0151429 1898 30780 0 -1.5966621 -273736.67 0 -273736.67 499231.21 -1.7135583 -1.6689848 -1.4074431 -3.6358901 -1.0114259 -1.253688 1899 30780 0 -1.3498022 -273736.67 0 -273736.67 499231.17 -1.3887872 -1.4209311 -1.2396882 -3.6566458 0.077929825 -0.19148603 1900 30780 0 0.47400578 -273736.67 0 -273736.67 499230.84 0.50344315 0.39345441 0.52511979 -3.2757966 -0.46798119 0.45902561 1901 30780 0 1.0602652 -273736.67 0 -273736.67 499230.74 1.0618026 1.0401661 1.078827 -2.9640382 0.9673152 -0.017603583 1902 30780 0 2.0296299 -273736.67 0 -273736.67 499230.55 1.9330673 2.2251216 1.9307009 -1.5195561 1.0475347 -1.6147014 1903 30780 0 1.6709112 -273736.67 0 -273736.67 499230.62 1.6485709 1.8542258 1.5099368 -0.71916598 -1.1528273 -0.72168635 1904 30780 0 0.50409108 -273736.67 0 -273736.67 499230.84 0.61260389 0.59996309 0.29970625 -0.024971467 -0.30813071 1.0167688 1905 30780 0 -0.080719879 -273736.67 0 -273736.67 499230.94 -0.047761104 0.047511763 -0.2419103 0.11960504 0.73361032 0.1322981 1906 30780 0 -0.3618474 -273736.67 0 -273736.67 499230.99 -0.37535572 -0.22401793 -0.48616855 0.2240295 0.33301881 -0.40089277 1907 30780 0 -0.19719164 -273736.67 0 -273736.67 499230.96 -0.17933016 -0.10344417 -0.30880058 0.24241513 -0.39771333 0.022581205 1908 30780 0 0.46162779 -273736.67 0 -273736.67 499230.85 0.55413531 0.40340933 0.42733874 0.19191198 -0.066909247 1.0927388 1909 30780 0 1.3642569 -273736.67 0 -273736.67 499230.68 1.3531857 1.1595313 1.5800538 0.034288478 1.1953338 0.09859911 1910 30780 0 1.4836547 -273736.67 0 -273736.67 499230.66 1.3899996 1.2084708 1.8524938 0.0022981408 -0.26388752 -0.71858821 1911 30780 0 -1.5208206 -273736.67 0 -273736.67 499231.21 -1.4853986 -1.9357548 -1.1413083 -0.177112 -0.51576959 1.3669101 1912 30780 0 -4.4968048 -273736.67 0 -273736.67 499231.74 -4.5300385 -4.7586532 -4.2017227 -0.548044 2.1730197 0.71958055 1913 30780 0 -9.6898933 -273736.67 0 -273736.67 499232.67 -9.9629905 -9.433041 -9.6736484 -1.2772348 2.3323847 -2.1225997 1914 30780 0 -9.3040903 -273736.67 0 -273736.67 499232.6 -9.5406371 -8.8035943 -9.5680395 -1.6567732 -3.4959291 -1.9363912 1915 30780 0 2.2396149 -273736.67 0 -273736.67 499230.54 2.5999403 2.8745602 1.2443442 -3.2465861 0.58997523 3.987132 1916 30780 0 8.638647 -273736.67 0 -273736.67 499229.36 8.4327012 9.8166332 7.6666066 -4.1177202 -0.09721118 -4.3970992 1917 30780 0 16.785577 -273736.67 0 -273736.67 499227.85 15.872279 18.18646 16.297993 -6.9528975 -1.8096605 -15.788264 1918 30780 0 63.950392 -273736.67 0 -273736.67 499219.6 67.125224 54.931333 69.79462 -54.102212 22.008749 10.741947 1919 30780 0 60.77482 -273736.67 0 -273736.67 499220.28 64.748005 48.29105 69.285406 -75.968457 -15.001314 12.999769 1920 30780 0 1.4434598 -273736.67 0 -273736.67 499230.99 2.9597811 -9.5441173 10.914716 -99.949118 8.9031359 -13.737141 1921 30780 0 -14.623546 -273736.67 0 -273736.67 499233.95 -13.001662 -24.336991 -6.5319831 -102.35849 -4.9129802 -6.0805572 1922 30780 0 -2.4957814 -273736.67 0 -273736.67 499231.93 0.23099182 -6.0849445 -1.6333916 -91.958053 28.730356 30.781946 1923 30780 0 18.755849 -273736.67 0 -273736.67 499228.23 20.5399 28.211145 7.5165022 -68.371599 16.180244 58.118004 1924 30780 0 16.234189 -273736.67 0 -273736.67 499228.46 12.569219 33.029329 3.1040191 -55.188976 -29.868058 -1.8084789 1925 30780 0 10.977297 -273736.67 0 -273736.67 499229.33 5.4860939 29.194655 -1.7488574 -50.142305 -8.5834008 -25.07799 1926 30780 0 7.643067 -273736.67 0 -273736.67 499230 3.8225611 23.054646 -3.9480058 -49.094911 6.3835998 -8.0928786 1927 30780 0 4.8065205 -273736.67 0 -273736.67 499230.55 2.0506295 17.721163 -5.3522312 -47.315195 -3.9133767 0.41668684 1928 30780 0 -4.1225313 -273736.67 0 -273736.67 499232.2 -4.6839756 0.74237992 -8.4259982 -41.976688 9.0943118 8.5101894 1929 30780 0 -15.616526 -273736.67 0 -273736.67 499234.28 -13.558966 -24.048178 -9.2424348 -29.897137 -5.1976848 5.8418882 1930 30780 0 -12.550891 -273736.67 0 -273736.67 499233.7 -10.232862 -24.53464 -2.8851707 -24.372465 2.3800349 -2.3837822 1931 30780 0 3.6928199 -273736.67 0 -273736.67 499230.77 5.7954341 -6.3594574 11.642483 -18.276816 -6.449825 -1.1319396 1932 30780 0 9.4879365 -273736.67 0 -273736.67 499229.72 11.324395 1.3085738 15.83084 -15.610468 0.084696289 0.22244538 1933 30780 0 -2.4970337 -273736.67 0 -273736.67 499231.88 -1.8440335 -5.5556249 -0.091442634 -12.782652 1.9994105 -0.35870518 1934 30780 0 -2.6346256 -273736.67 0 -273736.67 499231.91 -2.173239 -4.7121233 -1.0185145 -11.906861 -2.36581 -0.029120448 1935 30780 0 1.5202854 -273736.67 0 -273736.67 499231.16 0.62318849 6.3733414 -2.4356738 -6.0362728 -4.7091366 2.0108389 1936 30780 0 2.0743216 -273736.67 0 -273736.67 499231.05 0.85658726 8.1753038 -2.8089264 -4.779853 0.76343322 1.2596743 1937 30780 0 0.074453753 -273736.67 0 -273736.67 499231.4 -1.1484815 4.9014393 -3.5295966 -3.3171844 0.32458396 -2.7142192 1938 30780 0 -1.5395704 -273736.67 0 -273736.67 499231.71 -1.9665969 0.33461923 -2.9867337 -1.8030048 -1.5908552 0.13639306 1939 30780 0 -1.4200507 -273736.67 0 -273736.67 499231.69 -1.6299155 -0.39770732 -2.2325293 -1.5143697 0.50820513 0.67626395 1940 30780 0 0.59199961 -273736.67 0 -273736.67 499231.32 0.68692523 -0.100455 1.1895286 -0.78819764 0.43592954 -0.59928958 1941 30780 0 0.66768341 -273736.67 0 -273736.67 499231.31 0.80985386 -0.1658413 1.3590377 -0.67856509 -0.11397029 -0.38073213 1942 30780 0 -0.00081137064 -273736.67 0 -273736.67 499231.43 0.16652145 -0.6208428 0.45188724 -0.61240833 0.33355821 0.66374764 1943 30780 0 -1.3829638 -273736.67 0 -273736.67 499231.68 -1.3675886 -1.2076724 -1.5736305 -0.35230765 -0.84984152 0.76904286 1944 30780 0 -2.4153473 -273736.67 0 -273736.67 499231.86 -2.6549464 -1.2254883 -3.3656073 -0.091668259 -0.068729158 -0.070060159 1945 30780 0 0.75277222 -273736.67 0 -273736.67 499231.29 0.51758709 1.9138688 -0.17313918 0.068510857 0.9936202 -0.27523919 1946 30780 0 1.2992287 -273736.67 0 -273736.67 499231.19 1.0882626 2.3717341 0.43768925 0.13579969 0.26128863 -0.1916144 1947 30780 0 0.42125995 -273736.67 0 -273736.67 499231.35 0.27693337 1.2277331 -0.24088662 0.1607155 -0.64913911 0.1244043 1948 30780 0 -1.1661287 -273736.67 0 -273736.67 499231.64 -1.193436 -0.93293502 -1.3720152 0.1076842 0.34532027 0.37637485 1949 30780 0 -2.1186724 -273736.67 0 -273736.67 499231.81 -2.0401189 -2.6452766 -1.6706217 0.089941417 -0.022126903 -0.13745847 1950 30780 0 2.0707806 -273736.67 0 -273736.67 499231.06 2.3682192 0.53363495 3.3104876 0.026329972 -0.40062574 -0.10465924 1951 30780 0 2.7446523 -273736.67 0 -273736.67 499230.94 3.0867454 1.069134 4.0780774 -0.069704188 1.0628145 0.089904443 1952 30780 0 -0.95662685 -273736.67 0 -273736.67 499231.61 -0.71637872 -1.7119967 -0.44150513 -0.34123807 -4.7693199 1.138107 1953 30780 0 -15.977882 -273736.67 0 -273736.67 499234.33 -16.520582 -12.193064 -19.220002 -2.5835422 0.96583982 2.1569768 1954 30780 0 -13.122216 -273736.67 0 -273736.67 499233.77 -16.360275 1.3913379 -24.397712 -8.4574733 3.3846851 -10.482806 1955 30780 0 -1.7433769 -273736.67 0 -273736.67 499231.76 -4.4717856 14.362724 -15.121069 -10.972002 -7.5201107 0.6568464 1956 30780 0 6.1899171 -273736.67 0 -273736.67 499230.36 4.1709567 20.787519 -6.3887242 -12.791989 3.1577432 6.9974973 1957 30780 0 21.397284 -273736.68 0 -273736.68 499227.59 20.986408 21.604349 21.601096 -16.263579 7.7876376 -6.2753992 1958 30780 0 18.170391 -273736.68 0 -273736.68 499228.2 19.153763 10.473522 24.883887 -16.699657 -10.865142 -5.2032917 1959 30780 0 -14.158591 -273736.68 0 -273736.68 499234.17 -7.7788609 -47.298625 12.601712 -19.058256 -11.705246 13.120774 1960 30780 0 -22.049714 -273736.68 0 -273736.68 499235.6 -15.171147 -60.37502 9.397024 -20.291818 11.697537 7.8031041 1961 30780 0 -19.519392 -273736.68 0 -273736.68 499235.04 -15.094118 -56.17975 12.715692 -19.680376 8.5319421 -25.754981 1962 30780 0 0.90087183 -273736.68 0 -273736.68 499231.47 5.335731 -26.207668 23.574552 -16.526198 -32.187152 -3.8951451 1963 30780 0 35.528068 -273736.68 0 -273736.68 499225.42 39.480127 29.787962 37.316115 -13.644783 -9.7226882 38.812228 1964 30780 0 34.614282 -273736.68 0 -273736.68 499225.53 35.852112 38.169587 29.821145 -12.944221 13.623128 21.826113 1965 30780 0 24.793315 -273736.68 0 -273736.68 499227.24 24.499031 30.226194 19.654722 -11.923435 -1.742939 4.7336446 1966 30780 0 3.3533139 -273736.68 0 -273736.68 499231.07 2.3797391 7.8130964 -0.13289382 -11.434615 5.8582269 -5.4040947 1967 30780 0 -1.3328142 -273736.68 0 -273736.68 499231.92 -2.1969855 2.4991165 -4.3005736 -10.968634 1.3896497 -4.7244413 1968 30780 0 -0.7488168 -273736.68 0 -273736.68 499231.83 -1.215582 2.3647756 -3.395644 -10.580174 -1.2273125 -0.46226091 1969 30780 0 -0.34061763 -273736.68 0 -273736.68 499231.77 -0.64390613 2.1965617 -2.5745085 -10.290599 0.8456726 0.70775583 1970 30780 0 1.6319221 -273736.68 0 -273736.68 499231.41 1.8168904 0.54965452 2.5292215 -7.2612463 -3.0158124 0.29096062 1971 30780 0 2.5753071 -273736.68 0 -273736.68 499231.24 3.1402157 -1.5684389 6.1541447 -4.5190264 1.3561098 -0.46580145 1972 30780 0 1.6432712 -273736.68 0 -273736.68 499231.41 2.4607125 -4.3383339 6.8074352 -1.5942738 0.49046514 -0.40924409 1973 30780 0 0.092579678 -273736.68 0 -273736.68 499231.69 0.68996222 -3.9622291 3.5500059 -1.3992025 -1.8966172 0.47058645 1974 30780 0 -1.1320798 -273736.68 0 -273736.68 499231.91 -0.83030663 -3.0759444 0.51001166 -1.3572969 0.64867832 0.60041362 1975 30780 0 -0.96423147 -273736.68 0 -273736.68 499231.88 -1.0660552 -0.67099223 -1.155647 -1.1203799 -0.69419135 -0.71616266 1976 30780 0 -0.75744775 -273736.68 0 -273736.68 499231.84 -0.92685815 0.022743362 -1.3682285 -1.0720973 -0.41399739 -0.72707363 1977 30780 0 -0.51956756 -273736.68 0 -273736.68 499231.8 -0.63467024 0.15036437 -1.0743968 -1.0704742 0.21610965 -0.19163627 1978 30780 0 -0.10954903 -273736.68 0 -273736.68 499231.72 -0.16117548 0.36135798 -0.5288296 -0.99396457 -0.32342494 0.26988813 1979 30780 0 0.55492959 -273736.68 0 -273736.68 499231.61 0.56997576 0.62952848 0.46528454 -0.87189084 0.40966875 0.32809881 1980 30780 0 1.0842329 -273736.68 0 -273736.68 499231.51 1.1472796 0.4332276 1.6721916 -0.46532447 -0.87364292 -0.59297465 1981 30780 0 1.4886196 -273736.68 0 -273736.68 499231.43 1.6857243 -0.48222276 3.2623572 0.25303624 -0.72211881 -1.5350125 1982 30780 0 1.0224374 -273736.68 0 -273736.68 499231.52 1.3708182 -1.3915486 3.0880427 0.55068527 1.1186667 -0.24150764 1983 30780 0 -0.020406365 -273736.68 0 -273736.68 499231.72 0.44059248 -2.4667187 1.9649071 0.95224183 -0.021038134 1.4311082 1984 30780 0 -1.1949402 -273736.68 0 -273736.68 499231.92 -0.99544518 -2.6754944 0.086118814 1.3107195 -1.1355299 -0.18128538 1985 30780 0 -1.2427735 -273736.68 0 -273736.68 499231.93 -1.1515111 -2.2092477 -0.36756161 1.3472381 0.32351626 -0.63604176 1986 30780 0 0.90585868 -273736.68 0 -273736.68 499231.55 0.93047991 1.3349204 0.45217571 1.3423643 0.1694738 1.2519008 1987 30780 0 2.5082968 -273736.68 0 -273736.68 499231.25 2.2276497 4.6516854 0.64555513 1.2651977 -0.90870484 0.37129705 1988 30780 0 2.4676455 -273736.68 0 -273736.68 499231.26 2.0483236 5.2168951 0.13771777 1.1459714 0.066292666 -0.34791821 1989 30780 0 -1.0466387 -273736.68 0 -273736.68 499231.89 -1.2756961 0.66095171 -2.5251715 0.97003806 0.17505636 0.42579915 1990 30780 0 -0.8329361 -273736.68 0 -273736.68 499231.85 -0.97037734 -0.26377019 -1.2646608 0.85007187 -1.0553606 -0.73956666 1991 30780 0 -0.33380083 -273736.68 0 -273736.68 499231.76 -0.32976675 -0.8550331 0.18339736 0.65617094 -0.17469496 -1.0884446 1992 30780 0 -0.16691691 -273736.68 0 -273736.68 499231.74 -0.088758977 -0.69549754 0.28350577 0.62039931 0.20158354 -0.027202603 1993 30780 0 -0.0087891054 -273736.68 0 -273736.68 499231.71 0.065060822 -0.40077649 0.30934835 0.60659634 -0.52808345 0.20441437 1994 30780 0 1.4361535 -273736.68 0 -273736.68 499231.45 1.3105008 2.7372431 0.26071669 0.10487039 0.062334137 0.97155853 1995 30780 0 0.78522343 -273736.68 0 -273736.68 499231.56 0.3799432 2.9363599 -0.96063286 -0.24905903 0.12318719 -1.1763528 1996 30780 0 -4.4103686 -273736.68 0 -273736.68 499232.5 -4.9105028 -1.6097276 -6.7108754 -1.6320058 -1.7225276 -0.73169813 1997 30780 0 -6.9053376 -273736.68 0 -273736.68 499232.96 -7.2922813 -4.1492826 -9.2744488 -3.2173108 2.2360495 0.99450619 1998 30780 0 -7.8518658 -273736.68 0 -273736.68 499233.15 -7.7455608 -6.486404 -9.3236327 -9.0316165 2.9597924 5.0454766 1999 30780 0 -5.4957591 -273736.68 0 -273736.68 499232.71 -5.5302057 -4.4806394 -6.476432 -10.303097 -2.0839095 1.9776905 2000 30780 0 -1.2535367 -273736.68 0 -273736.68 499231.93 -1.517176 -0.46119026 -1.7822437 -10.623383 2.0629169 -2.1961515 2001 30780 0 3.7510365 -273736.68 0 -273736.68 499231.02 3.4950965 4.0199708 3.7380423 -10.344708 0.73002965 -3.5942221 2002 30780 0 3.6850708 -273736.68 0 -273736.68 499231.05 3.7905157 3.4585532 3.8061435 -9.7521299 -1.8192332 0.65535189 2003 30780 0 1.5841975 -273736.68 0 -273736.68 499231.44 1.8331577 1.1387268 1.7807081 -9.1498357 1.6633301 2.4885141 2004 30780 0 -6.5076539 -273736.68 0 -273736.68 499232.89 -6.5024767 -6.9352838 -6.0852012 -6.2121105 0.4290593 -0.25522023 2005 30780 0 -2.7446559 -273736.68 0 -273736.68 499232.2 -2.8133089 -3.0337992 -2.3868595 -3.1679942 -3.8621822 -1.2720719 2006 30780 0 2.1206346 -273736.68 0 -273736.68 499231.33 2.0883488 1.9298321 2.3437228 -0.43127935 0.6654401 -0.87187708 2007 30780 0 2.563837 -273736.68 0 -273736.68 499231.26 2.6823963 2.3853324 2.6237823 1.0496033 -0.29747517 1.2919145 2008 30780 0 -0.5634238 -273736.68 0 -273736.68 499231.82 -0.53955695 -0.33993299 -0.81078145 3.9324343 0.039528236 0.88497869 2009 30780 0 -0.42953662 -273736.68 0 -273736.68 499231.79 -0.48155749 -0.17358164 -0.63347074 3.9022811 -0.041072084 -0.17297865 2010 30780 0 1.8740571 -273736.68 0 -273736.68 499231.38 1.9744152 1.6106865 2.0370695 2.42076 0.94078921 0.72919534 2011 30780 0 2.0214126 -273736.68 0 -273736.68 499231.35 2.1146267 1.6173679 2.3322431 1.7584321 -0.81804556 0.30241472 2012 30780 0 0.32269978 -273736.68 0 -273736.68 499231.65 0.31349364 -0.15510484 0.80971052 0.28227676 0.0093517904 -1.2195765 2013 30780 0 -0.70477906 -273736.68 0 -273736.68 499231.84 -0.61137524 -1.2138062 -0.28915577 -0.45422012 0.37807336 0.30301719 2014 30780 0 -0.73715002 -273736.68 0 -273736.68 499231.85 -0.6478775 -1.1030772 -0.46049537 -0.77224905 -0.87799591 0.56321136 2015 30780 0 -0.24258103 -273736.68 0 -273736.68 499231.76 -0.27668083 0.15941182 -0.61047407 -2.1773014 -2.0898044 0.4204706 2016 30780 0 0.35855554 -273736.68 0 -273736.68 499231.65 0.17439093 1.5286598 -0.62738417 -3.7242021 0.7661787 -0.12267904 2017 30780 0 0.75225787 -273736.68 0 -273736.68 499231.58 0.46605986 2.4497618 -0.65904809 -5.1675084 0.65084114 -0.48687746 2018 30780 0 0.47391934 -273736.68 0 -273736.68 499231.63 0.25501204 1.9381916 -0.77144562 -5.0847806 -0.81213777 0.00040677166 2019 30780 0 -1.2995596 -273736.68 0 -273736.68 499231.96 -1.1536835 -1.4992424 -1.245753 -4.4103284 0.60082872 1.7774192 2020 30780 0 -2.4221755 -273736.68 0 -273736.68 499232.15 -2.1499616 -4.6843535 -0.43221147 -2.9046287 -1.0738278 -0.88412548 2021 30780 0 -1.6010156 -273736.68 0 -273736.68 499232 -1.1714618 -5.2165265 1.5849413 -1.5464134 1.4809565 -1.6511578 2022 30780 0 1.3560849 -273736.68 0 -273736.68 499231.48 2.1929923 -4.045809 5.9210714 1.3900798 0.2774811 0.1329986 2023 30780 0 0.22852308 -273736.68 0 -273736.68 499231.68 0.71966945 -2.9786952 2.944595 2.1280634 -2.0638252 0.069113508 2024 30780 0 -0.76467524 -273736.68 0 -273736.68 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30780 0 2.3995799 -273736.7 0 -273736.7 499236.08 3.5830255 1.4562034 2.1595108 -0.098121234 2.1455334 -1.7995767 2671 30780 0 4.4202046 -273736.7 0 -273736.7 499235.72 4.8073023 4.9064949 3.5468165 0.029224282 -1.9913314 -0.19123003 2672 30780 0 4.4338497 -273736.7 0 -273736.7 499235.74 2.2207864 9.0529727 2.02779 -0.079740661 -0.41629865 5.3044128 2673 30780 0 -2.8616719 -273736.7 0 -273736.7 499237.02 -11.68462 10.507072 -7.4074685 -0.4514183 6.7279235 -1.4497189 2674 30780 0 -6.5853434 -273736.7 0 -273736.7 499237.68 -18.667152 10.954515 -12.043394 -0.38114606 2.7928674 -4.6403266 2675 30780 0 -4.1533329 -273736.7 0 -273736.7 499237.26 -14.569054 11.057166 -8.9481104 -0.18163094 -2.7092003 -0.36372658 2676 30780 0 -0.10045323 -273736.7 0 -273736.7 499236.55 -7.3324528 10.42628 -3.395187 -0.37529421 3.2251468 2.7604306 2677 30780 0 2.857297 -273736.7 0 -273736.7 499236.02 -1.1328732 8.4245668 1.2801975 -0.23314651 -0.20777377 1.9488634 2678 30780 0 0.59043451 -273736.7 0 -273736.7 499236.41 -2.6525243 4.9074752 -0.48364739 -0.24831667 0.60712083 -1.6649098 2679 30780 0 -0.9231971 -273736.7 0 -273736.7 499236.69 -2.9452161 1.6866705 -1.5110457 -0.17917193 -0.85334198 -1.0657219 2680 30780 0 -0.87504019 -273736.7 0 -273736.7 499236.69 -2.4286387 1.1249339 -1.3214157 -0.21015185 0.2426867 -0.14100221 2681 30780 0 0.17807325 -273736.7 0 -273736.7 499236.5 -0.59600345 1.1578886 -0.027665352 -0.15146363 -0.85669286 0.61522369 2682 30780 0 1.0789889 -273736.7 0 -273736.7 499236.34 1.0872153 1.0146927 1.1350587 -0.15018948 -0.22666543 0.75653827 2683 30780 0 0.43636438 -273736.7 0 -273736.7 499236.45 0.36710155 0.44623355 0.49575805 -0.1669479 0.4369986 -0.31316709 2684 30780 0 0.43636438 -273736.7 0 -273736.7 499236.45 0.36710155 0.44623355 0.49575805 -0.1669479 0.4369986 -0.31316709 Loop time of 630.179 on 2 procs for 2135 steps with 30780 atoms 99.0% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -273734.082499004 -273736.700455218 -273736.700455218 Force two-norm initial, final = 4258.2394 0.95131107 Force max component initial, final = 3175.8913 0.76993522 Final line search alpha, max atom move = 1.2803765e-08 9.8580699e-09 Iterations, force evaluations = 2135 16401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 596.4 | 604.36 | 612.32 | 32.4 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.4788 | 15.428 | 23.377 | 202.4 | 2.45 Output | 0.33403 | 0.35141 | 0.36879 | 2.9 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 10.04 | | | 1.59 Nlocal: 15390 ave 15654 max 15126 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 16691 ave 16970 max 16412 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: 1.72318e+06 ave 1.75275e+06 max 1.69362e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 3446370 Ave neighs/atom = 111.96784 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:12:49