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 (48.031062 74.687572 16.624544) with tilt (0 -0.48077309 0) 1 by 2 by 1 MPI processor grid reading atoms ... 3960 atoms reading velocities ... 3960 velocities read_data CPU = 0.016 seconds Changing box ... triclinic box = (0 0 0) to (48.031062 74.687572 16.624544) with tilt (0 -0.48077309 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 = 12 19 5 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) = 5.387 | 5.387 | 5.388 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 3960 0 5711.8839 -22824.761 0 -22824.761 59637.617 7204.8996 4478.8815 5451.8705 1333.1206 52.536395 146.45171 1 3960 0 5698.708 -22825.201 0 -22825.201 59637.617 7211.6431 4469.4658 5415.0151 1353.5296 54.447553 148.34247 2 3960 0 5911.6338 -22825.802 0 -22825.802 59637.617 7421.7065 4637.8095 5675.3855 1372.2296 64.339854 140.3381 3 3960 0 5979.2214 -22826.093 0 -22826.093 59637.617 7509.7511 4701.1109 5726.8022 1388.6438 73.710791 137.307 4 3960 0 5892.1135 -22826.278 0 -22826.278 59637.617 7430.2926 4602.8434 5643.2046 1403.3719 86.540768 134.64897 5 3960 0 5848.2709 -22826.42 0 -22826.42 59637.617 7395.8742 4538.0834 5610.8552 1416.4086 99.465457 130.49111 6 3960 0 5840.2085 -22826.629 0 -22826.629 59637.617 7438.944 4505.1743 5576.5073 1457.5404 119.02127 119.68892 7 3960 0 5889.6732 -22826.79 0 -22826.79 59637.617 7509.6932 4535.0592 5624.2671 1469.052 127.44322 110.10516 8 3960 0 5910.4069 -22826.866 0 -22826.866 59637.617 7539.0996 4543.028 5649.093 1468.8823 128.15776 106.04363 9 3960 0 5898.4712 -22826.926 0 -22826.926 59637.617 7549.2816 4521.6208 5624.5113 1472.6668 125.04093 103.95526 10 3960 0 5897.8344 -22827.062 0 -22827.062 59637.617 7601.6728 4467.421 5624.4094 1483.8916 117.73573 92.236492 11 3960 0 5878.9385 -22827.196 0 -22827.196 59637.617 7639.2469 4405.631 5591.9375 1511.5781 114.28727 85.271455 12 3960 0 5775.635 -22827.423 0 -22827.423 59637.617 7595.3809 4264.9554 5466.5687 1560.883 113.08613 88.848649 13 3960 0 5705.4823 -22827.573 0 -22827.573 59637.617 7562.2956 4167.3504 5386.8007 1607.6797 118.00414 98.087718 14 3960 0 5671.3358 -22827.632 0 -22827.632 59637.617 7571.0562 4119.459 5323.4922 1672.1412 128.99394 113.55882 15 3960 0 5677.4178 -22827.749 0 -22827.749 59637.617 7605.9624 4121.6914 5304.5996 1712.9451 135.18508 121.16768 16 3960 0 5710.7965 -22827.905 0 -22827.905 59637.617 7655.1517 4147.2457 5329.9921 1740.2361 140.70934 128.25922 17 3960 0 5709.5364 -22827.94 0 -22827.94 59637.617 7653.5052 4142.2328 5332.8713 1739.9501 139.60506 128.77401 18 3960 0 5706.5862 -22827.978 0 -22827.978 59637.617 7659.6597 4133.189 5326.9097 1744.6225 136.61651 130.53562 19 3960 0 5705.7704 -22828.014 0 -22828.014 59637.617 7671.4178 4125.141 5320.7524 1753.2936 133.91572 133.65608 20 3960 0 5706.3472 -22828.058 0 -22828.058 59637.617 7688.9003 4115.9204 5314.2208 1771.4644 131.4999 140.64121 21 3960 0 5711.9405 -22828.125 0 -22828.125 59637.617 7728.7273 4104.7025 5302.3917 1815.8591 128.85889 154.34701 22 3960 0 5711.4526 -22828.189 0 -22828.189 59637.617 7766.7263 4090.2588 5277.3726 1867.7531 127.64404 167.59996 23 3960 0 5712.3148 -22828.25 0 -22828.25 59637.617 7789.8071 4076.6111 5270.5261 1904.3192 124.27027 174.49486 24 3960 0 5708.204 -22828.32 0 -22828.32 59637.617 7816.7369 4056.9405 5250.9344 1951.4378 120.24144 181.27946 25 3960 0 5702.4314 -22828.356 0 -22828.356 59637.617 7829.5684 4045.8212 5231.9047 1974.5 119.54152 184.63446 26 3960 0 5710.9007 -22828.389 0 -22828.389 59637.617 7854.0807 4043.1938 5235.4278 1997.6913 120.00959 188.39952 27 3960 0 5730.8358 -22828.434 0 -22828.434 59637.617 7902.3776 4044.54 5245.5899 2042.9827 121.87435 194.62055 28 3960 0 5746.3515 -22828.466 0 -22828.466 59637.617 7956.2843 4038.1723 5244.5977 2101.5938 122.97937 202.28178 29 3960 0 5756.6938 -22828.504 0 -22828.504 59637.617 8009.5205 4023.1949 5237.366 2163.7706 122.98694 209.93449 30 3960 0 5758.2403 -22828.554 0 -22828.554 59637.617 8047.2928 4001.1033 5226.3248 2209.265 120.75 212.79744 31 3960 0 5760.4159 -22828.6 0 -22828.6 59637.617 8096.6774 3975.6589 5208.9116 2270.3833 118.39534 214.89505 32 3960 0 5765.1945 -22828.617 0 -22828.617 59637.617 8123.0115 3967.6557 5204.9164 2297.1512 117.52247 214.80125 33 3960 0 5763.6255 -22828.634 0 -22828.634 59637.617 8123.6526 3963.1385 5204.0855 2292.6389 116.38338 213.16019 34 3960 0 5762.8651 -22828.647 0 -22828.647 59637.617 8127.1981 3958.7605 5202.6367 2290.444 115.81033 211.52656 35 3960 0 5764.1495 -22828.653 0 -22828.653 59637.617 8134.1106 3956.1566 5202.1814 2288.962 115.42693 209.28595 36 3960 0 5766.4592 -22828.661 0 -22828.661 59637.617 8144.811 3952.2264 5202.3401 2289.1381 115.15422 206.31455 37 3960 0 5765.0927 -22828.664 0 -22828.664 59637.617 8146.2654 3948.4838 5200.5288 2290.3624 115.14724 205.90252 38 3960 0 5762.9217 -22828.668 0 -22828.668 59637.617 8150.2419 3942.5428 5195.9803 2292.6407 115.20504 204.86874 39 3960 0 5763.4575 -22828.673 0 -22828.673 59637.617 8163.1631 3933.6266 5193.5829 2298.7063 115.18086 202.63672 40 3960 0 5766.4481 -22828.683 0 -22828.683 59637.617 8195.3636 3914.181 5189.7998 2310.528 115.06669 197.56571 41 3960 0 5766.8638 -22828.694 0 -22828.694 59637.617 8230.021 3890.4282 5180.1422 2324.3815 115.16493 192.85961 42 3960 0 5775.5506 -22828.711 0 -22828.711 59637.617 8301.489 3852.4512 5172.7116 2352.4747 115.10833 185.05514 43 3960 0 5784.4707 -22828.722 0 -22828.722 59637.617 8341.3749 3835.0355 5177.0018 2367.2169 114.95963 181.18986 44 3960 0 5785.1846 -22828.73 0 -22828.73 59637.617 8359.1792 3821.5323 5174.8424 2378.8034 114.67578 181.35873 45 3960 0 5785.0654 -22828.749 0 -22828.749 59637.617 8395.8167 3791.4247 5167.9548 2405.2087 113.86976 183.65265 46 3960 0 5787.2401 -22828.759 0 -22828.759 59637.617 8418.893 3775.1096 5167.7178 2420.7822 113.58879 185.75245 47 3960 0 5791.3976 -22828.765 0 -22828.765 59637.617 8436.9909 3767.3226 5169.8794 2429.2885 113.37617 187.44617 48 3960 0 5805.3332 -22828.77 0 -22828.77 59637.617 8478.3132 3757.8703 5179.8161 2445.9637 112.4748 190.44327 49 3960 0 5815.9263 -22828.773 0 -22828.773 59637.617 8509.9755 3749.9107 5187.8928 2459.53 112.10391 192.89363 50 3960 0 5814.8781 -22828.777 0 -22828.777 59637.617 8514.3083 3744.96 5185.3658 2463.7557 112.04095 193.56582 51 3960 0 5813.1377 -22828.78 0 -22828.78 59637.617 8516.5745 3741.0826 5181.7559 2468.4394 111.99636 193.97951 52 3960 0 5812.0959 -22828.782 0 -22828.782 59637.617 8520.341 3736.8786 5179.068 2473.2809 112.30077 194.52266 53 3960 0 5813.3086 -22828.784 0 -22828.784 59637.617 8523.3508 3736.4961 5180.0788 2473.6619 112.33945 194.47515 54 3960 0 5815.2456 -22828.785 0 -22828.785 59637.617 8528.1332 3736.2672 5181.3363 2474.6617 112.24199 194.42505 55 3960 0 5816.0737 -22828.786 0 -22828.786 59637.617 8531.6263 3734.8088 5181.786 2475.8926 112.26612 194.57595 56 3960 0 5818.3208 -22828.787 0 -22828.787 59637.617 8541.0862 3731.5335 5182.3426 2479.8376 112.37306 195.0757 57 3960 0 5821.4774 -22828.789 0 -22828.789 59637.617 8553.8387 3727.6338 5182.9597 2485.7791 112.54231 195.83808 58 3960 0 5829.7223 -22828.792 0 -22828.792 59637.617 8585.8196 3717.6013 5185.746 2502.0788 112.73797 197.88845 59 3960 0 5838.1398 -22828.797 0 -22828.797 59637.617 8627.4501 3699.5403 5187.4288 2525.9607 112.95211 201.15706 60 3960 0 5841.0806 -22828.8 0 -22828.8 59637.617 8648.2974 3688.7899 5186.1544 2539.2505 112.97082 202.89904 61 3960 0 5844.1659 -22828.803 0 -22828.803 59637.617 8672.6744 3675.5916 5184.2317 2555.2222 112.81693 204.93435 62 3960 0 5850.8028 -22828.806 0 -22828.806 59637.617 8707.4341 3659.6021 5185.3724 2575.6678 112.45833 207.61807 63 3960 0 5856.9078 -22828.812 0 -22828.812 59637.617 8729.9627 3651.0053 5189.7555 2587.0073 112.5642 209.17661 64 3960 0 5860.5393 -22828.814 0 -22828.814 59637.617 8743.0458 3646.4466 5192.1256 2593.3331 112.37849 209.79681 65 3960 0 5864.7542 -22828.817 0 -22828.817 59637.617 8762.9558 3638.2149 5193.0919 2602.8331 111.88926 210.26748 66 3960 0 5867.3081 -22828.819 0 -22828.819 59637.617 8775.3623 3632.4835 5194.0784 2608.3702 111.79208 210.44666 67 3960 0 5868.46 -22828.82 0 -22828.82 59637.617 8781.9044 3628.9188 5194.5568 2611.5836 111.65632 210.30561 68 3960 0 5868.6052 -22828.821 0 -22828.821 59637.617 8784.5503 3626.8681 5194.3973 2612.9232 111.58409 209.94988 69 3960 0 5869.2817 -22828.822 0 -22828.822 59637.617 8793.7956 3620.2034 5193.8461 2616.6899 111.43868 208.58069 70 3960 0 5871.0408 -22828.823 0 -22828.823 59637.617 8807.1841 3612.1524 5193.7858 2621.7389 111.44402 206.77044 71 3960 0 5872.7003 -22828.824 0 -22828.824 59637.617 8813.5144 3609.7817 5194.8048 2623.3236 111.46981 206.11678 72 3960 0 5873.6713 -22828.825 0 -22828.825 59637.617 8816.777 3608.63 5195.607 2623.8063 111.41226 205.86249 73 3960 0 5874.0827 -22828.825 0 -22828.825 59637.617 8819.174 3607.5603 5195.514 2624.2808 111.37807 205.70227 74 3960 0 5874.4998 -22828.826 0 -22828.826 59637.617 8822.4169 3605.7604 5195.3222 2625.3357 111.37526 205.53695 75 3960 0 5875.8186 -22828.826 0 -22828.826 59637.617 8831.4643 3600.5729 5195.4186 2628.2345 111.48611 205.10215 76 3960 0 5879.2407 -22828.828 0 -22828.828 59637.617 8855.5301 3585.8864 5196.3055 2637.3723 111.70335 203.53534 77 3960 0 5886.5716 -22828.831 0 -22828.831 59637.617 8918.8633 3545.822 5195.0295 2663.7421 112.2688 199.19781 78 3960 0 5890.8101 -22828.835 0 -22828.835 59637.617 8975.1646 3506.8442 5190.4216 2690.117 112.58814 196.00117 79 3960 0 5899.8009 -22828.839 0 -22828.839 59637.617 9040.9118 3465.892 5192.5989 2720.7793 112.21168 191.99312 80 3960 0 5907.413 -22828.841 0 -22828.841 59637.617 9085.2232 3441.5405 5195.4754 2741.4955 111.97912 189.53164 81 3960 0 5908.5861 -22828.843 0 -22828.843 59637.617 9088.2119 3442.2008 5195.3455 2742.204 111.97033 189.98856 82 3960 0 5912.1731 -22828.845 0 -22828.845 59637.617 9094.0092 3442.9785 5199.5315 2742.7853 111.61493 190.94174 83 3960 0 5914.3294 -22828.847 0 -22828.847 59637.617 9098.762 3442.9765 5201.2497 2743.8788 111.35652 191.98546 84 3960 0 5914.5793 -22828.848 0 -22828.848 59637.617 9100.6 3442.3971 5200.7409 2745.025 111.25137 192.60388 85 3960 0 5916.2151 -22828.848 0 -22828.848 59637.617 9103.7847 3442.0449 5202.8156 2746.4111 111.15218 193.43125 86 3960 0 5918.2355 -22828.849 0 -22828.849 59637.617 9109.2819 3441.3366 5204.0879 2749.9323 111.01726 195.02137 87 3960 0 5920.2753 -22828.85 0 -22828.85 59637.617 9114.58 3440.3967 5205.8493 2752.7013 110.93969 196.55791 88 3960 0 5921.064 -22828.85 0 -22828.85 59637.617 9116.6316 3439.8494 5206.7112 2753.3475 110.97604 197.09844 89 3960 0 5921.731 -22828.85 0 -22828.85 59637.617 9119.3977 3439.2424 5206.5531 2754.6591 110.9226 197.71794 90 3960 0 5922.9756 -22828.851 0 -22828.851 59637.617 9122.4351 3438.8632 5207.6284 2755.791 110.95714 198.2491 91 3960 0 5923.9253 -22828.851 0 -22828.851 59637.617 9124.8958 3438.3345 5208.5455 2757.1522 110.96379 198.58383 92 3960 0 5924.8587 -22828.851 0 -22828.851 59637.617 9129.1834 3436.647 5208.7457 2760.3086 110.89566 199.21891 93 3960 0 5926.7602 -22828.852 0 -22828.852 59637.617 9138.3894 3432.5019 5209.3892 2766.7075 110.81856 200.68511 94 3960 0 5930.3104 -22828.852 0 -22828.852 59637.617 9152.2111 3427.0419 5211.6782 2774.8384 110.89396 202.83742 95 3960 0 5939.9632 -22828.854 0 -22828.854 59637.617 9189.2045 3413.757 5216.9282 2796.2039 110.79368 207.90108 96 3960 0 5941.9007 -22828.855 0 -22828.855 59637.617 9197.7069 3411.1301 5216.8652 2801.1166 110.6317 208.69669 97 3960 0 5944.8152 -22828.855 0 -22828.855 59637.617 9207.1901 3408.7686 5218.4869 2805.4147 110.57621 209.17718 98 3960 0 5945.4766 -22828.856 0 -22828.856 59637.617 9208.8532 3408.1184 5219.4582 2805.8228 110.6056 209.13633 99 3960 0 5945.3421 -22828.856 0 -22828.856 59637.617 9209.8354 3406.6959 5219.4949 2806.1122 110.58395 208.73958 100 3960 0 5944.7199 -22828.856 0 -22828.856 59637.617 9212.2188 3403.6917 5218.249 2807.0444 110.53246 207.71046 101 3960 0 5945.1051 -22828.857 0 -22828.857 59637.617 9218.5167 3399.0647 5217.734 2808.7423 110.40916 205.70753 102 3960 0 5946.3749 -22828.857 0 -22828.857 59637.617 9224.8789 3395.653 5218.5929 2810.1307 110.33432 204.11552 103 3960 0 5946.7884 -22828.857 0 -22828.857 59637.617 9227.545 3394.0973 5218.7227 2810.7258 110.33798 203.82648 104 3960 0 5947.482 -22828.857 0 -22828.857 59637.617 9232.054 3391.5565 5218.8354 2812.0015 110.47727 203.4165 105 3960 0 5949.4804 -22828.858 0 -22828.858 59637.617 9243.4537 3384.9848 5220.0028 2815.2925 110.57841 202.54191 106 3960 0 5950.6513 -22828.858 0 -22828.858 59637.617 9251.2534 3380.057 5220.6434 2818.0558 110.61375 201.85282 107 3960 0 5950.3164 -22828.859 0 -22828.859 59637.617 9252.9716 3378.0399 5219.9377 2819.2289 110.60615 201.58095 108 3960 0 5949.9979 -22828.859 0 -22828.859 59637.617 9253.5644 3376.8652 5219.5641 2819.8121 110.55293 201.42577 109 3960 0 5949.847 -22828.859 0 -22828.859 59637.617 9255.1869 3375.324 5219.0301 2821.1011 110.45438 201.13493 110 3960 0 5949.8758 -22828.859 0 -22828.859 59637.617 9255.5703 3375.0493 5219.0078 2821.3165 110.43785 201.09211 111 3960 0 5949.9796 -22828.859 0 -22828.859 59637.617 9255.8248 3374.993 5219.121 2821.3401 110.43566 201.08996 112 3960 0 5950.3282 -22828.859 0 -22828.859 59637.617 9256.764 3374.7866 5219.4338 2821.492 110.44818 201.09082 113 3960 0 5952.8651 -22828.859 0 -22828.859 59637.617 9264.4131 3373.0931 5221.0892 2823.4389 110.37008 201.0032 114 3960 0 5953.9594 -22828.86 0 -22828.86 59637.617 9270.2918 3370.1969 5221.3896 2825.8036 110.27157 200.84306 115 3960 0 5956.0328 -22828.86 0 -22828.86 59637.617 9282.3628 3363.5412 5222.1943 2831.1265 110.13832 200.7057 116 3960 0 5957.3696 -22828.861 0 -22828.861 59637.617 9289.3148 3360.0277 5222.7664 2834.3297 110.07626 200.72889 117 3960 0 5958.167 -22828.861 0 -22828.861 59637.617 9294.5616 3356.9306 5223.0087 2837.1685 110.05911 200.79429 118 3960 0 5959.3811 -22828.861 0 -22828.861 59637.617 9302.9389 3351.6405 5223.5638 2841.6911 110.03489 200.94145 119 3960 0 5961.5896 -22828.862 0 -22828.862 59637.617 9317.7332 3343.0599 5223.9756 2849.1548 110.17204 201.30341 120 3960 0 5965.991 -22828.863 0 -22828.863 59637.617 9341.5395 3330.4405 5225.993 2860.6106 110.30283 201.69932 121 3960 0 5973.4713 -22828.864 0 -22828.864 59637.617 9381.8017 3309.2324 5229.3798 2879.6121 110.53814 201.63464 122 3960 0 5980.6592 -22828.864 0 -22828.864 59637.617 9421.3484 3288.4809 5232.1484 2899.137 110.82896 200.84114 123 3960 0 5992.421 -22828.866 0 -22828.866 59637.617 9481.0338 3257.9314 5238.2977 2928.3018 110.73809 198.89872 124 3960 0 6012.3215 -22828.869 0 -22828.869 59637.617 9578.7813 3210.2202 5247.963 2977.1251 110.43208 195.00209 125 3960 0 6028.4065 -22828.872 0 -22828.872 59637.617 9668.8106 3162.2942 5254.1147 3026.388 109.78106 190.53704 126 3960 0 6035.3067 -22828.873 0 -22828.873 59637.617 9710.598 3138.7993 5256.5229 3049.3548 109.38142 188.61514 127 3960 0 6038.2103 -22828.875 0 -22828.875 59637.617 9728.6214 3128.9402 5257.0692 3056.5795 109.29181 188.22467 128 3960 0 6039.8692 -22828.876 0 -22828.876 59637.617 9741.072 3121.5206 5257.0149 3060.6407 109.06275 187.96789 129 3960 0 6041.4569 -22828.877 0 -22828.877 59637.617 9750.6652 3116.7005 5257.0049 3062.0405 108.80824 187.85195 130 3960 0 6043.8042 -22828.878 0 -22828.878 59637.617 9762.9134 3110.6623 5257.8369 3063.219 108.64893 187.73124 131 3960 0 6044.0272 -22828.879 0 -22828.879 59637.617 9764.5895 3109.1354 5258.3567 3063.0855 108.7116 187.86563 132 3960 0 6043.5603 -22828.879 0 -22828.879 59637.617 9765.3481 3107.6982 5257.6348 3062.9507 108.72926 187.83863 133 3960 0 6043.2478 -22828.879 0 -22828.879 59637.617 9766.2714 3106.4721 5257 3062.8144 108.65886 187.63737 134 3960 0 6044.2675 -22828.879 0 -22828.879 59637.617 9769.0657 3105.6315 5258.1053 3062.3484 108.57265 187.42745 135 3960 0 6044.9098 -22828.879 0 -22828.879 59637.617 9772.8328 3103.9501 5257.9465 3061.7531 108.51195 187.15061 136 3960 0 6045.9652 -22828.88 0 -22828.88 59637.617 9780.8932 3098.9923 5258.01 3060.2496 108.29557 186.56485 137 3960 0 6045.9709 -22828.88 0 -22828.88 59637.617 9780.9432 3098.9576 5258.0118 3060.242 108.29516 186.56076 138 3960 0 6045.962 -22828.88 0 -22828.88 59637.617 9781.0056 3098.856 5258.0244 3060.2599 108.305 186.55253 139 3960 0 6045.8661 -22828.88 0 -22828.88 59637.617 9781.1828 3098.4488 5257.9669 3060.2925 108.32775 186.51178 140 3960 0 6045.4563 -22828.88 0 -22828.88 59637.617 9781.5383 3097.5297 5257.3009 3060.4744 108.29323 186.42615 141 3960 0 6045.2304 -22828.88 0 -22828.88 59637.617 9783.1619 3095.9778 5256.5515 3060.9909 108.25984 186.27617 142 3960 0 6045.4475 -22828.88 0 -22828.88 59637.617 9784.4432 3095.3034 5256.5959 3061.2534 108.24894 186.16611 143 3960 0 6046.005 -22828.88 0 -22828.88 59637.617 9785.4071 3095.3879 5257.22 3061.3211 108.23244 186.06362 144 3960 0 6046.4479 -22828.88 0 -22828.88 59637.617 9786.3003 3095.4458 5257.5976 3061.4945 108.21128 185.96143 145 3960 0 6046.4654 -22828.88 0 -22828.88 59637.617 9786.3503 3095.433 5257.6128 3061.5063 108.21029 185.95444 146 3960 0 6046.4656 -22828.88 0 -22828.88 59637.617 9786.3584 3095.4252 5257.6131 3061.5091 108.2102 185.95287 147 3960 0 6046.4657 -22828.88 0 -22828.88 59637.617 9786.3604 3095.4233 5257.6132 3061.5098 108.21018 185.95248 148 3960 0 6046.4657 -22828.88 0 -22828.88 59637.617 9786.3604 3095.4233 5257.6132 3061.5098 108.21018 185.95248 Loop time of 3.04316 on 2 procs for 148 steps with 3960 atoms 100.0% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22824.7606189282 -22828.8801470326 -22828.8801470326 Force two-norm initial, final = 3.1196791 0.014335287 Force max component initial, final = 0.349439 0.00071593421 Final line search alpha, max atom move = 3.0517578e-05 2.1848578e-08 Iterations, force evaluations = 148 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.968 | 2.9741 | 2.9803 | 0.4 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035951 | 0.042495 | 0.04904 | 3.2 | 1.40 Output | 0.00652 | 0.0077848 | 0.0090495 | 1.4 | 0.26 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01875 | | | 0.62 Nlocal: 1980 ave 1980 max 1980 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 5638 ave 5638 max 5638 min Histogram: 2 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 282402 ave 282462 max 282342 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 564804 Ave neighs/atom = 142.62727 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 = 12 19 5 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 : 148 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) = 5.388 | 5.388 | 5.388 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 148 3960 0 6046.4657 -22828.88 0 -22828.88 59637.617 9786.3604 3095.4233 5257.6132 3061.5098 108.21018 185.95248 149 3960 0 5527.7673 -22828.93 0 -22828.93 59648.671 9213.0723 2625.4699 4744.7598 3055.3287 93.488263 170.40621 150 3960 0 5024.6221 -22828.976 0 -22828.976 59659.408 8653.1249 2172.7122 4248.0292 3049.1243 79.951566 155.43048 151 3960 0 4537.9026 -22829.018 0 -22829.018 59669.8 8107.291 1738.1862 3768.2306 3042.9117 67.544434 141.08866 152 3960 0 4068.8774 -22829.056 0 -22829.056 59679.819 7576.6209 1323.3191 3306.6923 3036.7175 56.297612 127.38041 153 3960 0 3618.9967 -22829.091 0 -22829.091 59689.432 7062.308 929.80056 2864.8816 3030.4607 46.205929 114.28416 154 3960 0 3189.7961 -22829.123 0 -22829.123 59698.606 6565.6333 559.33955 2444.4154 3024.1979 37.244785 101.88554 155 3960 0 2782.8627 -22829.151 0 -22829.151 59707.304 6087.951 213.71703 2046.9201 3017.8695 29.35879 90.148184 156 3960 0 2400.0349 -22829.178 0 -22829.178 59715.488 5630.8817 -104.96483 1674.1879 3011.5293 22.594796 79.10556 157 3960 0 2043.1803 -22829.202 0 -22829.202 59723.119 5195.9623 -394.63926 1328.2177 3005.0973 16.838789 68.715884 158 3960 0 1714.0814 -22829.224 0 -22829.224 59730.159 4784.8083 -653.35799 1010.794 2998.5481 12.096222 59.051086 159 3960 0 1414.4186 -22829.245 0 -22829.245 59736.572 4398.8484 -879.18255 723.58978 2991.8523 8.3142115 50.109851 160 3960 0 1145.4527 -22829.265 0 -22829.265 59742.327 4039.0923 -1070.7316 467.99733 2984.8269 5.4182141 41.897033 161 3960 0 908.32493 -22829.284 0 -22829.284 59747.401 3706.6675 -1226.788 245.09523 2977.498 3.3236226 34.418002 162 3960 0 703.44893 -22829.302 0 -22829.302 59751.783 3401.8684 -1346.91 55.388373 2969.7087 1.9068243 27.695509 163 3960 0 530.58375 -22829.32 0 -22829.32 59755.478 3124.5676 -1431.4077 -101.40871 2961.3627 1.0470222 21.722696 164 3960 0 388.5905 -22829.338 0 -22829.338 59758.509 2873.7741 -1481.5912 -226.41141 2952.2856 0.60025906 16.487838 165 3960 0 275.4715 -22829.356 0 -22829.356 59760.918 2647.8256 -1499.7831 -321.62793 2942.3408 0.50303617 11.967856 166 3960 0 188.3792 -22829.373 0 -22829.373 59762.766 2444.249 -1489.2091 -389.90231 2931.3071 0.60718155 8.1102893 167 3960 0 123.76967 -22829.391 0 -22829.391 59764.128 2260.0227 -1453.9257 -434.78795 2918.9302 0.86391122 4.920932 168 3960 0 77.763936 -22829.409 0 -22829.409 59765.088 2091.9546 -1398.3822 -460.28059 2905.0749 1.1826853 2.3186212 169 3960 0 46.491889 -22829.426 0 -22829.426 59765.73 1936.7946 -1327.0415 -470.27745 2889.5139 1.4501495 0.27817022 170 3960 0 26.30116 -22829.443 0 -22829.443 59766.134 1791.5972 -1244.1732 -468.52052 2872.0261 1.6198899 -1.2339049 171 3960 0 14.357444 -22829.46 0 -22829.46 59766.361 1658.1491 -1156.4639 -458.61286 2852.918 1.7363257 -2.2921264 172 3960 0 7.8778317 -22829.475 0 -22829.475 59766.474 1538.4507 -1070.6085 -444.2087 2832.9239 1.7953053 -2.9260552 173 3960 0 4.4151962 -22829.489 0 -22829.489 59766.524 1429.4383 -988.50604 -427.68666 2812.0468 1.7645031 -3.2870011 174 3960 0 2.5998362 -22829.502 0 -22829.502 59766.541 1329.2525 -911.04532 -410.40766 2790.3283 1.7364821 -3.4180139 175 3960 0 1.6710579 -22829.515 0 -22829.515 59766.541 1236.7017 -838.57384 -393.1147 2767.8392 1.7177222 -3.4044646 176 3960 0 1.1893326 -22829.526 0 -22829.526 59766.533 1150.9074 -771.12937 -376.21005 2744.6182 1.6257913 -3.2842068 177 3960 0 0.97612778 -22829.537 0 -22829.537 59766.521 1071.2314 -708.49743 -359.80562 2720.7229 1.52729 -3.1064276 178 3960 0 0.89154996 -22829.547 0 -22829.547 59766.507 997.21987 -650.48628 -344.05894 2696.1963 1.4532879 -2.8691986 179 3960 0 0.79044072 -22829.556 0 -22829.556 59766.493 928.23685 -596.8766 -328.98893 2671.0079 1.3616936 -2.647105 180 3960 0 0.73343493 -22829.565 0 -22829.565 59766.48 864.06145 -547.28583 -314.57532 2645.2827 1.2909929 -2.3918337 181 3960 0 0.64251253 -22829.574 0 -22829.574 59766.467 804.29521 -501.52598 -300.84169 2619.0095 1.2136315 -2.1323394 182 3960 0 0.55938228 -22829.582 0 -22829.582 59766.453 748.7071 -459.25905 -287.7699 2592.2975 1.1346867 -1.8681269 183 3960 0 0.4763802 -22829.59 0 -22829.59 59766.44 696.95653 -420.26719 -275.2602 2565.0934 1.0572177 -1.6357856 184 3960 0 0.3730628 -22829.598 0 -22829.598 59766.427 648.78799 -384.33385 -263.33495 2537.4281 0.96588676 -1.3993919 185 3960 0 0.25874041 -22829.605 0 -22829.605 59766.413 604.00575 -351.23923 -251.99029 2509.4038 0.88861894 -1.1696289 186 3960 0 0.15837191 -22829.612 0 -22829.612 59766.4 562.38137 -320.72784 -241.17842 2481.0022 0.82911742 -0.9347472 187 3960 0 0.029525274 -22829.619 0 -22829.619 59766.385 523.61514 -292.69752 -230.82905 2452.182 0.78160879 -0.76335584 188 3960 0 -0.066747264 -22829.626 0 -22829.626 59766.371 487.58127 -266.90582 -220.87569 2422.986 0.71377073 -0.58771958 189 3960 0 -0.17665587 -22829.633 0 -22829.633 59766.355 454.13832 -243.22735 -211.44094 2393.5097 0.66685538 -0.42194784 190 3960 0 -0.30298335 -22829.639 0 -22829.639 59766.34 423.1028 -221.5065 -202.50525 2363.749 0.62943467 -0.26347585 191 3960 0 -0.42699312 -22829.645 0 -22829.645 59766.323 394.32299 -201.57242 -194.03155 2333.6722 0.54939094 -0.11105004 192 3960 0 -0.51167096 -22829.652 0 -22829.652 59766.306 367.6385 -183.2409 -185.93262 2303.3348 0.50954569 0.025466609 193 3960 0 -0.59851042 -22829.657 0 -22829.657 59766.288 342.91427 -166.45981 -178.24999 2272.7424 0.45054127 0.15220128 194 3960 0 -0.66645716 -22829.663 0 -22829.663 59766.269 320.04781 -151.08959 -170.9576 2241.9164 0.42773391 0.25641204 195 3960 0 -0.78048956 -22829.669 0 -22829.669 59766.25 298.8213 -137.08505 -164.07772 2210.8522 0.41464477 0.35494235 196 3960 0 -0.85288156 -22829.675 0 -22829.675 59766.23 279.21252 -124.23447 -157.53669 2179.5667 0.37323826 0.44974653 197 3960 0 -0.90211382 -22829.68 0 -22829.68 59766.21 261.1057 -112.49796 -151.31408 2148.1093 0.33883859 0.50623692 198 3960 0 -0.95896903 -22829.685 0 -22829.685 59766.189 244.34207 -101.81841 -145.40056 2116.4752 0.26647555 0.59995558 199 3960 0 -0.99427656 -22829.691 0 -22829.691 59766.168 228.86378 -92.078308 -139.7683 2084.6483 0.26440838 0.66848811 200 3960 0 -1.0110013 -22829.696 0 -22829.696 59766.146 214.64112 -83.215824 -134.4583 2052.701 0.22510887 0.74558216 201 3960 0 -1.0762727 -22829.701 0 -22829.701 59766.124 201.4397 -75.224991 -129.44353 2020.6005 0.22727002 0.79454181 202 3960 0 -1.0622443 -22829.706 0 -22829.706 59766.102 189.32084 -67.875171 -124.63241 1988.367 0.20584329 0.82802126 203 3960 0 -1.099075 -22829.711 0 -22829.711 59766.08 178.06669 -61.267619 -120.09629 1955.9915 0.18808546 0.86350526 204 3960 0 -1.1288949 -22829.716 0 -22829.716 59766.057 167.72557 -55.294025 -115.81823 1923.528 0.13591338 0.9060875 205 3960 0 -1.1301486 -22829.72 0 -22829.72 59766.034 158.1827 -49.868897 -111.70425 1890.9306 0.13593758 0.94527384 206 3960 0 -1.0907994 -22829.725 0 -22829.725 59766.011 149.44425 -44.929583 -107.78707 1858.2998 0.13394964 0.97856359 207 3960 0 -1.1044154 -22829.729 0 -22829.729 59765.988 141.30609 -40.529344 -104.08999 1825.52 0.1268435 0.96443315 208 3960 0 -1.088809 -22829.734 0 -22829.734 59765.966 133.83142 -36.529877 -100.56797 1792.6628 0.10402549 0.98420586 209 3960 0 -1.1095775 -22829.738 0 -22829.738 59765.943 126.91171 -32.978405 -97.262039 1759.726 0.063696336 1.0152457 210 3960 0 -1.0760702 -22829.742 0 -22829.742 59765.92 120.5581 -29.718242 -94.068071 1726.7306 0.10453779 1.01985 211 3960 0 -1.0542639 -22829.746 0 -22829.746 59765.897 114.66554 -26.803902 -91.024432 1693.681 0.084264904 1.0181676 212 3960 0 -1.0395296 -22829.75 0 -22829.75 59765.875 109.24237 -24.211541 -88.149417 1660.583 0.097081073 0.98741845 213 3960 0 -1.0220091 -22829.754 0 -22829.754 59765.852 104.194 -21.896062 -85.363964 1627.4077 0.062488128 0.97229761 214 3960 0 -1.0079161 -22829.758 0 -22829.758 59765.83 99.513867 -19.809024 -82.728591 1594.2143 0.08243474 0.98481085 215 3960 0 -0.94756004 -22829.762 0 -22829.762 59765.807 95.223523 -17.909471 -80.156732 1560.98 0.057542253 0.98308043 216 3960 0 -0.95696889 -22829.766 0 -22829.766 59765.786 91.186682 -16.294169 -77.76342 1527.6916 0.028301171 1.0123749 217 3960 0 -0.93504414 -22829.769 0 -22829.769 59765.763 87.420957 -14.81373 -75.41236 1494.3571 0.033988548 1.0105408 218 3960 0 -0.90979435 -22829.773 0 -22829.773 59765.742 83.949927 -13.531207 -73.148104 1461.0128 0.048212569 0.98232713 219 3960 0 -0.89799752 -22829.776 0 -22829.776 59765.72 80.632086 -12.350616 -70.975462 1427.6041 0.037379489 0.95403846 220 3960 0 -0.84218034 -22829.78 0 -22829.78 59765.698 77.572803 -11.26816 -68.831185 1394.1754 0.017556208 0.93134511 221 3960 0 -0.82547938 -22829.783 0 -22829.783 59765.677 74.664546 -10.358251 -66.782734 1360.7246 0.026367095 0.94650448 222 3960 0 -0.80226931 -22829.786 0 -22829.786 59765.655 71.928388 -9.5309224 -64.804274 1327.2643 0.019208688 0.95047585 223 3960 0 -0.72141361 -22829.789 0 -22829.789 59765.634 69.414 -8.731693 -62.846548 1293.8043 0.041895511 0.93542061 224 3960 0 -0.72165285 -22829.792 0 -22829.792 59765.615 66.918429 -8.085913 -60.997475 1260.3136 0.010535101 0.86805591 225 3960 0 -0.69594375 -22829.795 0 -22829.795 59765.594 64.551771 -7.4896281 -59.149974 1226.7886 0.021422047 0.86672656 226 3960 0 -0.65830479 -22829.798 0 -22829.798 59765.574 62.30948 -6.9373307 -57.347063 1193.2664 0.028518709 0.8317064 227 3960 0 -0.65038472 -22829.801 0 -22829.801 59765.555 60.138016 -6.5013806 -55.58779 1159.6964 0.010608519 0.81575133 228 3960 0 -0.60621231 -22829.804 0 -22829.804 59765.535 58.072925 -6.0538821 -53.83768 1126.1391 0.017612858 0.80183576 229 3960 0 -0.56545848 -22829.806 0 -22829.806 59765.516 56.09278 -5.649421 -52.139734 1092.6037 0.0026310465 0.80676277 230 3960 0 -0.57058098 -22829.809 0 -22829.809 59765.498 54.085585 -5.3303254 -50.467003 1058.9978 0.012016887 0.76864045 231 3960 0 -0.48103327 -22829.811 0 -22829.811 59765.478 52.261413 -4.9272033 -48.777309 1025.4459 0.023963 0.74555419 232 3960 0 -0.50228781 -22829.814 0 -22829.814 59765.461 50.341274 -4.6621415 -47.185996 991.84962 -0.0020850547 0.70666008 233 3960 0 -0.45168989 -22829.816 0 -22829.816 59765.443 48.528576 -4.3465097 -45.537136 958.2441 0.033940996 0.70073655 234 3960 0 -0.41022043 -22829.818 0 -22829.818 59765.426 46.761736 -4.052897 -43.9395 924.66224 -0.024016181 0.65665589 235 3960 0 -0.38858791 -22829.82 0 -22829.82 59765.409 44.990381 -3.806004 -42.350141 891.06487 0.046911536 0.66867747 236 3960 0 -0.3777916 -22829.822 0 -22829.822 59765.393 43.237639 -3.5965941 -40.77442 857.46489 -0.034398609 0.60356043 237 3960 0 -0.35598537 -22829.824 0 -22829.824 59765.377 41.477279 -3.3680442 -39.17719 823.8336 0.052306671 0.62692639 238 3960 0 -0.33873417 -22829.826 0 -22829.826 59765.361 39.728772 -3.1629101 -37.582065 790.18569 -0.054298122 0.55790679 239 3960 0 -0.29622033 -22829.828 0 -22829.828 59765.345 38.027461 -2.932687 -35.983435 756.54498 0.073585808 0.58756188 240 3960 0 -0.3032319 -22829.83 0 -22829.83 59765.33 36.299225 -2.7680126 -34.440908 722.88791 -0.070834879 0.47193412 241 3960 0 -0.26871788 -22829.832 0 -22829.832 59765.314 34.606849 -2.5840552 -32.828947 689.21107 0.14644768 0.54413973 242 3960 0 -0.21132136 -22829.833 0 -22829.833 59765.299 33.018638 -2.394351 -31.258251 655.59826 -0.21035209 0.39335738 243 3960 0 -0.24313262 -22829.835 0 -22829.835 59765.286 31.276597 -2.2510748 -29.75492 621.9414 0.36686882 0.62554989 244 3960 0 -0.15794528 -22829.836 0 -22829.836 59765.27 29.692098 -2.0195652 -28.146369 588.31141 -0.6954607 0.12646133 245 3960 0 -0.21270668 -22829.837 0 -22829.837 59765.259 27.891347 -1.9408906 -26.588577 554.61854 1.4361135 1.0184551 246 3960 0 -0.12011681 -22829.839 0 -22829.839 59765.244 26.372356 -1.7116547 -25.021052 520.92947 -3.2129002 -0.9805865 247 3960 0 -0.19328542 -22829.84 0 -22829.84 59765.233 24.347166 -1.6281475 -23.298875 487.22398 7.8903145 3.7055714 248 3960 0 -0.011667566 -22829.841 0 -22829.841 59765.218 23.47848 -1.3129781 -22.200505 453.66205 -21.195377 -8.6535989 249 3960 0 -0.27845726 -22829.842 0 -22829.842 59765.212 19.840711 -1.4341051 -19.241977 419.78941 54.916028 23.546344 250 3960 0 -0.14555211 -22829.843 0 -22829.843 59765.198 19.987616 -1.2237739 -19.200499 386.29776 -22.681411 -9.2886889 251 3960 0 0.024038237 -22829.844 0 -22829.844 59765.184 17.517505 -0.92664299 -16.518747 352.4568 20.428368 8.8722625 252 3960 0 -0.2195001 -22829.844 0 -22829.844 59765.178 17.044316 -1.0605593 -16.642257 318.93552 -48.121295 -20.110453 253 3960 0 -0.095447021 -22829.845 0 -22829.845 59765.166 14.101236 -0.77251553 -13.615062 285.10442 14.047713 6.1662745 254 3960 0 0.038789723 -22829.846 0 -22829.846 59765.153 13.41125 -0.54266417 -12.752216 251.51101 -26.511943 -11.017773 255 3960 0 -0.054933012 -22829.846 0 -22829.846 59765.146 9.7527167 -0.52206219 -9.3954535 217.56251 56.744237 24.073468 256 3960 0 -0.16200084 -22829.847 0 -22829.847 59765.139 8.0897407 -0.54885756 -8.0268856 183.82178 49.585983 21.043582 257 3960 0 -0.075072664 -22829.847 0 -22829.847 59765.136 9.3795939 -0.47154296 -9.1332689 179.48993 -14.696691 -6.0436471 258 3960 0 0.43262051 -22829.847 0 -22829.847 59765.117 8.2124129 0.1152962 -7.0298475 145.78707 -15.468226 -6.4542031 259 3960 0 -0.05925855 -22829.847 0 -22829.847 59765.126 6.9886552 -0.37990199 -6.7865288 141.50018 8.3411386 3.5880558 260 3960 0 -0.37542328 -22829.847 0 -22829.847 59765.129 6.2277201 -0.65675903 -6.6972308 124.67206 -10.765578 -4.3834231 261 3960 0 -0.35829839 -22829.847 0 -22829.847 59765.129 6.2159712 -0.63874847 -6.6521179 124.40645 -10.076958 -4.0953304 262 3960 0 -0.35141643 -22829.847 0 -22829.847 59765.128 6.2132012 -0.63161827 -6.6358322 124.33979 -9.7930564 -3.9766379 263 3960 0 -0.348043 -22829.847 0 -22829.847 59765.128 6.211834 -0.6281216 -6.6278414 124.30647 -9.6550321 -3.9189384 264 3960 0 -0.34637282 -22829.847 0 -22829.847 59765.128 6.2111546 -0.62638999 -6.6238831 124.28982 -9.5869747 -3.890489 265 3960 0 -0.34554182 -22829.847 0 -22829.847 59765.128 6.210816 -0.62552833 -6.6219131 124.28149 -9.5531813 -3.8763631 266 3960 0 -0.34554182 -22829.847 0 -22829.847 59765.128 6.210816 -0.62552833 -6.6219131 124.28149 -9.5531813 -3.8763631 Loop time of 0.984812 on 2 procs for 118 steps with 3960 atoms 99.9% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22828.8801470331 -22829.8473457159 -22829.8473457159 Force two-norm initial, final = 436.31543 3.4356811 Force max component initial, final = 364.27648 2.9853553 Final line search alpha, max atom move = 1.0222428e-09 3.0517578e-09 Iterations, force evaluations = 118 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8889 | 0.89269 | 0.89649 | 0.4 | 90.65 Neigh | 0.007072 | 0.0070887 | 0.0071053 | 0.0 | 0.72 Comm | 0.0095776 | 0.013048 | 0.016519 | 3.0 | 1.32 Output | 0.0041527 | 0.0051282 | 0.0061037 | 1.4 | 0.52 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06685 | | | 6.79 Nlocal: 1980 ave 1986 max 1974 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 5670 ave 5675 max 5665 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: 280710 ave 281118 max 280302 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 561420 Ave neighs/atom = 141.77273 Neighbor list builds = 1 Dangerous builds = 0 Total wall time: 0:00:04