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 (47.997865 74.635952 16.613054) with tilt (0 -0.48044081 0) 1 by 2 by 1 MPI processor grid reading atoms ... 3960 atoms reading velocities ... 3960 velocities read_data CPU = 0.024 seconds Changing box ... triclinic box = (0 0 0) to (47.997865 74.635952 16.613054) with tilt (0 -0.48044081 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_793141037706_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 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) = 5.382 | 5.382 | 5.382 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 3960 0 3879.7139 -22815.113 0 -22815.113 59514.047 6512.6172 2844.0031 2282.5212 2360.5182 286.27823 -69.112416 1 3960 0 3823.7032 -22816.069 0 -22816.069 59514.047 6450.1338 2826.1103 2194.8655 2351.696 321.65959 -30.885964 2 3960 0 3781.1312 -22816.647 0 -22816.647 59514.047 6375.2547 2789.4196 2178.7194 2305.2128 328.67569 -27.799828 3 3960 0 3769.2961 -22816.943 0 -22816.943 59514.047 6284.5307 2771.576 2251.7816 2197.1848 300.57319 -29.227713 4 3960 0 3740.9177 -22817.156 0 -22817.156 59514.047 6230.4814 2750.3381 2241.9337 2173.1627 300.09023 -22.505934 5 3960 0 3715.6548 -22817.33 0 -22817.33 59514.047 6225.945 2726.8892 2194.1301 2204.5885 309.9215 -18.917293 6 3960 0 3717.6106 -22817.452 0 -22817.452 59514.047 6211.1239 2729.7029 2212.0051 2176.2859 307.79943 -21.687562 7 3960 0 3686.1298 -22817.655 0 -22817.655 59514.047 6159.5654 2704.9935 2193.8303 2154.6294 326.66652 -32.349119 8 3960 0 3661.5575 -22817.772 0 -22817.772 59514.047 6116.8541 2681.9132 2185.9054 2135.7015 315.26307 -26.945491 9 3960 0 3653.7303 -22817.796 0 -22817.796 59514.047 6110.5868 2671.6934 2178.9106 2138.3945 311.62121 -24.763847 10 3960 0 3643.6956 -22817.83 0 -22817.83 59514.047 6101.6555 2660.5937 2168.8377 2141.1658 309.15812 -20.565865 11 3960 0 3619.7711 -22817.876 0 -22817.876 59514.047 6088.2628 2631.3532 2139.6972 2156.1249 308.56949 -18.644778 12 3960 0 3612.7979 -22817.927 0 -22817.927 59514.047 6078.9518 2620.8172 2138.6248 2151.39 310.98047 -22.622502 13 3960 0 3615.2599 -22817.957 0 -22817.957 59514.047 6073.4967 2623.8987 2148.3843 2137.2892 313.49168 -24.791677 14 3960 0 3607.2611 -22817.972 0 -22817.972 59514.047 6068.9369 2615.7197 2137.1266 2143.907 315.60587 -25.284585 15 3960 0 3599.0377 -22818.001 0 -22818.001 59514.047 6049.9081 2607.46 2139.745 2125.5949 310.97009 -24.285289 16 3960 0 3591.3805 -22818.019 0 -22818.019 59514.047 6039.4581 2598.7171 2135.9664 2120.0741 311.63757 -26.285605 17 3960 0 3578.8467 -22818.05 0 -22818.05 59514.047 6026.831 2585.2697 2124.4394 2117.5445 314.85332 -27.82072 18 3960 0 3569.552 -22818.077 0 -22818.077 59514.047 6024.9076 2572.7367 2111.0118 2124.9547 314.97311 -26.012327 19 3960 0 3560.8342 -22818.11 0 -22818.11 59514.047 6016.4492 2559.1769 2106.8765 2117.0143 314.85494 -26.694601 20 3960 0 3553.7054 -22818.136 0 -22818.136 59514.047 6005.3702 2551.3615 2104.3846 2108.7256 314.94632 -28.277902 21 3960 0 3540.3877 -22818.159 0 -22818.159 59514.047 6000.6346 2535.7144 2084.8139 2119.706 313.98824 -27.114337 22 3960 0 3529.9588 -22818.179 0 -22818.179 59514.047 5995.1331 2521.0864 2073.657 2121.9459 312.5554 -25.527135 23 3960 0 3512.9401 -22818.202 0 -22818.202 59514.047 5982.8678 2499.4109 2056.5415 2120.2322 313.35922 -26.418693 24 3960 0 3497.8026 -22818.239 0 -22818.239 59514.047 5959.9746 2484.9534 2048.4798 2101.8774 313.69452 -28.748394 25 3960 0 3488.8321 -22818.254 0 -22818.254 59514.047 5948.2377 2476.5519 2041.7067 2092.8196 314.56345 -29.805345 26 3960 0 3481.6959 -22818.272 0 -22818.272 59514.047 5946.3073 2467.204 2031.5765 2100.0018 314.81436 -29.020432 27 3960 0 3480.1975 -22818.276 0 -22818.276 59514.047 5946.4815 2465.1582 2028.9529 2101.805 312.87173 -27.599731 28 3960 0 3476.8941 -22818.281 0 -22818.281 59514.047 5945.8146 2461.6295 2023.2381 2105.162 313.07401 -28.131606 29 3960 0 3476.9353 -22818.286 0 -22818.286 59514.047 5943.6985 2461.8398 2025.2676 2101.8037 313.6978 -28.832345 30 3960 0 3476.7832 -22818.29 0 -22818.29 59514.047 5943.5056 2461.3143 2025.5297 2100.972 314.14126 -28.772544 31 3960 0 3476.3534 -22818.292 0 -22818.292 59514.047 5942.642 2460.4377 2025.9805 2098.7654 315.12291 -29.373464 32 3960 0 3472.8057 -22818.299 0 -22818.299 59514.047 5938.1841 2455.9168 2024.3161 2094.3649 312.14771 -27.91771 33 3960 0 3468.0476 -22818.305 0 -22818.305 59514.047 5938.5581 2450.4679 2015.1167 2102.156 313.06326 -27.949223 34 3960 0 3465.8939 -22818.313 0 -22818.313 59514.047 5937.6385 2447.2824 2012.7607 2103.0314 311.91662 -27.437122 35 3960 0 3465.4594 -22818.32 0 -22818.32 59514.047 5937.6935 2445.7126 2012.9722 2100.223 312.66685 -28.599054 36 3960 0 3465.3407 -22818.323 0 -22818.323 59514.047 5937.8252 2445.3591 2012.8379 2099.0697 313.12147 -28.71696 37 3960 0 3463.5752 -22818.325 0 -22818.325 59514.047 5937.0869 2443.6065 2010.0321 2101.4476 312.98374 -28.190964 38 3960 0 3462.151 -22818.326 0 -22818.326 59514.047 5935.8012 2441.9928 2008.6591 2101.3167 312.74929 -28.198868 39 3960 0 3461.1321 -22818.328 0 -22818.328 59514.047 5934.6324 2440.9916 2007.7723 2100.4904 312.68338 -28.015151 40 3960 0 3456.0285 -22818.331 0 -22818.331 59514.047 5931.2788 2435.0437 2001.7629 2100.4635 312.87215 -28.450677 41 3960 0 3448.0558 -22818.339 0 -22818.339 59514.047 5922.1932 2425.6708 1996.3033 2092.6166 312.21901 -28.862709 42 3960 0 3443.2999 -22818.344 0 -22818.344 59514.047 5919.0862 2420.0617 1990.7517 2092.4761 313.19161 -29.2003 43 3960 0 3432.7266 -22818.352 0 -22818.352 59514.047 5915.4401 2406.6614 1976.0782 2096.1074 313.748 -30.163924 44 3960 0 3429.2354 -22818.358 0 -22818.358 59514.047 5913.5846 2401.4832 1972.6383 2094.0021 312.86119 -30.195472 45 3960 0 3428.9573 -22818.361 0 -22818.361 59514.047 5913.9001 2400.9414 1972.0303 2093.6264 313.43568 -30.228287 46 3960 0 3428.5052 -22818.362 0 -22818.362 59514.047 5913.9534 2399.7336 1971.8287 2092.7149 313.07136 -30.094308 47 3960 0 3428.5108 -22818.363 0 -22818.363 59514.047 5914.3457 2398.9942 1972.1926 2091.5991 312.92113 -29.661207 48 3960 0 3426.5967 -22818.364 0 -22818.364 59514.047 5915.7499 2395.5719 1968.4683 2093.8949 312.70041 -29.218314 49 3960 0 3426.1558 -22818.365 0 -22818.365 59514.047 5916.6734 2393.8386 1967.9555 2093.2605 311.18645 -28.602115 50 3960 0 3425.0793 -22818.367 0 -22818.367 59514.047 5919.0327 2391.3414 1964.8637 2095.2781 311.15327 -28.513041 51 3960 0 3424.2336 -22818.369 0 -22818.369 59514.047 5919.6056 2390.344 1962.7512 2096.8334 312.25444 -28.917426 52 3960 0 3424.5673 -22818.37 0 -22818.37 59514.047 5919.3869 2390.7301 1963.5849 2095.2464 312.20797 -28.882627 53 3960 0 3423.7253 -22818.371 0 -22818.371 59514.047 5918.6255 2390.0031 1962.5471 2094.9915 312.06098 -28.892413 54 3960 0 3422.761 -22818.371 0 -22818.371 59514.047 5916.9478 2389.2539 1962.0812 2094.0339 311.88124 -28.716317 55 3960 0 3421.5372 -22818.372 0 -22818.372 59514.047 5916.2586 2387.8698 1960.4831 2094.7763 312.06251 -28.814792 56 3960 0 3421.3769 -22818.373 0 -22818.373 59514.047 5915.4876 2387.6857 1960.9573 2093.4 312.21327 -28.98325 57 3960 0 3420.0765 -22818.374 0 -22818.374 59514.047 5914.6522 2386.1451 1959.4322 2093.1256 312.70173 -29.275395 58 3960 0 3416.7254 -22818.376 0 -22818.376 59514.047 5913.1532 2381.5658 1955.4572 2092.6947 311.79784 -28.613668 59 3960 0 3409.8926 -22818.379 0 -22818.379 59514.047 5910.6597 2373.079 1945.939 2094.7116 311.8587 -28.177782 60 3960 0 3405.4447 -22818.382 0 -22818.382 59514.047 5907.6801 2367.1571 1941.4968 2092.6752 312.97051 -28.601239 61 3960 0 3403.5642 -22818.384 0 -22818.384 59514.047 5907.1016 2363.93 1939.6611 2091.535 313.09793 -28.811279 62 3960 0 3402.8076 -22818.385 0 -22818.385 59514.047 5907.2425 2362.9014 1938.279 2092.3424 313.02128 -28.692432 63 3960 0 3402.5383 -22818.385 0 -22818.385 59514.047 5906.7414 2362.5429 1938.3306 2091.4745 312.65495 -28.508641 64 3960 0 3401.2331 -22818.386 0 -22818.386 59514.047 5905.9413 2360.5935 1937.1646 2090.3916 312.09916 -28.493782 65 3960 0 3400.5321 -22818.386 0 -22818.386 59514.047 5906.3408 2359.2886 1935.9669 2091.0201 312.23686 -28.718001 66 3960 0 3400.8699 -22818.386 0 -22818.386 59514.047 5906.7016 2359.652 1936.2563 2090.976 312.3439 -28.679371 67 3960 0 3400.7816 -22818.387 0 -22818.387 59514.047 5907.6482 2359.4264 1935.2701 2092.0287 312.72404 -28.9024 68 3960 0 3401.0747 -22818.387 0 -22818.387 59514.047 5908.5977 2359.6378 1934.9886 2092.3309 312.89733 -28.940832 69 3960 0 3401.1844 -22818.387 0 -22818.387 59514.047 5908.2829 2359.7868 1935.4836 2091.6443 312.57932 -28.692492 70 3960 0 3400.4868 -22818.387 0 -22818.387 59514.047 5907.9969 2358.9083 1934.5551 2091.9264 312.19986 -28.5096 71 3960 0 3399.8815 -22818.387 0 -22818.387 59514.047 5908.2138 2357.9632 1933.4675 2092.5404 312.08852 -28.609145 72 3960 0 3399.8296 -22818.387 0 -22818.387 59514.047 5908.5481 2357.6779 1933.2628 2092.2538 312.0211 -28.552022 73 3960 0 3399.1161 -22818.388 0 -22818.388 59514.047 5909.5 2356.5908 1931.2576 2093.0932 312.31665 -28.696603 74 3960 0 3398.0895 -22818.388 0 -22818.388 59514.047 5910.6005 2354.9125 1928.7556 2093.3037 312.12551 -28.750887 75 3960 0 3397.5879 -22818.388 0 -22818.388 59514.047 5910.4748 2354.3101 1927.9788 2093.1206 311.82782 -28.410075 76 3960 0 3397.1463 -22818.388 0 -22818.388 59514.047 5910.3201 2353.8127 1927.3061 2093.683 311.8666 -28.416285 77 3960 0 3397.044 -22818.388 0 -22818.388 59514.047 5909.952 2353.6489 1927.5312 2093.424 311.77929 -28.401521 78 3960 0 3395.8999 -22818.389 0 -22818.389 59514.047 5908.5232 2352.3164 1926.8601 2093.6238 312.07978 -28.507308 79 3960 0 3395.4298 -22818.389 0 -22818.389 59514.047 5907.4905 2351.7695 1927.0293 2092.9165 312.24559 -28.550575 80 3960 0 3395.7545 -22818.389 0 -22818.389 59514.047 5907.5491 2352.1103 1927.6041 2091.8445 312.23782 -28.510867 81 3960 0 3395.6385 -22818.389 0 -22818.389 59514.047 5907.6103 2351.9943 1927.3108 2091.9128 312.32655 -28.497224 82 3960 0 3395.2893 -22818.389 0 -22818.389 59514.047 5907.5825 2351.6249 1926.6606 2092.5562 312.3909 -28.480165 83 3960 0 3395.1512 -22818.389 0 -22818.389 59514.047 5907.5136 2351.467 1926.473 2092.7132 312.31549 -28.440145 84 3960 0 3395.2463 -22818.389 0 -22818.389 59514.047 5907.5164 2351.5559 1926.6665 2092.4356 312.24595 -28.445056 85 3960 0 3395.1268 -22818.389 0 -22818.389 59514.047 5907.5805 2351.4281 1926.3717 2092.5036 312.27775 -28.459163 86 3960 0 3394.8957 -22818.389 0 -22818.389 59514.047 5907.5847 2351.1418 1925.9607 2092.4364 312.18831 -28.365072 87 3960 0 3393.9162 -22818.39 0 -22818.39 59514.047 5907.7631 2349.9454 1924.0402 2093.2622 312.1668 -28.411534 88 3960 0 3392.4534 -22818.39 0 -22818.39 59514.047 5907.8304 2348.2556 1921.2741 2094.2026 312.10581 -28.375275 89 3960 0 3391.4813 -22818.39 0 -22818.39 59514.047 5907.6327 2347.112 1919.6991 2094.1317 311.9262 -28.196379 90 3960 0 3391.2825 -22818.39 0 -22818.39 59514.047 5907.4328 2346.6645 1919.75 2093.696 312.01002 -28.285288 91 3960 0 3390.7663 -22818.39 0 -22818.39 59514.047 5906.7132 2345.6366 1919.949 2092.5882 312.30746 -28.460925 92 3960 0 3390.3641 -22818.391 0 -22818.391 59514.047 5906.2685 2345.1526 1919.6712 2092.511 312.42027 -28.443742 93 3960 0 3390.1458 -22818.391 0 -22818.391 59514.047 5906.2875 2344.8885 1919.2615 2092.866 312.36926 -28.431383 94 3960 0 3390.0917 -22818.391 0 -22818.391 59514.047 5906.2465 2344.8326 1919.1961 2092.8906 312.32011 -28.373554 95 3960 0 3389.9111 -22818.391 0 -22818.391 59514.047 5906.2345 2344.5865 1918.9123 2093.0227 312.22621 -28.292804 96 3960 0 3389.7651 -22818.391 0 -22818.391 59514.047 5906.3358 2344.3039 1918.6557 2093.0635 312.1586 -28.275284 97 3960 0 3389.7728 -22818.391 0 -22818.391 59514.047 5906.3569 2344.2843 1918.6771 2092.9489 312.15857 -28.243787 98 3960 0 3389.7099 -22818.391 0 -22818.391 59514.047 5906.3321 2344.2748 1918.5227 2093.0809 312.32519 -28.309245 99 3960 0 3389.6972 -22818.391 0 -22818.391 59514.047 5906.2794 2344.2604 1918.552 2092.9649 312.35652 -28.33955 100 3960 0 3389.5471 -22818.391 0 -22818.391 59514.047 5906.1607 2344.0651 1918.4156 2092.8975 312.28202 -28.294586 101 3960 0 3389.4479 -22818.391 0 -22818.391 59514.047 5906.0571 2343.9568 1918.3298 2092.8584 312.24378 -28.254024 102 3960 0 3389.4093 -22818.391 0 -22818.391 59514.047 5906.0614 2343.9052 1918.2613 2092.9158 312.28624 -28.276379 103 3960 0 3389.2959 -22818.391 0 -22818.391 59514.047 5906.1149 2343.7063 1918.0666 2093.0119 312.34912 -28.333153 104 3960 0 3389.1056 -22818.391 0 -22818.391 59514.047 5906.0463 2343.4063 1917.8642 2092.899 312.32229 -28.331106 105 3960 0 3388.7455 -22818.391 0 -22818.391 59514.047 5905.8061 2342.9784 1917.452 2092.7982 312.20245 -28.236602 106 3960 0 3388.1846 -22818.391 0 -22818.391 59514.047 5905.6368 2342.2711 1916.646 2092.9629 312.12279 -28.150007 107 3960 0 3387.6088 -22818.391 0 -22818.391 59514.047 5905.575 2341.5005 1915.7511 2093.1091 312.18899 -28.133152 108 3960 0 3386.6938 -22818.391 0 -22818.391 59514.047 5905.4764 2340.3414 1914.2635 2093.2819 312.44075 -28.20842 109 3960 0 3385.7567 -22818.391 0 -22818.391 59514.047 5905.1419 2339.1577 1912.9704 2093.1426 312.48422 -28.228093 110 3960 0 3384.9458 -22818.391 0 -22818.391 59514.047 5904.749 2338.0711 1912.0174 2092.8407 312.40955 -28.174976 111 3960 0 3384.6448 -22818.392 0 -22818.392 59514.047 5904.6135 2337.6514 1911.6697 2092.9133 312.36121 -28.137043 112 3960 0 3384.4829 -22818.392 0 -22818.392 59514.047 5904.5556 2337.4609 1911.4322 2093.0831 312.32024 -28.118322 113 3960 0 3384.4867 -22818.392 0 -22818.392 59514.047 5904.5481 2337.466 1911.4459 2093.0692 312.30648 -28.110109 114 3960 0 3384.4752 -22818.392 0 -22818.392 59514.047 5904.5515 2337.4393 1911.4349 2093.0678 312.29956 -28.112155 115 3960 0 3384.4626 -22818.392 0 -22818.392 59514.047 5904.559 2337.4089 1911.4198 2093.0687 312.29897 -28.118156 116 3960 0 3384.425 -22818.392 0 -22818.392 59514.047 5904.5678 2337.3494 1911.3579 2093.0992 312.28326 -28.11139 117 3960 0 3384.351 -22818.392 0 -22818.392 59514.047 5904.5987 2337.2381 1911.2161 2093.1768 312.29236 -28.123209 118 3960 0 3384.2645 -22818.392 0 -22818.392 59514.047 5904.6429 2337.0818 1911.0687 2093.1624 312.2795 -28.124069 119 3960 0 3384.2242 -22818.392 0 -22818.392 59514.047 5904.6586 2337.0227 1910.9913 2093.116 312.2657 -28.104117 120 3960 0 3384.0672 -22818.392 0 -22818.392 59514.047 5904.7126 2336.8161 1910.673 2093.2396 312.29266 -28.109964 121 3960 0 3383.9863 -22818.392 0 -22818.392 59514.047 5904.7338 2336.7031 1910.522 2093.3196 312.31189 -28.125232 122 3960 0 3383.9825 -22818.392 0 -22818.392 59514.047 5904.7163 2336.6891 1910.5421 2093.2756 312.30327 -28.123832 123 3960 0 3383.943 -22818.392 0 -22818.392 59514.047 5904.6478 2336.6678 1910.5133 2093.2363 312.30062 -28.117786 124 3960 0 3383.9141 -22818.392 0 -22818.392 59514.047 5904.5478 2336.6627 1910.5317 2093.1347 312.29167 -28.112378 125 3960 0 3383.8681 -22818.392 0 -22818.392 59514.047 5904.5257 2336.6165 1910.4621 2093.183 312.31014 -28.116352 126 3960 0 3383.851 -22818.392 0 -22818.392 59514.047 5904.5192 2336.5947 1910.439 2093.208 312.31473 -28.112568 127 3960 0 3383.8156 -22818.392 0 -22818.392 59514.047 5904.5113 2336.544 1910.3913 2093.236 312.3154 -28.112564 128 3960 0 3383.7497 -22818.392 0 -22818.392 59514.047 5904.4847 2336.4566 1910.3078 2093.2403 312.311 -28.114666 129 3960 0 3383.7158 -22818.392 0 -22818.392 59514.047 5904.4441 2336.4125 1910.2909 2093.1997 312.29698 -28.103022 130 3960 0 3383.6622 -22818.392 0 -22818.392 59514.047 5904.4063 2336.35 1910.2301 2093.2207 312.3016 -28.096628 131 3960 0 3383.6053 -22818.392 0 -22818.392 59514.047 5904.3764 2336.2861 1910.1533 2093.2237 312.31995 -28.104667 132 3960 0 3383.5828 -22818.392 0 -22818.392 59514.047 5904.3553 2336.2611 1910.132 2093.1963 312.32403 -28.10558 133 3960 0 3383.5903 -22818.392 0 -22818.392 59514.047 5904.3534 2336.2689 1910.1487 2093.1758 312.31713 -28.101124 134 3960 0 3383.5868 -22818.392 0 -22818.392 59514.047 5904.362 2336.2596 1910.1388 2093.1694 312.31052 -28.097317 135 3960 0 3383.5707 -22818.392 0 -22818.392 59514.047 5904.3875 2336.2271 1910.0975 2093.173 312.30248 -28.09454 136 3960 0 3383.5329 -22818.392 0 -22818.392 59514.047 5904.4237 2336.166 1910.009 2093.2131 312.30116 -28.096713 137 3960 0 3383.4463 -22818.392 0 -22818.392 59514.047 5904.4756 2336.0388 1909.8245 2093.3025 312.30051 -28.097887 138 3960 0 3383.3524 -22818.392 0 -22818.392 59514.047 5904.4919 2335.9004 1909.6648 2093.3272 312.29062 -28.089816 139 3960 0 3383.2583 -22818.392 0 -22818.392 59514.047 5904.4757 2335.7593 1909.5399 2093.2693 312.28153 -28.085727 140 3960 0 3383.1891 -22818.392 0 -22818.392 59514.047 5904.4542 2335.6683 1909.4448 2093.2505 312.28357 -28.086558 141 3960 0 3383.1505 -22818.392 0 -22818.392 59514.047 5904.4403 2335.627 1909.3842 2093.2826 312.29145 -28.087083 142 3960 0 3383.13 -22818.392 0 -22818.392 59514.047 5904.431 2335.6011 1909.3578 2093.3071 312.29705 -28.085459 143 3960 0 3383.0741 -22818.392 0 -22818.392 59514.047 5904.372 2335.5455 1909.3049 2093.3274 312.31363 -28.087161 144 3960 0 3383.0265 -22818.392 0 -22818.392 59514.047 5904.294 2335.5062 1909.2792 2093.3006 312.32561 -28.087962 145 3960 0 3383.0322 -22818.392 0 -22818.392 59514.047 5904.2847 2335.5129 1909.2991 2093.2638 312.31932 -28.085421 146 3960 0 3383.028 -22818.392 0 -22818.392 59514.047 5904.2804 2335.5065 1909.297 2093.2566 312.31738 -28.085632 147 3960 0 3383.0196 -22818.392 0 -22818.392 59514.047 5904.2724 2335.4957 1909.2907 2093.247 312.31409 -28.084796 148 3960 0 3383.0086 -22818.392 0 -22818.392 59514.047 5904.2687 2335.4832 1909.2738 2093.2493 312.31336 -28.084271 149 3960 0 3382.9744 -22818.392 0 -22818.392 59514.047 5904.2821 2335.4469 1909.194 2093.2852 312.31626 -28.081061 150 3960 0 3382.9489 -22818.392 0 -22818.392 59514.047 5904.2837 2335.419 1909.144 2093.2844 312.31233 -28.074211 151 3960 0 3382.9372 -22818.392 0 -22818.392 59514.047 5904.2592 2335.3977 1909.1548 2093.2334 312.30106 -28.069809 152 3960 0 3382.9167 -22818.392 0 -22818.392 59514.047 5904.2532 2335.3675 1909.1293 2093.2407 312.30053 -28.072947 153 3960 0 3382.9044 -22818.392 0 -22818.392 59514.047 5904.2506 2335.3513 1909.1112 2093.26 312.30535 -28.077247 154 3960 0 3382.8892 -22818.392 0 -22818.392 59514.047 5904.245 2335.3312 1909.0913 2093.2748 312.31183 -28.080293 155 3960 0 3382.8722 -22818.392 0 -22818.392 59514.047 5904.2323 2335.3032 1909.081 2093.2601 312.31246 -28.078299 156 3960 0 3382.8703 -22818.392 0 -22818.392 59514.047 5904.229 2335.2985 1909.0834 2093.2433 312.30838 -28.075445 157 3960 0 3382.8574 -22818.392 0 -22818.392 59514.047 5904.2332 2335.2883 1909.0506 2093.2669 312.3135 -28.07775 158 3960 0 3382.8428 -22818.392 0 -22818.392 59514.047 5904.2303 2335.2706 1909.0276 2093.2714 312.31273 -28.075962 159 3960 0 3382.7706 -22818.392 0 -22818.392 59514.047 5904.2172 2335.1681 1908.9264 2093.2797 312.30567 -28.066981 160 3960 0 3382.6854 -22818.392 0 -22818.392 59514.047 5904.2001 2335.0568 1908.7993 2093.2849 312.30109 -28.059991 161 3960 0 3382.6768 -22818.392 0 -22818.392 59514.047 5904.1907 2335.0583 1908.7814 2093.2737 312.30528 -28.064393 162 3960 0 3382.665 -22818.392 0 -22818.392 59514.047 5904.1842 2335.0447 1908.7663 2093.2786 312.30961 -28.067854 163 3960 0 3382.634 -22818.392 0 -22818.392 59514.047 5904.1706 2334.9936 1908.738 2093.2928 312.31384 -28.068413 164 3960 0 3382.6249 -22818.392 0 -22818.392 59514.047 5904.1625 2334.98 1908.7324 2093.2851 312.31453 -28.067584 165 3960 0 3382.6274 -22818.392 0 -22818.392 59514.047 5904.1628 2334.9871 1908.7322 2093.2769 312.31479 -28.068912 166 3960 0 3382.6274 -22818.392 0 -22818.392 59514.047 5904.1637 2334.9878 1908.7306 2093.2689 312.31242 -28.067754 167 3960 0 3382.6213 -22818.392 0 -22818.392 59514.047 5904.1655 2334.9809 1908.7176 2093.2711 312.311 -28.066386 168 3960 0 3382.6114 -22818.392 0 -22818.392 59514.047 5904.1649 2334.969 1908.7002 2093.2871 312.31307 -28.066847 169 3960 0 3382.5989 -22818.392 0 -22818.392 59514.047 5904.1592 2334.9514 1908.6861 2093.2919 312.3133 -28.066889 170 3960 0 3382.5849 -22818.392 0 -22818.392 59514.047 5904.1509 2334.9296 1908.6741 2093.2776 312.31309 -28.067408 171 3960 0 3382.5648 -22818.392 0 -22818.392 59514.047 5904.1475 2334.9047 1908.6423 2093.2795 312.31395 -28.066343 172 3960 0 3382.5285 -22818.392 0 -22818.392 59514.047 5904.1334 2334.8564 1908.5957 2093.2457 312.30523 -28.061552 173 3960 0 3382.4101 -22818.392 0 -22818.392 59514.047 5904.1195 2334.7082 1908.4027 2093.2781 312.31236 -28.062432 174 3960 0 3382.2292 -22818.392 0 -22818.392 59514.047 5904.0893 2334.4803 1908.1179 2093.332 312.31591 -28.05367 175 3960 0 3382.1354 -22818.392 0 -22818.392 59514.047 5904.0532 2334.355 1907.998 2093.3167 312.30332 -28.042992 176 3960 0 3382.0894 -22818.392 0 -22818.392 59514.047 5904.0297 2334.2885 1907.95 2093.3264 312.31161 -28.050002 177 3960 0 3382.0842 -22818.392 0 -22818.392 59514.047 5904.0102 2334.2733 1907.9692 2093.291 312.30836 -28.047114 178 3960 0 3382.0778 -22818.392 0 -22818.392 59514.047 5904.0126 2334.2655 1907.9553 2093.3035 312.31145 -28.047619 179 3960 0 3382.0718 -22818.392 0 -22818.392 59514.047 5904.0143 2334.2598 1907.9414 2093.3153 312.31397 -28.049678 180 3960 0 3382.0727 -22818.392 0 -22818.392 59514.047 5904.0139 2334.262 1907.9423 2093.3124 312.31323 -28.049269 181 3960 0 3382.0735 -22818.392 0 -22818.392 59514.047 5904.0142 2334.2631 1907.9431 2093.3102 312.31281 -28.048411 182 3960 0 3382.0719 -22818.392 0 -22818.392 59514.047 5904.0143 2334.2617 1907.9399 2093.3118 312.31321 -28.048489 183 3960 0 3382.0726 -22818.392 0 -22818.392 59514.047 5904.0133 2334.2634 1907.9412 2093.3089 312.31264 -28.046987 184 3960 0 3382.0668 -22818.392 0 -22818.392 59514.047 5904.0137 2334.2577 1907.9291 2093.3184 312.31479 -28.046952 185 3960 0 3382.0605 -22818.392 0 -22818.392 59514.047 5904.0109 2334.2515 1907.9193 2093.3227 312.31611 -28.046503 186 3960 0 3382.0588 -22818.392 0 -22818.392 59514.047 5904.0077 2334.2498 1907.9188 2093.3192 312.31608 -28.045756 187 3960 0 3382.0565 -22818.392 0 -22818.392 59514.047 5904.0072 2334.2468 1907.9154 2093.3206 312.31673 -28.045994 188 3960 0 3382.0565 -22818.392 0 -22818.392 59514.047 5904.0072 2334.2468 1907.9154 2093.3206 312.31673 -28.045994 Loop time of 23.2735 on 2 procs for 188 steps with 3960 atoms 100.0% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22815.1131997459 -22818.3916346103 -22818.3916346103 Force two-norm initial, final = 5.1433029 0.00028936847 Force max component initial, final = 0.6136925 2.1246427e-05 Final line search alpha, max atom move = 0.125 2.6558033e-06 Iterations, force evaluations = 188 801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.954 | 23.075 | 23.197 | 2.5 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043285 | 0.16393 | 0.28458 | 29.8 | 0.70 Output | 0.0080977 | 0.009236 | 0.010374 | 1.2 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02525 | | | 0.11 Nlocal: 1980 ave 1980 max 1980 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 5551.5 ave 5552 max 5551 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: 277212 ave 277212 max 277212 min Histogram: 2 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554424 Ave neighs/atom = 140.00606 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 ghost atom cutoff = 8 binsize = 4, bins = 13 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 : 188 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) = 5.382 | 5.382 | 5.382 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 188 3960 0 3382.0565 -22818.392 0 -22818.392 59514.047 5904.0072 2334.2468 1907.9154 2093.3206 312.31673 -28.045994 189 3960 0 2883.5747 -22818.42 0 -22818.42 59524.275 5342.9194 1864.7135 1443.0911 2089.6288 247.51944 -40.055393 190 3960 0 2414.2897 -22818.444 0 -22818.444 59533.912 4806.5648 1426.3836 1009.9207 2085.7883 191.30647 -48.825 191 3960 0 1977.7949 -22818.465 0 -22818.465 59542.883 4297.9846 1023.0901 612.31007 2081.7321 143.58592 -54.435215 192 3960 0 1578.0622 -22818.483 0 -22818.483 59551.101 3820.5418 659.06771 254.57714 2077.3746 104.15728 -57.024133 193 3960 0 1219.3101 -22818.498 0 -22818.498 59558.479 3377.8114 338.80857 -58.689791 2072.6049 72.67179 -56.808508 194 3960 0 905.7162 -22818.512 0 -22818.512 59564.925 2973.3402 66.751074 -322.94264 2067.2774 48.588852 -54.106975 195 3960 0 640.90069 -22818.525 0 -22818.525 59570.365 2610.2131 -153.27857 -534.23248 2061.2018 31.138342 -49.360349 196 3960 0 427.13447 -22818.537 0 -22818.537 59574.748 2290.3891 -318.91929 -690.06644 2054.1323 19.308801 -43.13761 197 3960 0 264.34357 -22818.549 0 -22818.549 59578.074 2013.8634 -430.34565 -790.487 2045.7608 11.889922 -36.110928 198 3960 0 149.21304 -22818.561 0 -22818.561 59580.412 1777.9128 -491.22835 -839.04535 2035.7162 7.5923747 -28.984911 199 3960 0 74.937189 -22818.573 0 -22818.573 59581.902 1576.8849 -508.99638 -843.07691 2023.5715 5.2319383 -22.384486 200 3960 0 32.102231 -22818.585 0 -22818.585 59582.739 1402.94 -493.88152 -812.75175 2008.8512 3.90602 -16.740865 201 3960 0 10.578789 -22818.596 0 -22818.596 59583.133 1247.6481 -456.88157 -759.03019 1991.0236 3.0665235 -12.235016 202 3960 0 1.7853047 -22818.608 0 -22818.608 59583.264 1107.561 -408.91503 -693.29003 1970.0422 2.4734321 -8.9187269 203 3960 0 -0.8876522 -22818.617 0 -22818.617 59583.273 987.11657 -361.3462 -628.43333 1947.3891 2.0557783 -6.7258557 204 3960 0 -1.5697351 -22818.626 0 -22818.626 59583.244 880.7908 -317.56434 -567.93566 1923.2045 1.745335 -5.2282367 205 3960 0 -1.6419835 -22818.634 0 -22818.634 59583.206 785.97575 -278.30106 -512.60064 1897.6281 1.5048318 -4.1624019 206 3960 0 -1.5520657 -22818.641 0 -22818.641 59583.167 701.13471 -243.43255 -462.35836 1870.7904 1.3111843 -3.3690715 207 3960 0 -1.437407 -22818.648 0 -22818.648 59583.13 625.1583 -212.59179 -416.87873 1842.8102 1.1501327 -2.7523834 208 3960 0 -1.3353258 -22818.654 0 -22818.654 59583.095 557.1385 -185.36955 -375.77492 1813.7956 1.0128212 -2.2545916 209 3960 0 -1.2524001 -22818.66 0 -22818.66 59583.062 496.2863 -161.37605 -338.66746 1783.8441 0.89366164 -1.8406787 210 3960 0 -1.18669 -22818.666 0 -22818.666 59583.031 441.89876 -140.25669 -305.20214 1753.044 0.7890315 -1.489113 211 3960 0 -1.1345249 -22818.671 0 -22818.671 59583.001 393.34306 -121.69342 -275.05321 1721.4754 0.69648992 -1.1863165 212 3960 0 -1.092429 -22818.675 0 -22818.675 59582.972 350.04691 -105.40201 -247.92219 1689.2109 0.61430744 -0.92339693 213 3960 0 -1.0575374 -22818.68 0 -22818.68 59582.945 311.4915 -91.128508 -223.5356 1656.3167 0.54118877 -0.69423072 214 3960 0 -1.0276121 -22818.685 0 -22818.685 59582.918 277.20575 -78.645919 -201.64267 1622.8528 0.47610957 -0.49435162 215 3960 0 -1.0009491 -22818.689 0 -22818.689 59582.893 246.76155 -67.751149 -182.01325 1588.874 0.41822189 -0.32029901 216 3960 0 -0.97627593 -22818.693 0 -22818.693 59582.868 219.76951 -58.262404 -164.43593 1554.4301 0.36679658 -0.16924212 217 3960 0 -0.95266071 -22818.697 0 -22818.697 59582.843 195.87533 -50.016888 -148.71643 1519.5665 0.32118981 -0.038771813 218 3960 0 -0.92943993 -22818.701 0 -22818.701 59582.819 174.75661 -42.868818 -134.67611 1484.3248 0.28082394 0.073231214 219 3960 0 -0.90615859 -22818.704 0 -22818.704 59582.796 156.11996 -36.687672 -122.15076 1448.7427 0.24517578 0.16866468 220 3960 0 -0.88251805 -22818.708 0 -22818.708 59582.773 139.69852 -31.356635 -110.98944 1412.8548 0.21376858 0.24924744 221 3960 0 -0.858342 -22818.711 0 -22818.711 59582.75 125.24968 -26.771256 -101.05345 1376.6925 0.18616539 0.31654179 222 3960 0 -0.83354151 -22818.715 0 -22818.715 59582.728 112.55307 -22.838217 -92.215478 1340.2843 0.16196781 0.37197671 223 3960 0 -0.80809717 -22818.718 0 -22818.718 59582.707 101.40872 -19.474274 -84.358734 1303.6563 0.14081038 0.41685643 224 3960 0 -0.78203239 -22818.721 0 -22818.721 59582.685 91.635412 -16.605271 -77.376238 1266.8322 0.12235956 0.45237123 225 3960 0 -0.75540242 -22818.724 0 -22818.724 59582.664 83.06921 -14.165277 -71.17014 1229.8334 0.10630792 0.4796048 226 3960 0 -0.72829102 -22818.727 0 -22818.727 59582.643 75.562042 -12.09582 -65.651095 1192.6794 0.092382913 0.49954465 227 3960 0 -0.70079029 -22818.73 0 -22818.73 59582.623 68.980473 -10.345156 -60.737689 1155.3877 0.080330391 0.51308369 228 3960 0 -0.67300043 -22818.733 0 -22818.733 59582.603 63.204543 -8.8676382 -56.355906 1117.9741 0.069922433 0.52103047 229 3960 0 -0.64501861 -22818.735 0 -22818.735 59582.583 58.1267 -7.6231167 -52.438639 1080.453 0.060953493 0.52411409 230 3960 0 -0.61693982 -22818.738 0 -22818.738 59582.563 53.65081 -6.5764068 -48.925222 1042.8372 0.053237339 0.52298838 231 3960 0 -0.58885469 -22818.74 0 -22818.74 59582.544 49.691235 -5.6967985 -45.761001 1005.1379 0.046609322 0.51823943 232 3960 0 -0.56084952 -22818.743 0 -22818.743 59582.525 46.171976 -4.9576103 -42.896914 967.36554 0.040917234 0.51038772 233 3960 0 -0.53299889 -22818.745 0 -22818.745 59582.506 43.025871 -4.3357652 -40.289103 929.529 0.036031155 0.4998967 234 3960 0 -0.50537585 -22818.747 0 -22818.747 59582.487 40.193842 -3.8114271 -37.898542 891.63628 0.0318327 0.48717427 235 3960 0 -0.47803829 -22818.749 0 -22818.749 59582.469 37.624192 -3.3676308 -35.690676 853.69441 0.028219643 0.47258028 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0.5569365 0.079708179 0.1457822 533 3960 0 0.45477053 -22818.774 0 -22818.774 59582.14 0.45407271 0.52016795 0.39007092 0.45545538 -0.27326463 0.063521291 534 3960 0 0.31253372 -22818.774 0 -22818.774 59582.143 0.07485967 0.89013746 -0.027395958 0.30308439 0.24394533 0.048901847 535 3960 0 -1.33739 -22818.774 0 -22818.774 59582.177 -1.7610156 -0.33791707 -1.9132373 0.00045042232 -0.42170213 -0.42639941 536 3960 0 -2.3773554 -22818.774 0 -22818.774 59582.199 -3.0555979 -0.83842924 -3.2380392 -0.60281493 -0.66106591 -0.69576926 537 3960 0 0.4680084 -22818.774 0 -22818.774 59582.139 -0.29809589 2.1145208 -0.41239975 -1.20255 0.76955163 0.098393801 538 3960 0 2.5979563 -22818.774 0 -22818.774 59582.095 2.083786 3.6693926 2.0406902 -1.7988626 -0.17668871 0.34424385 539 3960 0 -1.455774 -22818.774 0 -22818.774 59582.179 -1.4754705 -1.5974157 -1.2944357 -2.3980434 -0.79391127 0.17351717 540 3960 0 -1.9137912 -22818.774 0 -22818.774 59582.188 -1.6432222 -2.8398499 -1.2583015 -2.6880037 0.52802963 0.23145536 541 3960 0 2.5633955 -22818.774 0 -22818.774 59582.095 3.0985548 1.0241036 3.5675279 -2.8665627 0.28213135 -0.47839524 542 3960 0 3.8434633 -22818.774 0 -22818.774 59582.068 4.6357582 1.8002451 5.0943867 -3.0667661 -1.9308278 -1.4703567 543 3960 0 -8.2779544 -22818.774 0 -22818.774 59582.319 -7.4707887 -10.604069 -6.7590053 -3.5311885 2.5898921 1.4172578 544 3960 0 -30.083564 -22818.774 0 -22818.774 59582.771 -30.01758 -30.608975 -29.624137 -6.0831997 4.0100323 9.7085206 545 3960 0 3.9093721 -22818.774 0 -22818.774 59582.064 2.5482279 7.7748218 1.4050667 -10.752104 -11.324278 7.6945727 546 3960 0 17.84028 -22818.774 0 -22818.774 59581.774 15.420306 23.12041 14.980125 -12.89554 4.2333701 3.3440076 547 3960 0 2.7677732 -22818.774 0 -22818.774 59582.085 0.39598682 7.5099017 0.39743115 -13.417319 3.6285992 -2.7205695 548 3960 0 0.48929546 -22818.774 0 -22818.774 59582.133 -1.5131513 4.5272636 -1.5462259 -13.118793 -0.33726001 -2.0860186 549 3960 0 -1.1741404 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-3.4958956 -2.8076175 -3.6794766 -0.46466839 0.067502679 -0.91781673 558 3960 0 -0.96038386 -22818.774 0 -22818.774 59582.167 -1.0917124 -0.48635059 -1.3030886 -0.16257655 0.13896444 -0.5913155 559 3960 0 -0.015089139 -22818.774 0 -22818.774 59582.147 -0.11605959 0.37660479 -0.30581262 -0.15845166 0.013617609 -0.24390686 560 3960 0 0.02036443 -22818.774 0 -22818.774 59582.146 -0.033656171 0.24259285 -0.14784339 -0.14719888 0.035827388 0.13022574 561 3960 0 -0.13993515 -22818.774 0 -22818.774 59582.15 -0.041558835 -0.5007641 0.12251747 -0.067336332 -0.57225211 -0.37423126 562 3960 0 -0.18496787 -22818.774 0 -22818.774 59582.151 0.055907563 -1.1508886 0.54007744 0.021353256 -0.42577535 -0.55007994 563 3960 0 -0.026651672 -22818.774 0 -22818.774 59582.147 0.17368511 -0.87366131 0.62002118 0.016425202 0.15471414 -0.14435357 564 3960 0 0.1528665 -22818.774 0 -22818.774 59582.144 0.21500416 -0.11205929 0.35565463 -0.010972942 -0.21346341 0.24643357 565 3960 0 -0.17780458 -22818.774 0 -22818.774 59582.151 -0.2988851 0.22860412 -0.46313275 -0.033474425 0.33237755 0.26469523 566 3960 0 -0.17780458 -22818.774 0 -22818.774 59582.151 -0.2988851 0.22860412 -0.46313275 -0.033474425 0.33237755 0.26469523 Loop time of 60.8802 on 2 procs for 378 steps with 3960 atoms 100.0% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22818.3916346103 -22818.7744465986 -22818.7744465986 Force two-norm initial, final = 256.63844 0.071750342 Force max component initial, final = 219.30877 0.055587573 Final line search alpha, max atom move = 2.8095521e-06 1.5617618e-07 Iterations, force evaluations = 378 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.029 | 60.275 | 60.521 | 3.2 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089765 | 0.33314 | 0.57651 | 42.2 | 0.55 Output | 0.014042 | 0.015963 | 0.017884 | 1.5 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2564 | | | 0.42 Nlocal: 1980 ave 1980 max 1980 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 5486.5 ave 5487 max 5486 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: 277104 ave 277104 max 277104 min Histogram: 2 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554208 Ave neighs/atom = 139.95152 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:01:24