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 (51.768705 79.289984 14.935664) with tilt (0 -0.35994296 0) 1 by 2 by 1 MPI processor grid reading atoms ... 5616 atoms reading velocities ... 5616 velocities read_data CPU = 0.021 seconds Changing box ... triclinic box = (0 0 0) to (51.768705 79.289984 14.935664) with tilt (0 -0.35994296 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_020840179467_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 25 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) = 5.44 | 5.44 | 5.44 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 5616 0 3203.8901 -24967.294 0 -24967.294 61307.013 5204.8815 2554.5852 1852.2035 1689.9635 45.567567 -20.61321 1 5616 0 3125.7964 -24967.671 0 -24967.671 61307.013 5177.9826 2480.287 1719.1196 1752.9666 47.728854 -23.785207 2 5616 0 3093.162 -24967.891 0 -24967.891 61307.013 5156.7963 2441.3602 1681.3294 1779.8679 54.119983 -36.448661 3 5616 0 3065.7695 -24968.06 0 -24968.06 61307.013 5144.589 2408.7454 1643.9742 1810.4106 59.488017 -42.791141 4 5616 0 3045.1787 -24968.194 0 -24968.194 61307.013 5113.8416 2381.7765 1639.9181 1813.5189 65.194194 -47.667201 5 5616 0 3031.0784 -24968.311 0 -24968.311 61307.013 5083.0823 2357.1122 1653.0407 1813.101 70.925105 -53.549149 6 5616 0 2999.5934 -24968.424 0 -24968.424 61307.013 5069.4841 2323.5262 1605.7698 1850.0072 75.893249 -55.830987 7 5616 0 2979.009 -24968.51 0 -24968.51 61307.013 5052.2326 2295.864 1588.9303 1867.984 79.639185 -58.445031 8 5616 0 2965.1392 -24968.591 0 -24968.591 61307.013 5023.3425 2269.3766 1602.6984 1868.9894 82.765928 -60.383097 9 5616 0 2951.9115 -24968.629 0 -24968.629 61307.013 5004.8608 2244.9044 1605.9694 1878.1524 85.088456 -61.703828 10 5616 0 2928.598 -24968.71 0 -24968.71 61307.013 4995.8793 2215.4358 1574.4788 1902.474 85.257191 -62.623614 11 5616 0 2920.3334 -24968.742 0 -24968.742 61307.013 4991.9231 2205.9734 1563.1038 1912.7443 84.622181 -63.476062 12 5616 0 2915.5491 -24968.773 0 -24968.773 61307.013 4985.6857 2196.2348 1564.7269 1910.206 81.83093 -65.179141 13 5616 0 2909.4868 -24968.798 0 -24968.798 61307.013 4980.8301 2184.7457 1562.8847 1912.4611 78.205322 -66.878086 14 5616 0 2895.7546 -24968.851 0 -24968.851 61307.013 4972.373 2159.7809 1555.1099 1923.8702 70.640653 -70.790586 15 5616 0 2886.3098 -24968.892 0 -24968.892 61307.013 4968.9262 2143.1835 1546.8196 1930.1709 67.501408 -72.876972 16 5616 0 2883.0044 -24968.907 0 -24968.907 61307.013 4968.7607 2136.7949 1543.4578 1932.8195 66.702372 -73.626057 17 5616 0 2878.374 -24968.919 0 -24968.919 61307.013 4972.718 2124.3547 1538.0493 1942.7752 65.506505 -75.799309 18 5616 0 2871.3407 -24968.937 0 -24968.937 61307.013 4978.9606 2103.0448 1532.0167 1956.2627 63.464977 -79.188378 19 5616 0 2865.7814 -24968.963 0 -24968.963 61307.013 4977.4029 2089.8667 1530.0747 1958.0147 62.522437 -80.939164 20 5616 0 2862.0089 -24968.981 0 -24968.981 61307.013 4974.1101 2078.9754 1532.9413 1960.447 61.631724 -84.141977 21 5616 0 2854.6379 -24968.998 0 -24968.998 61307.013 4971.8022 2062.7024 1529.4091 1969.2974 61.206839 -88.570469 22 5616 0 2843.0994 -24969.031 0 -24969.031 61307.013 4970.6466 2039.2008 1519.4508 1981.0183 61.127007 -93.614951 23 5616 0 2833.2646 -24969.058 0 -24969.058 61307.013 4970.4208 2019.8707 1509.5022 1995.1009 61.547312 -98.567909 24 5616 0 2814.8262 -24969.091 0 -24969.091 61307.013 4973.8467 1979.5423 1491.0896 2025.3178 62.15228 -108.22863 25 5616 0 2797.9443 -24969.137 0 -24969.137 61307.013 4969.3931 1939.2307 1485.209 2050.8815 62.028766 -115.75701 26 5616 0 2792.7523 -24969.169 0 -24969.169 61307.013 4962.5458 1927.6236 1488.0877 2053.1065 61.453845 -117.06015 27 5616 0 2790.7471 -24969.177 0 -24969.177 61307.013 4962.4392 1923.615 1486.187 2054.947 60.93406 -116.84226 28 5616 0 2789.1938 -24969.183 0 -24969.183 61307.013 4962.0491 1919.5795 1485.9528 2056.3538 59.859914 -116.45832 29 5616 0 2786.5981 -24969.188 0 -24969.188 61307.013 4963.0906 1912.7923 1483.9113 2058.9891 58.809514 -115.52048 30 5616 0 2781.9453 -24969.194 0 -24969.194 61307.013 4964.4225 1900.4281 1480.9852 2064.8949 56.250505 -113.73123 31 5616 0 2781.0553 -24969.197 0 -24969.197 61307.013 4963.5121 1898.594 1481.0599 2065.5527 55.791522 -113.70384 32 5616 0 2778.1361 -24969.205 0 -24969.205 61307.013 4961.9258 1894.2422 1478.2402 2069.0158 55.757604 -113.82228 33 5616 0 2776.1083 -24969.209 0 -24969.209 61307.013 4959.6429 1892.3817 1476.3002 2072.8332 55.383687 -114.28635 34 5616 0 2774.3086 -24969.216 0 -24969.216 61307.013 4956.7434 1890.3175 1475.865 2075.6569 54.716459 -114.94039 35 5616 0 2773.2429 -24969.22 0 -24969.22 61307.013 4956.0563 1888.1582 1475.5142 2077.0732 54.564649 -115.23888 36 5616 0 2771.4651 -24969.224 0 -24969.224 61307.013 4955.6921 1883.8409 1474.8623 2080.4385 53.420179 -115.84613 37 5616 0 2765.3256 -24969.234 0 -24969.234 61307.013 4955.3185 1869.0898 1471.5687 2092.3535 50.571276 -117.14822 38 5616 0 2751.4501 -24969.25 0 -24969.25 61307.013 4953.001 1836.9582 1464.3911 2126.6902 42.954792 -121.03678 39 5616 0 2736.1001 -24969.278 0 -24969.278 61307.013 4947.3646 1804.1405 1456.7953 2164.8786 34.621705 -124.87714 40 5616 0 2719.7437 -24969.315 0 -24969.315 61307.013 4941.2899 1767.8725 1450.0687 2203.2219 28.030978 -128.10332 41 5616 0 2713.274 -24969.335 0 -24969.335 61307.013 4936.1426 1758.2498 1445.4296 2211.9097 27.053997 -128.03184 42 5616 0 2709.7733 -24969.345 0 -24969.345 61307.013 4931.9854 1755.7807 1441.5538 2211.9141 27.240263 -126.3453 43 5616 0 2707.8114 -24969.35 0 -24969.35 61307.013 4929.3583 1753.8604 1440.2156 2211.473 27.754999 -125.07749 44 5616 0 2704.8439 -24969.352 0 -24969.352 61307.013 4924.9711 1751.5707 1437.9898 2212.1225 27.549871 -122.24491 45 5616 0 2701.9765 -24969.354 0 -24969.354 61307.013 4921.7629 1748.6087 1435.5579 2212.9499 27.700568 -119.47871 46 5616 0 2701.5785 -24969.355 0 -24969.355 61307.013 4922.3205 1747.4877 1434.9274 2213.3996 27.645926 -119.1373 47 5616 0 2701.0429 -24969.356 0 -24969.356 61307.013 4922.7925 1746.1293 1434.207 2214.3114 27.195122 -118.26873 48 5616 0 2700.2206 -24969.357 0 -24969.357 61307.013 4923.3365 1743.7557 1433.5695 2215.8121 26.785433 -116.55261 49 5616 0 2698.3125 -24969.359 0 -24969.359 61307.013 4922.4181 1739.5011 1433.0182 2219.9547 25.646237 -111.43046 50 5616 0 2696.146 -24969.361 0 -24969.361 61307.013 4921.1053 1735.5863 1431.7465 2224.4496 25.100239 -106.17457 51 5616 0 2690.745 -24969.366 0 -24969.366 61307.013 4916.9123 1727.6666 1427.6559 2234.3818 24.208476 -94.060272 52 5616 0 2685.3996 -24969.37 0 -24969.37 61307.013 4912.8171 1719.6546 1423.7269 2243.8037 23.976322 -81.890802 53 5616 0 2679.0152 -24969.374 0 -24969.374 61307.013 4907.4474 1710.0508 1419.5474 2255.9953 23.267211 -66.172228 54 5616 0 2675.8826 -24969.376 0 -24969.376 61307.013 4905.0539 1704.526 1418.0679 2262.621 22.665415 -58.431313 55 5616 0 2672.0558 -24969.38 0 -24969.38 61307.013 4903.0331 1696.7786 1416.3558 2270.9657 21.852617 -49.307003 56 5616 0 2669.5635 -24969.382 0 -24969.382 61307.013 4902.6409 1690.7655 1415.2842 2276.5438 20.889481 -42.731031 57 5616 0 2666.3995 -24969.383 0 -24969.383 61307.013 4902.8319 1682.5244 1413.8423 2283.9511 20.109936 -33.502423 58 5616 0 2665 -24969.385 0 -24969.385 61307.013 4902.3554 1679.4758 1413.1689 2286.9506 19.89874 -29.486576 59 5616 0 2664.7391 -24969.386 0 -24969.386 61307.013 4901.2263 1679.7316 1413.2595 2286.8227 19.899515 -28.444383 60 5616 0 2664.5185 -24969.387 0 -24969.387 61307.013 4900.6013 1679.8073 1413.1469 2286.4743 20.155973 -27.804999 61 5616 0 2664.3468 -24969.387 0 -24969.387 61307.013 4900.6452 1679.6119 1412.7832 2286.0895 20.151047 -27.558766 62 5616 0 2664.1703 -24969.388 0 -24969.388 61307.013 4900.5974 1679.5253 1412.3882 2285.1735 20.153023 -26.764339 63 5616 0 2663.7774 -24969.389 0 -24969.389 61307.013 4900.4297 1679.303 1411.5994 2283.4065 20.261428 -25.20621 64 5616 0 2663.6264 -24969.39 0 -24969.39 61307.013 4900.4434 1679.0935 1411.3424 2281.2505 20.338293 -23.563395 65 5616 0 2663.6884 -24969.391 0 -24969.391 61307.013 4900.5963 1678.797 1411.6719 2280.5154 20.35695 -23.236681 66 5616 0 2663.6495 -24969.391 0 -24969.391 61307.013 4901.0514 1678.2831 1411.6139 2279.971 20.519449 -22.882095 67 5616 0 2663.5667 -24969.391 0 -24969.391 61307.013 4901.548 1677.7687 1411.3832 2279.6502 20.757968 -22.260444 68 5616 0 2663.5536 -24969.392 0 -24969.392 61307.013 4902.1059 1677.1835 1411.3713 2279.1658 21.290676 -21.175188 69 5616 0 2663.5506 -24969.392 0 -24969.392 61307.013 4902.1097 1677.0702 1411.4719 2278.887 21.512031 -20.746049 70 5616 0 2663.4587 -24969.392 0 -24969.392 61307.013 4901.8052 1677.1992 1411.3718 2278.658 21.650125 -20.318344 71 5616 0 2663.2943 -24969.392 0 -24969.392 61307.013 4901.3546 1677.3741 1411.1543 2278.463 21.927013 -19.683706 72 5616 0 2663.0264 -24969.393 0 -24969.393 61307.013 4900.8848 1677.5093 1410.6852 2278.2756 22.289246 -18.526592 73 5616 0 2662.4024 -24969.393 0 -24969.393 61307.013 4900.5543 1677.1506 1409.5022 2278.0183 22.959022 -16.358485 74 5616 0 2660.8505 -24969.394 0 -24969.394 61307.013 4899.6799 1675.2808 1407.5909 2275.966 25.338174 -8.8174049 75 5616 0 2659.4059 -24969.396 0 -24969.396 61307.013 4898.9179 1673.2768 1406.0229 2273.7419 27.194058 -1.7098503 76 5616 0 2657.563 -24969.397 0 -24969.397 61307.013 4898.3333 1670.4631 1403.8927 2271.3232 29.467658 6.2741713 77 5616 0 2655.2409 -24969.398 0 -24969.398 61307.013 4898.1181 1666.2388 1401.3658 2268.4216 32.177989 16.87563 78 5616 0 2654.668 -24969.398 0 -24969.398 61307.013 4898.0118 1665.3804 1400.6117 2268.1409 32.543367 18.992953 79 5616 0 2654.1012 -24969.399 0 -24969.399 61307.013 4897.6186 1664.8275 1399.8576 2268.1671 32.838075 20.555441 80 5616 0 2653.4788 -24969.399 0 -24969.399 61307.013 4896.9841 1664.1849 1399.2673 2268.2099 32.874298 22.620394 81 5616 0 2652.9726 -24969.399 0 -24969.399 61307.013 4896.5149 1663.6191 1398.7837 2268.4838 32.83339 24.383493 82 5616 0 2652.705 -24969.399 0 -24969.399 61307.013 4896.268 1663.1436 1398.7032 2268.7365 32.630066 25.823023 83 5616 0 2652.1315 -24969.4 0 -24969.4 61307.013 4895.8485 1662.0588 1398.4873 2269.8121 32.025959 29.158769 84 5616 0 2651.5443 -24969.4 0 -24969.4 61307.013 4895.5765 1660.942 1398.1143 2271.1215 31.427836 32.675649 85 5616 0 2651.4303 -24969.4 0 -24969.4 61307.013 4895.5299 1660.9012 1397.8597 2271.348 31.463809 32.887995 86 5616 0 2651.3059 -24969.4 0 -24969.4 61307.013 4895.3464 1660.9134 1397.6578 2271.5359 31.520966 33.12958 87 5616 0 2651.2735 -24969.4 0 -24969.4 61307.013 4895.2117 1660.9131 1397.6956 2271.5138 31.545511 33.269303 88 5616 0 2651.0893 -24969.4 0 -24969.4 61307.013 4894.8229 1660.8895 1397.5555 2271.6857 31.643754 33.950923 89 5616 0 2650.8528 -24969.401 0 -24969.401 61307.013 4894.3331 1660.8655 1397.3597 2271.956 31.758292 34.766285 90 5616 0 2650.8172 -24969.401 0 -24969.401 61307.013 4894.2988 1660.8251 1397.3277 2272.0568 31.755007 34.895485 91 5616 0 2650.7412 -24969.401 0 -24969.401 61307.013 4894.274 1660.7091 1397.2405 2272.2799 31.743208 35.27401 92 5616 0 2650.6246 -24969.401 0 -24969.401 61307.013 4894.1424 1660.5815 1397.1498 2272.528 31.751944 35.837238 93 5616 0 2650.4676 -24969.401 0 -24969.401 61307.013 4893.8038 1660.3912 1397.2079 2272.8681 31.809102 36.97455 94 5616 0 2650.1216 -24969.401 0 -24969.401 61307.013 4893.1859 1660.1288 1397.0501 2273.6 31.917883 38.968687 95 5616 0 2649.647 -24969.401 0 -24969.401 61307.013 4892.5236 1659.9409 1396.4765 2274.5374 32.038161 40.976723 96 5616 0 2649.5227 -24969.401 0 -24969.401 61307.013 4892.3353 1659.9241 1396.3086 2274.7937 32.081481 41.5994 97 5616 0 2649.5101 -24969.401 0 -24969.401 61307.013 4892.2091 1659.9691 1396.3522 2274.768 32.104463 41.860968 98 5616 0 2649.4236 -24969.401 0 -24969.401 61307.013 4892.0034 1660.0598 1396.2075 2274.8435 32.159279 42.416992 99 5616 0 2649.3762 -24969.401 0 -24969.401 61307.013 4891.8922 1660.0771 1396.1594 2274.9323 32.180276 42.74239 100 5616 0 2649.2793 -24969.401 0 -24969.401 61307.013 4891.648 1660.0539 1396.1361 2275.0875 32.228897 43.671069 101 5616 0 2648.9038 -24969.401 0 -24969.401 61307.013 4890.8204 1660.0387 1395.8524 2275.6439 32.382632 46.723893 102 5616 0 2648.4569 -24969.401 0 -24969.401 61307.013 4889.9398 1660.0551 1395.376 2276.2232 32.553645 49.867593 103 5616 0 2648.3786 -24969.401 0 -24969.401 61307.013 4889.8028 1660.0418 1395.2911 2276.2303 32.621083 50.458626 104 5616 0 2648.3171 -24969.401 0 -24969.401 61307.013 4889.6961 1660.0359 1395.2194 2276.1715 32.692713 50.745459 105 5616 0 2648.2683 -24969.401 0 -24969.401 61307.013 4889.6153 1660.0417 1395.1479 2276.1518 32.765619 50.994941 106 5616 0 2648.2263 -24969.401 0 -24969.401 61307.013 4889.5183 1660.0655 1395.0951 2276.1911 32.825846 51.193776 107 5616 0 2648.1673 -24969.402 0 -24969.402 61307.013 4889.3765 1660.0662 1395.0594 2276.2007 32.926855 51.578786 108 5616 0 2648.0436 -24969.402 0 -24969.402 61307.013 4889.1846 1660.0374 1394.9089 2276.1797 33.10674 52.380976 109 5616 0 2647.925 -24969.402 0 -24969.402 61307.013 4888.9651 1660.0184 1394.7915 2276.1651 33.335939 53.413797 110 5616 0 2647.4851 -24969.402 0 -24969.402 61307.013 4888.0987 1660.0612 1394.2955 2276.299 34.077417 56.872473 111 5616 0 2647.0677 -24969.402 0 -24969.402 61307.013 4887.2465 1660.1615 1393.7951 2276.4283 34.749428 60.135022 112 5616 0 2646.1794 -24969.402 0 -24969.402 61307.013 4885.0086 1660.6397 1392.8898 2276.5362 36.458181 68.556859 113 5616 0 2645.8806 -24969.402 0 -24969.402 61307.013 4884.3143 1660.7788 1392.5488 2276.5813 37.02337 71.414254 114 5616 0 2645.7672 -24969.402 0 -24969.402 61307.013 4884.2378 1660.7432 1392.3208 2276.5997 37.165002 72.345128 115 5616 0 2645.7256 -24969.402 0 -24969.402 61307.013 4884.1342 1660.794 1392.2486 2276.5435 37.201731 72.820293 116 5616 0 2645.6458 -24969.402 0 -24969.402 61307.013 4883.804 1661.018 1392.1154 2276.2496 37.303662 74.653727 117 5616 0 2645.5773 -24969.402 0 -24969.402 61307.013 4883.7166 1661.0336 1391.9818 2276.2405 37.33922 75.193642 118 5616 0 2645.5429 -24969.402 0 -24969.402 61307.013 4883.7005 1660.9375 1391.9906 2276.2257 37.360751 75.287665 119 5616 0 2645.5 -24969.402 0 -24969.402 61307.013 4883.7202 1660.8487 1391.9312 2276.2147 37.388762 75.404817 120 5616 0 2645.4639 -24969.402 0 -24969.402 61307.013 4883.6956 1660.7586 1391.9374 2276.146 37.441526 75.595648 121 5616 0 2645.3652 -24969.402 0 -24969.402 61307.013 4883.6748 1660.602 1391.8189 2276.0956 37.564506 76.017176 122 5616 0 2645.2804 -24969.402 0 -24969.402 61307.013 4883.6316 1660.4735 1391.7361 2276.0196 37.693419 76.436331 123 5616 0 2645.2858 -24969.402 0 -24969.402 61307.013 4883.603 1660.4833 1391.7713 2275.9724 37.721773 76.507846 124 5616 0 2645.2863 -24969.402 0 -24969.402 61307.013 4883.582 1660.5107 1391.7662 2275.9525 37.763394 76.61476 125 5616 0 2645.2792 -24969.402 0 -24969.402 61307.013 4883.5431 1660.5555 1391.739 2275.9573 37.827371 76.778162 126 5616 0 2645.2792 -24969.402 0 -24969.402 61307.013 4883.52 1660.5799 1391.7377 2275.9501 37.899426 76.986218 127 5616 0 2645.2388 -24969.402 0 -24969.402 61307.013 4883.4414 1660.6179 1391.6572 2275.9309 38.171238 77.800876 128 5616 0 2645.1627 -24969.402 0 -24969.402 61307.013 4883.3384 1660.573 1391.5768 2275.8146 38.586709 79.101826 129 5616 0 2644.9623 -24969.402 0 -24969.402 61307.013 4883.0998 1660.4071 1391.3801 2275.6259 39.412693 81.718327 130 5616 0 2644.6828 -24969.403 0 -24969.403 61307.013 4882.9013 1660.1251 1391.0221 2275.636 40.096503 83.865299 131 5616 0 2644.3663 -24969.403 0 -24969.403 61307.013 4882.7325 1659.7342 1390.6321 2275.5968 40.786433 86.013956 132 5616 0 2643.3776 -24969.403 0 -24969.403 61307.013 4881.9761 1658.4635 1389.6932 2275.0228 43.018804 92.9448 133 5616 0 2643.1567 -24969.403 0 -24969.403 61307.013 4881.7373 1658.2376 1389.4953 2274.86 43.564599 94.593651 134 5616 0 2643.0956 -24969.403 0 -24969.403 61307.013 4881.6531 1658.2305 1389.4033 2274.8453 43.737746 95.087492 135 5616 0 2643.113 -24969.403 0 -24969.403 61307.013 4881.6424 1658.298 1389.3985 2274.8775 43.770601 95.1293 136 5616 0 2643.1657 -24969.403 0 -24969.403 61307.013 4881.5988 1658.4651 1389.4333 2274.91 43.86262 95.238982 137 5616 0 2643.1752 -24969.403 0 -24969.403 61307.013 4881.5818 1658.4867 1389.4571 2274.8922 43.88464 95.266079 138 5616 0 2643.1851 -24969.403 0 -24969.403 61307.013 4881.5655 1658.5047 1389.4852 2274.8841 43.922508 95.322146 139 5616 0 2643.1829 -24969.403 0 -24969.403 61307.013 4881.5084 1658.5382 1389.502 2274.9293 44.04664 95.51598 140 5616 0 2643.1744 -24969.403 0 -24969.403 61307.013 4881.4273 1658.5846 1389.5112 2275.0201 44.250378 95.844421 141 5616 0 2643.1704 -24969.403 0 -24969.403 61307.013 4881.3691 1658.6142 1389.5278 2275.0567 44.363236 96.048372 142 5616 0 2643.1642 -24969.403 0 -24969.403 61307.013 4881.348 1658.6181 1389.5266 2275.0718 44.404386 96.12954 143 5616 0 2643.1363 -24969.403 0 -24969.403 61307.013 4881.3277 1658.5974 1389.4838 2275.1251 44.462081 96.258027 144 5616 0 2643.1006 -24969.403 0 -24969.403 61307.013 4881.286 1658.5643 1389.4515 2275.1989 44.574207 96.502657 145 5616 0 2643.0779 -24969.403 0 -24969.403 61307.013 4881.217 1658.5623 1389.4544 2275.2471 44.690645 96.740234 146 5616 0 2643.0574 -24969.403 0 -24969.403 61307.013 4881.1145 1658.5911 1389.4667 2275.3324 44.879603 97.099072 147 5616 0 2643.0398 -24969.403 0 -24969.403 61307.013 4881.0385 1658.6098 1389.4712 2275.4201 45.049588 97.421018 148 5616 0 2643.0382 -24969.403 0 -24969.403 61307.013 4881.0496 1658.6033 1389.4617 2275.4353 45.069175 97.45586 149 5616 0 2643.0395 -24969.403 0 -24969.403 61307.013 4881.0565 1658.6071 1389.4549 2275.4393 45.098436 97.496837 150 5616 0 2643.0403 -24969.403 0 -24969.403 61307.013 4881.0518 1658.6125 1389.4565 2275.4402 45.126288 97.53369 151 5616 0 2643.0395 -24969.403 0 -24969.403 61307.013 4881.0341 1658.6194 1389.465 2275.4375 45.154363 97.567281 152 5616 0 2643.0357 -24969.403 0 -24969.403 61307.013 4881.0109 1658.6305 1389.4656 2275.437 45.20244 97.627339 153 5616 0 2643.0159 -24969.403 0 -24969.403 61307.013 4880.9206 1658.6505 1389.4767 2275.4515 45.49726 98.019211 154 5616 0 2642.9801 -24969.403 0 -24969.403 61307.013 4880.8342 1658.6488 1389.4574 2275.494 45.894492 98.557035 155 5616 0 2642.9499 -24969.403 0 -24969.403 61307.013 4880.7523 1658.6412 1389.4561 2275.5238 46.197006 98.982888 156 5616 0 2642.9243 -24969.403 0 -24969.403 61307.013 4880.6833 1658.6269 1389.4628 2275.5568 46.437239 99.338697 157 5616 0 2642.8344 -24969.403 0 -24969.403 61307.013 4880.5715 1658.5684 1389.3635 2275.7112 46.912493 100.06061 158 5616 0 2642.7478 -24969.403 0 -24969.403 61307.013 4880.4525 1658.4929 1389.2981 2275.865 47.453627 100.88116 159 5616 0 2642.759 -24969.403 0 -24969.403 61307.013 4880.4434 1658.4828 1389.351 2275.8482 47.514521 100.96472 160 5616 0 2642.7631 -24969.403 0 -24969.403 61307.013 4880.4411 1658.4826 1389.3655 2275.8474 47.559696 101.01924 161 5616 0 2642.7574 -24969.403 0 -24969.403 61307.013 4880.4427 1658.4912 1389.3385 2275.8639 47.575582 101.0348 162 5616 0 2642.759 -24969.403 0 -24969.403 61307.013 4880.4407 1658.5032 1389.3332 2275.8683 47.593392 101.05131 163 5616 0 2642.7649 -24969.403 0 -24969.403 61307.013 4880.4355 1658.5095 1389.3496 2275.8586 47.603838 101.06043 164 5616 0 2642.7731 -24969.403 0 -24969.403 61307.013 4880.426 1658.5345 1389.3587 2275.8477 47.660333 101.11024 165 5616 0 2642.7795 -24969.403 0 -24969.403 61307.013 4880.4261 1658.5671 1389.3455 2275.8463 47.766544 101.208 166 5616 0 2642.7809 -24969.403 0 -24969.403 61307.013 4880.4209 1658.5762 1389.3457 2275.8407 47.820981 101.26087 167 5616 0 2642.7731 -24969.403 0 -24969.403 61307.013 4880.4161 1658.5602 1389.3428 2275.8341 47.843261 101.28643 168 5616 0 2642.7547 -24969.403 0 -24969.403 61307.013 4880.4201 1658.5192 1389.3248 2275.828 47.895063 101.3451 169 5616 0 2642.7452 -24969.403 0 -24969.403 61307.013 4880.417 1658.5031 1389.3157 2275.8238 47.933993 101.38607 170 5616 0 2642.7374 -24969.403 0 -24969.403 61307.013 4880.4109 1658.4875 1389.3136 2275.8129 47.985751 101.44 171 5616 0 2642.7358 -24969.403 0 -24969.403 61307.013 4880.4067 1658.4833 1389.3176 2275.8044 48.018071 101.47293 172 5616 0 2642.7316 -24969.403 0 -24969.403 61307.013 4880.405 1658.4834 1389.3064 2275.8069 48.062084 101.51477 173 5616 0 2642.7276 -24969.403 0 -24969.403 61307.013 4880.412 1658.486 1389.2847 2275.8091 48.237496 101.67627 174 5616 0 2642.7474 -24969.403 0 -24969.403 61307.013 4880.3821 1658.5262 1389.3341 2275.7334 48.79804 102.19146 175 5616 0 2642.7478 -24969.403 0 -24969.403 61307.013 4880.3454 1658.5512 1389.3468 2275.6896 49.182001 102.5485 176 5616 0 2642.7173 -24969.403 0 -24969.403 61307.013 4880.333 1658.5249 1389.2941 2275.7065 49.284997 102.65755 177 5616 0 2642.6961 -24969.403 0 -24969.403 61307.013 4880.3163 1658.4838 1389.2881 2275.6903 49.381587 102.76799 178 5616 0 2642.6702 -24969.403 0 -24969.403 61307.013 4880.3084 1658.4238 1389.2785 2275.6716 49.490618 102.89712 179 5616 0 2642.6561 -24969.403 0 -24969.403 61307.013 4880.3121 1658.394 1389.2621 2275.6736 49.539667 102.95472 180 5616 0 2642.6488 -24969.403 0 -24969.403 61307.013 4880.3072 1658.3914 1389.2476 2275.6839 49.565308 102.98099 181 5616 0 2642.6472 -24969.403 0 -24969.403 61307.013 4880.2941 1658.4045 1389.243 2275.6911 49.631675 103.04791 182 5616 0 2642.6509 -24969.403 0 -24969.403 61307.013 4880.2756 1658.4217 1389.2555 2275.6894 49.718221 103.1346 183 5616 0 2642.6486 -24969.403 0 -24969.403 61307.013 4880.2564 1658.4344 1389.2551 2275.6992 49.826615 103.2449 184 5616 0 2642.635 -24969.403 0 -24969.403 61307.013 4880.2504 1658.4257 1389.229 2275.7372 50.035883 103.46303 185 5616 0 2642.6214 -24969.403 0 -24969.403 61307.013 4880.2345 1658.4147 1389.2151 2275.7661 50.288316 103.72286 186 5616 0 2642.6188 -24969.403 0 -24969.403 61307.013 4880.2135 1658.4097 1389.2332 2275.7549 50.410849 103.84345 187 5616 0 2642.6142 -24969.403 0 -24969.403 61307.013 4880.2035 1658.3923 1389.2469 2275.7367 50.490897 103.91776 188 5616 0 2642.6039 -24969.403 0 -24969.403 61307.013 4880.1931 1658.3776 1389.241 2275.7328 50.545767 103.96831 189 5616 0 2642.5977 -24969.403 0 -24969.403 61307.013 4880.1894 1658.3739 1389.2299 2275.7388 50.55826 103.98044 190 5616 0 2642.5944 -24969.403 0 -24969.403 61307.013 4880.1903 1658.3696 1389.2232 2275.7417 50.574118 103.99618 191 5616 0 2642.5881 -24969.403 0 -24969.403 61307.013 4880.1852 1658.3629 1389.2162 2275.7414 50.613239 104.03259 192 5616 0 2642.5856 -24969.403 0 -24969.403 61307.013 4880.174 1658.3522 1389.2306 2275.7229 50.699501 104.10698 193 5616 0 2642.5738 -24969.403 0 -24969.403 61307.013 4880.157 1658.334 1389.2305 2275.7106 50.86158 104.24653 194 5616 0 2642.5622 -24969.403 0 -24969.403 61307.013 4880.15 1658.3265 1389.2103 2275.7244 50.970042 104.34069 195 5616 0 2642.5646 -24969.403 0 -24969.403 61307.013 4880.1423 1658.3316 1389.22 2275.722 51.048762 104.40936 196 5616 0 2642.5756 -24969.403 0 -24969.403 61307.013 4880.1314 1658.3535 1389.2419 2275.722 51.245189 104.5839 197 5616 0 2642.5847 -24969.403 0 -24969.403 61307.013 4880.1223 1658.3731 1389.2588 2275.7272 51.457503 104.77416 198 5616 0 2642.5805 -24969.403 0 -24969.403 61307.013 4880.1149 1658.3754 1389.2513 2275.7376 51.556609 104.86479 199 5616 0 2642.5709 -24969.403 0 -24969.403 61307.013 4880.1073 1658.3711 1389.2344 2275.7451 51.584229 104.89126 200 5616 0 2642.5611 -24969.403 0 -24969.403 61307.013 4880.1006 1658.3583 1389.2244 2275.7423 51.607068 104.91422 201 5616 0 2642.5519 -24969.403 0 -24969.403 61307.013 4880.0897 1658.3468 1389.219 2275.7363 51.630045 104.93712 202 5616 0 2642.5421 -24969.403 0 -24969.403 61307.013 4880.0817 1658.3325 1389.212 2275.7317 51.657854 104.96515 203 5616 0 2642.5409 -24969.403 0 -24969.403 61307.013 4880.085 1658.3299 1389.2079 2275.7355 51.664993 104.97231 204 5616 0 2642.5384 -24969.403 0 -24969.403 61307.013 4880.0873 1658.3268 1389.2011 2275.7423 51.686135 104.99202 205 5616 0 2642.5393 -24969.403 0 -24969.403 61307.013 4880.0852 1658.3271 1389.2055 2275.7397 51.698262 105.00218 206 5616 0 2642.5407 -24969.403 0 -24969.403 61307.013 4880.0844 1658.3267 1389.2109 2275.736 51.716144 105.01695 207 5616 0 2642.5386 -24969.403 0 -24969.403 61307.013 4880.0771 1658.3254 1389.2133 2275.734 51.796139 105.0838 208 5616 0 2642.514 -24969.403 0 -24969.403 61307.013 4880.0321 1658.3094 1389.2005 2275.7455 52.356963 105.55824 209 5616 0 2642.4345 -24969.403 0 -24969.403 61307.013 4879.9091 1658.2614 1389.133 2275.7908 54.030935 106.98264 210 5616 0 2642.3765 -24969.403 0 -24969.403 61307.013 4879.8011 1658.2139 1389.1144 2275.8001 55.55931 108.2844 211 5616 0 2642.3864 -24969.403 0 -24969.403 61307.013 4879.7978 1658.2111 1389.1504 2275.7711 55.564925 108.28925 212 5616 0 2642.3849 -24969.403 0 -24969.403 61307.013 4879.7952 1658.2084 1389.1511 2275.7648 55.572571 108.29607 213 5616 0 2642.3778 -24969.403 0 -24969.403 61307.013 4879.7952 1658.2014 1389.1367 2275.7686 55.584615 108.30462 214 5616 0 2642.3747 -24969.403 0 -24969.403 61307.013 4879.7854 1658.1967 1389.1419 2275.7565 55.603358 108.31466 215 5616 0 2642.3714 -24969.403 0 -24969.403 61307.013 4879.7775 1658.187 1389.1499 2275.7382 55.640317 108.33343 216 5616 0 2642.3693 -24969.403 0 -24969.403 61307.013 4879.7763 1658.1858 1389.1456 2275.7392 55.652911 108.33894 217 5616 0 2642.3714 -24969.403 0 -24969.403 61307.013 4879.7753 1658.1888 1389.1502 2275.7382 55.665214 108.34306 218 5616 0 2642.3743 -24969.403 0 -24969.403 61307.013 4879.776 1658.1934 1389.1535 2275.7382 55.680125 108.34905 219 5616 0 2642.3795 -24969.403 0 -24969.403 61307.013 4879.7763 1658.2 1389.1622 2275.7352 55.701879 108.35856 220 5616 0 2642.3815 -24969.403 0 -24969.403 61307.013 4879.7741 1658.2072 1389.1631 2275.7357 55.730085 108.37378 221 5616 0 2642.3836 -24969.403 0 -24969.403 61307.013 4879.7732 1658.2139 1389.1638 2275.7351 55.772657 108.39649 222 5616 0 2642.3859 -24969.403 0 -24969.403 61307.013 4879.7689 1658.2191 1389.1695 2275.7294 55.814924 108.41763 223 5616 0 2642.3855 -24969.403 0 -24969.403 61307.013 4879.765 1658.2198 1389.1717 2275.7265 55.837669 108.42835 224 5616 0 2642.3826 -24969.403 0 -24969.403 61307.013 4879.7622 1658.217 1389.1686 2275.7262 55.870258 108.44409 225 5616 0 2642.3799 -24969.403 0 -24969.403 61307.013 4879.7626 1658.2102 1389.1669 2275.7233 55.929725 108.47464 226 5616 0 2642.3723 -24969.403 0 -24969.403 61307.013 4879.7527 1658.1976 1389.1666 2275.7102 56.137367 108.58218 227 5616 0 2642.3682 -24969.403 0 -24969.403 61307.013 4879.7511 1658.1907 1389.1628 2275.7075 56.252618 108.64167 228 5616 0 2642.3689 -24969.403 0 -24969.403 61307.013 4879.7543 1658.194 1389.1584 2275.714 56.272851 108.65 229 5616 0 2642.3747 -24969.403 0 -24969.403 61307.013 4879.7507 1658.2085 1389.1649 2275.7146 56.301888 108.65992 230 5616 0 2642.3821 -24969.403 0 -24969.403 61307.013 4879.7517 1658.2188 1389.1758 2275.7104 56.323001 108.66766 231 5616 0 2642.3856 -24969.403 0 -24969.403 61307.013 4879.7537 1658.2241 1389.179 2275.7108 56.337206 108.6736 232 5616 0 2642.3848 -24969.403 0 -24969.403 61307.013 4879.7541 1658.2233 1389.1772 2275.7127 56.339622 108.675 233 5616 0 2642.3844 -24969.403 0 -24969.403 61307.013 4879.7551 1658.2204 1389.1776 2275.7123 56.349028 108.6795 234 5616 0 2642.3833 -24969.403 0 -24969.403 61307.013 4879.7552 1658.2164 1389.1783 2275.7117 56.367062 108.68773 235 5616 0 2642.3827 -24969.403 0 -24969.403 61307.013 4879.7558 1658.2096 1389.1827 2275.7083 56.398005 108.70114 236 5616 0 2642.382 -24969.403 0 -24969.403 61307.013 4879.7553 1658.2072 1389.1836 2275.7074 56.416317 108.70854 237 5616 0 2642.3806 -24969.403 0 -24969.403 61307.013 4879.7532 1658.2065 1389.182 2275.7091 56.448366 108.72201 238 5616 0 2642.3815 -24969.403 0 -24969.403 61307.013 4879.754 1658.2074 1389.1831 2275.7102 56.473793 108.73387 239 5616 0 2642.3838 -24969.403 0 -24969.403 61307.013 4879.755 1658.2111 1389.1854 2275.7115 56.519606 108.75573 240 5616 0 2642.3841 -24969.403 0 -24969.403 61307.013 4879.7544 1658.2127 1389.1852 2275.7121 56.527364 108.75932 241 5616 0 2642.3848 -24969.403 0 -24969.403 61307.013 4879.7546 1658.2133 1389.1864 2275.7126 56.535489 108.7631 242 5616 0 2642.385 -24969.403 0 -24969.403 61307.013 4879.7542 1658.2135 1389.1874 2275.7129 56.547511 108.76871 243 5616 0 2642.3856 -24969.403 0 -24969.403 61307.013 4879.7537 1658.2135 1389.1897 2275.7123 56.569812 108.77925 244 5616 0 2642.385 -24969.403 0 -24969.403 61307.013 4879.7526 1658.2136 1389.1889 2275.7123 56.584812 108.7868 245 5616 0 2642.3815 -24969.403 0 -24969.403 61307.013 4879.7489 1658.2116 1389.1839 2275.7124 56.634605 108.81261 246 5616 0 2642.3799 -24969.403 0 -24969.403 61307.013 4879.7472 1658.2101 1389.1824 2275.7115 56.674323 108.83302 247 5616 0 2642.382 -24969.403 0 -24969.403 61307.013 4879.7476 1658.2125 1389.186 2275.7105 56.679134 108.8348 248 5616 0 2642.3838 -24969.403 0 -24969.403 61307.013 4879.7478 1658.2147 1389.1888 2275.7101 56.685492 108.83734 249 5616 0 2642.3834 -24969.403 0 -24969.403 61307.013 4879.7479 1658.2145 1389.188 2275.7108 56.687738 108.83849 250 5616 0 2642.3835 -24969.403 0 -24969.403 61307.013 4879.7483 1658.2148 1389.1874 2275.7121 56.701644 108.84514 251 5616 0 2642.3856 -24969.403 0 -24969.403 61307.013 4879.747 1658.2185 1389.1913 2275.7103 56.751179 108.86807 252 5616 0 2642.3895 -24969.403 0 -24969.403 61307.013 4879.746 1658.2223 1389.2001 2275.7042 56.830211 108.90518 253 5616 0 2642.3908 -24969.403 0 -24969.403 61307.013 4879.7419 1658.2269 1389.2038 2275.7043 56.935314 108.95724 254 5616 0 2642.3922 -24969.403 0 -24969.403 61307.013 4879.7384 1658.2305 1389.2077 2275.7031 57.021513 108.99962 255 5616 0 2642.3926 -24969.403 0 -24969.403 61307.013 4879.7385 1658.2296 1389.2097 2275.7004 57.034946 109.00584 256 5616 0 2642.3911 -24969.403 0 -24969.403 61307.013 4879.739 1658.2259 1389.2084 2275.6989 57.041209 109.00943 257 5616 0 2642.3899 -24969.403 0 -24969.403 61307.013 4879.7391 1658.2235 1389.2072 2275.6997 57.045449 109.01203 258 5616 0 2642.3851 -24969.403 0 -24969.403 61307.013 4879.7378 1658.2181 1389.1995 2275.7028 57.060751 109.02102 259 5616 0 2642.3815 -24969.403 0 -24969.403 61307.013 4879.7371 1658.2123 1389.1952 2275.7041 57.077761 109.03088 260 5616 0 2642.3822 -24969.403 0 -24969.403 61307.013 4879.7373 1658.2126 1389.1968 2275.7033 57.07866 109.03124 261 5616 0 2642.3838 -24969.403 0 -24969.403 61307.013 4879.7374 1658.2144 1389.1996 2275.7023 57.082677 109.03285 262 5616 0 2642.3859 -24969.403 0 -24969.403 61307.013 4879.737 1658.2188 1389.2018 2275.7023 57.092881 109.03707 263 5616 0 2642.386 -24969.403 0 -24969.403 61307.013 4879.7368 1658.2202 1389.2011 2275.7037 57.100438 109.04047 264 5616 0 2642.3866 -24969.403 0 -24969.403 61307.013 4879.7364 1658.2208 1389.2027 2275.703 57.118202 109.04844 265 5616 0 2642.388 -24969.403 0 -24969.403 61307.013 4879.7352 1658.2229 1389.2059 2275.7004 57.169722 109.07175 266 5616 0 2642.3885 -24969.403 0 -24969.403 61307.013 4879.7341 1658.2248 1389.2065 2275.6995 57.201518 109.08646 267 5616 0 2642.3889 -24969.403 0 -24969.403 61307.013 4879.7331 1658.2261 1389.2075 2275.7002 57.224309 109.09778 268 5616 0 2642.389 -24969.403 0 -24969.403 61307.013 4879.7334 1658.2255 1389.208 2275.7003 57.228105 109.09997 269 5616 0 2642.3875 -24969.403 0 -24969.403 61307.013 4879.7325 1658.2235 1389.2066 2275.7001 57.23944 109.10653 270 5616 0 2642.3864 -24969.403 0 -24969.403 61307.013 4879.7318 1658.2209 1389.2065 2275.699 57.25281 109.11415 271 5616 0 2642.3866 -24969.403 0 -24969.403 61307.013 4879.7321 1658.2204 1389.2074 2275.6985 57.255786 109.11564 272 5616 0 2642.386 -24969.403 0 -24969.403 61307.013 4879.7317 1658.22 1389.2063 2275.6991 57.26115 109.11812 273 5616 0 2642.3858 -24969.403 0 -24969.403 61307.013 4879.732 1658.2195 1389.2058 2275.6997 57.269182 109.12202 274 5616 0 2642.3858 -24969.403 0 -24969.403 61307.013 4879.732 1658.2195 1389.2058 2275.6997 57.269182 109.12202 Loop time of 101.355 on 2 procs for 274 steps with 5616 atoms 73.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -24967.2935770115 -24969.4028281904 -24969.4028281904 Force two-norm initial, final = 3.0498277 0.00036041026 Force max component initial, final = 0.35803967 3.561281e-05 Final line search alpha, max atom move = 0.125 4.4516012e-06 Iterations, force evaluations = 274 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.808 | 82.493 | 93.178 | 117.6 | 81.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.625 | 18.229 | 28.833 | 248.4 | 17.99 Output | 0.053834 | 0.059579 | 0.065323 | 2.4 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5732 | | | 0.57 Nlocal: 2808 ave 2808 max 2808 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 6179 ave 6179 max 6179 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: 248580 ave 248586 max 248574 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 497160 Ave neighs/atom = 88.525641 Neighbor list builds = 0 Dangerous builds = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 25 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 : 274 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) = 5.44 | 5.44 | 5.44 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 274 5616 0 2642.3858 -24969.403 0 -24969.403 61307.013 4879.732 1658.2195 1389.2058 2275.6997 57.269182 109.12202 275 5616 0 2142.8149 -24969.425 0 -24969.425 61316.973 4310.5044 1193.2754 924.66487 2269.9842 32.719109 83.43784 276 5616 0 1684.508 -24969.445 0 -24969.445 61326.117 3776.2959 772.52575 504.70239 2263.6136 16.312435 61.969109 277 5616 0 1273.4578 -24969.461 0 -24969.461 61334.323 3282.1995 402.38169 135.79218 2256.4033 6.4256527 44.337092 278 5616 0 916.01455 -24969.475 0 -24969.475 61341.461 2833.6175 89.622686 -175.19656 2248.1071 1.3836035 30.167969 279 5616 0 618.15981 -24969.488 0 -24969.488 61347.407 2435.6515 -159.39243 -421.77968 2238.3999 -0.45127745 19.102922 280 5616 0 384.15712 -24969.501 0 -24969.501 61352.074 2091.9681 -340.18515 -599.31159 2226.8628 -0.53938766 10.804111 281 5616 0 214.5768 -24969.513 0 -24969.513 61355.449 1803.1358 -452.28744 -707.11798 2212.9819 0.0035248535 4.9459936 282 5616 0 104.31843 -24969.526 0 -24969.526 61357.632 1564.9597 -501.3662 -750.63824 2196.1659 0.52640611 1.182743 283 5616 0 42.114944 -24969.538 0 -24969.538 61358.85 1368.0638 -499.74267 -741.97631 2175.7773 0.81386155 -0.89553598 284 5616 0 13.985111 -24969.55 0 -24969.55 61359.384 1206.2297 -465.20428 -699.07006 2152.0706 0.8949614 -1.7354004 285 5616 0 4.0689437 -24969.561 0 -24969.561 61359.556 1075.6493 -419.25418 -644.18828 2126.8103 0.86893923 -1.8861311 286 5616 0 0.71487347 -24969.571 0 -24969.571 61359.598 963.3919 -372.81344 -588.43384 2100.0993 0.80514004 -1.7782902 287 5616 0 -0.3379846 -24969.58 0 -24969.58 61359.596 864.07261 -329.50202 -535.58455 2072.0552 0.73142349 -1.5834466 288 5616 0 -0.61653383 -24969.588 0 -24969.588 61359.58 775.16266 -290.27923 -486.73303 2042.7929 0.65824917 -1.3690705 289 5616 0 -0.65343912 -24969.596 0 -24969.596 61359.56 695.22994 -255.17265 -442.01761 2012.4198 0.58945145 -1.1607924 290 5616 0 -0.6272561 -24969.603 0 -24969.603 61359.541 623.2849 -223.90986 -401.2568 1981.0344 0.52616379 -0.96763536 291 5616 0 -0.59372945 -24969.61 0 -24969.61 61359.522 558.53821 -196.14299 -364.17641 1948.7263 0.46852246 -0.79209906 292 5616 0 -0.5675671 -24969.616 0 -24969.616 61359.503 500.31002 -171.52469 -330.48803 1915.5773 0.41628248 -0.63419851 293 5616 0 -0.55059236 -24969.622 0 -24969.622 61359.486 447.99413 -149.73149 -299.91442 1881.6619 0.36908103 -0.4930424 294 5616 0 -0.54110396 -24969.627 0 -24969.627 61359.469 401.04211 -130.46894 -272.19648 1847.0482 0.32652702 -0.36745106 295 5616 0 -0.53682006 -24969.633 0 -24969.633 61359.453 358.95478 -113.47102 -247.09422 1811.7984 0.2882392 -0.25619273 296 5616 0 -0.53571411 -24969.638 0 -24969.638 61359.437 321.27647 -98.497843 -224.38577 1775.9695 0.25385565 -0.15807161 297 5616 0 -0.5361791 -24969.643 0 -24969.643 61359.421 287.59067 -85.333133 -203.86607 1739.6135 0.2230403 -0.0719549 298 5616 0 -0.53700429 -24969.647 0 -24969.647 61359.406 257.5163 -73.78186 -185.34546 1702.7785 0.19547891 0.0032166365 299 5616 0 -0.53731809 -24969.652 0 -24969.652 61359.391 230.70456 -63.668112 -168.64841 1665.5082 0.17088151 0.068429937 300 5616 0 -0.53651472 -24969.656 0 -24969.656 61359.376 206.83612 -54.833202 -153.61246 1627.8429 0.14897957 0.12460255 301 5616 0 -0.53420564 -24969.66 0 -24969.66 61359.361 185.61858 -47.134016 -140.08718 1589.8196 0.12952225 0.17258453 302 5616 0 -0.53015727 -24969.665 0 -24969.665 61359.347 166.78433 -40.441511 -127.93329 1551.4723 0.11228129 0.21316334 303 5616 0 -0.5242682 -24969.669 0 -24969.669 61359.332 150.08849 -34.639422 -117.02187 1512.832 0.097042526 0.2470658 304 5616 0 -0.51652683 -24969.672 0 -24969.672 61359.318 135.30716 -29.623076 -107.23366 1473.9272 0.083611172 0.27496407 305 5616 0 -0.5069922 -24969.676 0 -24969.676 61359.304 122.23577 -25.29834 -98.458402 1434.7841 0.071803216 0.29747579 306 5616 0 -0.4957747 -24969.68 0 -24969.68 61359.29 110.68761 -21.580683 -90.594255 1395.4267 0.061457081 0.31517134 307 5616 0 -0.48301514 -24969.683 0 -24969.683 61359.277 100.49253 -18.394308 -83.547268 1355.8767 0.052415501 0.32857115 308 5616 0 -0.46887631 -24969.687 0 -24969.687 61359.263 91.495649 -15.671383 -77.230895 1316.1541 0.04454281 0.33815455 309 5616 0 -0.45352982 -24969.69 0 -24969.69 61359.25 83.556275 -13.351327 -71.565537 1276.2772 0.037706229 0.34435666 310 5616 0 -0.43715589 -24969.693 0 -24969.693 61359.237 76.546841 -11.380178 -66.478131 1236.2625 0.031793403 0.34757671 311 5616 0 -0.41993122 -24969.696 0 -24969.696 61359.224 70.351953 -9.7099949 -61.901751 1196.125 0.026692056 0.34817422 312 5616 0 -0.4020239 -24969.699 0 -24969.699 61359.211 64.867492 -8.2983142 -57.77525 1155.8783 0.022312801 0.34647929 313 5616 0 -0.38359999 -24969.702 0 -24969.702 61359.199 59.999779 -7.1076644 -54.042914 1115.5346 0.018556322 0.34278353 314 5616 0 -0.36480878 -24969.705 0 -24969.705 61359.186 55.664798 -6.1050906 -50.654134 1075.1052 0.015361691 0.33735983 315 5616 0 -0.34579107 -24969.708 0 -24969.708 61359.174 51.787466 -5.261741 -47.563098 1034.5998 0.012629253 0.33043655 316 5616 0 -0.32667437 -24969.71 0 -24969.71 61359.162 48.300943 -4.55247 -44.728496 994.02729 0.010341233 0.32224314 317 5616 0 -0.30757812 -24969.713 0 -24969.713 61359.151 45.145987 -3.9554845 -42.113237 953.39564 0.0083608806 0.31294115 318 5616 0 -0.28860282 -24969.715 0 -24969.715 61359.139 42.270344 -3.4519905 -39.684162 912.71181 0.0067863875 0.30275067 319 5616 0 -0.26984368 -24969.717 0 -24969.717 61359.128 39.628173 -3.0258982 -37.411806 871.98196 0.0052761215 0.29171419 320 5616 0 -0.25137478 -24969.719 0 -24969.719 61359.117 37.179493 -2.6635084 -35.270109 831.21149 0.0044242758 0.28018458 321 5616 0 -0.23327259 -24969.721 0 -24969.721 61359.106 34.889684 -2.3532762 -33.236225 790.40509 0.0027493035 0.26776151 322 5616 0 -0.21559244 -24969.723 0 -24969.723 61359.095 32.728922 -2.0855344 -31.290165 749.56682 0.0037736309 0.25579901 323 5616 0 -0.19839417 -24969.725 0 -24969.725 61359.085 30.671945 -1.8522926 -29.414835 708.70017 -0.0019059842 0.24105787 324 5616 0 -0.18170628 -24969.727 0 -24969.727 61359.075 28.696942 -1.6469828 -27.595078 667.80806 0.01240567 0.23307425 325 5616 0 -0.16559917 -24969.729 0 -24969.729 61359.065 26.787143 -1.464346 -25.819595 626.89311 -0.035681146 0.20271229 326 5616 0 -0.1500038 -24969.73 0 -24969.73 61359.055 24.923933 -1.300056 -24.073889 585.95694 0.1296029 0.24779151 327 5616 0 -0.13529318 -24969.732 0 -24969.732 61359.046 23.109324 -1.1511926 -22.364011 545.00277 -0.49839673 0.011378504 328 5616 0 -0.1200814 -24969.733 0 -24969.733 61359.037 21.277604 -1.0136535 -20.624195 504.02603 2.1045808 0.92097206 329 5616 0 -0.11023047 -24969.734 0 -24969.734 61359.028 19.668399 -0.89181347 -19.107277 463.05384 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-0.34969516 -24969.739 0 -24969.739 61358.979 8.6314511 -0.51105628 -9.1694803 179.85065 -102.52485 -36.199331 339 5616 0 -0.24306549 -24969.74 0 -24969.74 61358.976 7.4103532 -0.43325256 -7.7062972 177.17773 -15.302239 -5.2562908 340 5616 0 -0.0268008 -24969.74 0 -24969.74 61358.97 6.9726212 -0.21134778 -6.8416758 172.00263 15.324094 5.5246412 341 5616 0 0.6453655 -24969.74 0 -24969.74 61358.95 6.6444211 0.50139674 -5.2097214 130.96866 -35.408718 -12.947363 342 5616 0 0.18826969 -24969.74 0 -24969.74 61358.953 3.4469636 0.10056119 -2.9827157 89.755794 35.119108 12.332373 343 5616 0 -0.43063762 -24969.741 0 -24969.741 61358.958 1.0850538 -0.45408121 -1.9228855 48.615592 35.570461 12.831084 344 5616 0 -0.18748161 -24969.741 0 -24969.741 61358.953 1.9210875 -0.2185109 -2.2650214 47.801683 -8.0203737 -2.7648311 345 5616 0 1.5060471 -24969.741 0 -24969.741 61358.917 3.4453702 1.4664656 -0.39369456 37.54906 -25.721178 -9.6485013 346 5616 0 1.4284039 -24969.741 0 -24969.741 61358.918 2.8623661 1.3842517 0.038593924 32.378892 -5.0326508 -2.2988666 347 5616 0 0.66233119 -24969.741 0 -24969.741 61358.934 1.9968879 0.61957844 -0.62947276 31.859797 0.45855516 -0.10002404 348 5616 0 -14.774813 -24969.741 0 -24969.741 61359.24 -14.184915 -14.757456 -15.382069 11.209278 -7.7720866 2.4969367 349 5616 0 -4.9630383 -24969.741 0 -24969.741 61359.043 -4.7756265 -4.9233662 -5.1901223 6.1008785 3.8095953 3.7064864 350 5616 0 4.2523173 -24969.741 0 -24969.741 61358.857 4.346459 4.2983098 4.1121829 3.5846977 1.6827413 -0.34427705 351 5616 0 1.2537753 -24969.741 0 -24969.741 61358.917 1.3850231 1.2899686 1.0863343 3.4011965 -0.94207984 -0.74910022 352 5616 0 -1.107353 -24969.741 0 -24969.741 61358.965 -0.98204846 -1.0821259 -1.2578845 3.2302932 -0.43211474 -0.029910145 353 5616 0 0.50469867 -24969.741 0 -24969.741 61358.932 0.60860444 0.52345717 0.38203441 3.0803168 0.90266154 0.30197842 354 5616 0 6.3663019 -24969.741 0 -24969.741 61358.814 6.4877862 6.3273451 6.2837743 1.8142974 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-24969.742 61358.921 0.49441707 -0.82503277 -1.1608285 -0.96215096 -0.47842634 -0.17230072 881 5616 0 -1.5346555 -24969.742 0 -24969.742 61358.942 -0.97919509 -1.7141151 -1.9106562 -0.84035327 -0.11222135 -0.0189294 882 5616 0 0.56996351 -24969.742 0 -24969.742 61358.9 0.7419278 0.51988426 0.44807846 -0.71304722 0.45061885 0.16272501 883 5616 0 1.3556896 -24969.742 0 -24969.742 61358.884 1.2764234 1.3915383 1.3991071 -0.61264313 -0.00037321731 -0.012560272 884 5616 0 0.22492198 -24969.742 0 -24969.742 61358.907 0.030079255 0.29541713 0.34926955 -0.54474825 -0.22507797 -0.090383732 885 5616 0 0.22492198 -24969.742 0 -24969.742 61358.907 0.030079255 0.29541713 0.34926955 -0.54474825 -0.22507797 -0.090383732 Loop time of 399.841 on 2 procs for 611 steps with 5616 atoms 67.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -24969.4028281903 -24969.742494019 -24969.742494019 Force two-norm initial, final = 212.82436 0.064834913 Force max component initial, final = 186.72212 0.045802624 Final line search alpha, max atom move = 2.2462166e-06 1.0288261e-07 Iterations, force evaluations = 611 3760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.29 | 309.64 | 359 | 280.5 | 77.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 35.347 | 83.93 | 132.51 | 530.3 | 20.99 Output | 0.10584 | 0.12674 | 0.14764 | 5.9 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.141 | | | 1.54 Nlocal: 2808 ave 2814 max 2802 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 6174 ave 6184 max 6164 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: 247482 ave 247980 max 246984 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 494964 Ave neighs/atom = 88.134615 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:08:21