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 (76.83013 115.42625 27.714631) with tilt (0 -0.50093286 0) 1 by 2 by 1 MPI processor grid reading atoms ... 16320 atoms reading velocities ... 16320 velocities read_data CPU = 0.368 seconds Changing box ... triclinic box = (0 0 0) to (76.83013 115.42625 27.714631) with tilt (0 -0.50093286 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 = 19 29 7 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) = 12.71 | 12.71 | 12.71 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 16320 0 2818.5026 -94122.582 0 -94122.582 245779.27 3472.0614 2241.443 2742.0033 718.33547 -43.948552 -53.978267 1 16320 0 2791.4378 -94122.977 0 -94122.977 245779.27 3449.685 2220.5062 2704.1222 715.08163 -44.206575 -53.576345 2 16320 0 2771.8269 -94123.326 0 -94123.326 245779.27 3422.3786 2200.1586 2692.9435 699.18786 -44.536145 -53.747012 3 16320 0 2748.5851 -94123.541 0 -94123.541 245779.27 3400.5356 2178.9868 2666.2329 692.76986 -43.847377 -52.107248 4 16320 0 2730.3922 -94123.711 0 -94123.711 245779.27 3383.6535 2154.1536 2653.3695 697.95903 -40.582929 -48.429019 5 16320 0 2720.0906 -94123.851 0 -94123.851 245779.27 3374.7151 2138.9705 2646.5863 700.50159 -37.169281 -44.936864 6 16320 0 2704.6284 -94124.081 0 -94124.081 245779.27 3368.499 2119.2257 2626.1605 705.65623 -30.701207 -39.171172 7 16320 0 2696.8748 -94124.28 0 -94124.28 245779.27 3374.39 2108.8756 2607.3587 715.74134 -24.449635 -34.497878 8 16320 0 2700.1948 -94124.48 0 -94124.48 245779.27 3386.0948 2106.2238 2608.2659 727.92615 -22.209751 -33.676337 9 16320 0 2700.0207 -94124.628 0 -94124.628 245779.27 3397.6054 2104.0138 2598.4428 740.64703 -22.177665 -35.50609 10 16320 0 2697.9916 -94124.813 0 -94124.813 245779.27 3407.3638 2099.6783 2586.9326 753.44154 -23.927488 -39.482801 11 16320 0 2701.1829 -94124.97 0 -94124.97 245779.27 3422.7249 2096.7205 2584.1034 772.168 -25.782448 -44.002571 12 16320 0 2703.1934 -94125.146 0 -94125.146 245779.27 3440.0343 2091.7249 2577.821 796.95414 -28.005075 -48.319755 13 16320 0 2704.2199 -94125.26 0 -94125.26 245779.27 3453.1861 2084.7062 2574.7674 817.48214 -29.362713 -51.392905 14 16320 0 2707.6283 -94125.375 0 -94125.375 245779.27 3488.1787 2074.5502 2560.1559 862.32847 -30.666565 -55.18658 15 16320 0 2716.6837 -94125.527 0 -94125.527 245779.27 3528.5883 2067.0827 2554.38 909.00128 -29.659624 -55.937205 16 16320 0 2713.5479 -94125.635 0 -94125.635 245779.27 3528.14 2060.7362 2551.7674 913.23351 -29.310058 -55.893723 17 16320 0 2709.2018 -94125.707 0 -94125.707 245779.27 3526.6976 2056.1676 2544.7403 915.54725 -28.582203 -55.38635 18 16320 0 2706.366 -94125.769 0 -94125.769 245779.27 3524.2096 2051.9603 2542.9281 915.90355 -27.503425 -54.502848 19 16320 0 2702.9687 -94125.82 0 -94125.82 245779.27 3523.7657 2048.3704 2536.7699 917.54268 -26.114091 -53.25455 20 16320 0 2701.3577 -94125.851 0 -94125.851 245779.27 3524.1436 2046.8678 2533.0617 918.29047 -25.810317 -53.112572 21 16320 0 2701.5749 -94125.875 0 -94125.875 245779.27 3524.8871 2046.0955 2533.7422 918.44566 -25.386972 -52.887187 22 16320 0 2700.1301 -94125.897 0 -94125.897 245779.27 3525.5629 2043.5521 2531.2753 921.27435 -24.934694 -52.489719 23 16320 0 2697.7239 -94125.926 0 -94125.926 245779.27 3527.2505 2038.2148 2527.7063 927.04173 -24.449319 -52.537651 24 16320 0 2695.7539 -94126.001 0 -94126.001 245779.27 3534.5297 2031.2598 2521.4723 937.28624 -24.304567 -53.231292 25 16320 0 2698.053 -94126.065 0 -94126.065 245779.27 3547.2509 2028.3148 2518.5934 947.60591 -24.367193 -54.161303 26 16320 0 2702.1347 -94126.137 0 -94126.137 245779.27 3565.1004 2024.7411 2516.5626 962.35223 -25.044348 -55.972957 27 16320 0 2707.2199 -94126.217 0 -94126.217 245779.27 3592.3653 2017.6637 2511.6308 990.50812 -26.311634 -59.452878 28 16320 0 2713.3054 -94126.317 0 -94126.317 245779.27 3622.244 2008.6884 2508.9838 1025.2374 -26.942606 -62.623576 29 16320 0 2718.9046 -94126.385 0 -94126.385 245779.27 3649.2247 1998.6222 2508.8668 1058.3523 -27.735739 -65.459429 30 16320 0 2720.1475 -94126.45 0 -94126.45 245779.27 3661.1894 1993.0096 2506.2436 1074.9469 -28.291911 -66.98748 31 16320 0 2719.2394 -94126.475 0 -94126.475 245779.27 3661.1591 1992.0705 2504.4885 1075.8164 -28.329762 -67.219149 32 16320 0 2719.7853 -94126.491 0 -94126.491 245779.27 3662.2218 1991.2889 2505.8451 1076.2235 -28.337296 -67.322518 33 16320 0 2719.6424 -94126.507 0 -94126.507 245779.27 3664.754 1989.512 2504.6611 1078.5566 -28.307807 -67.636141 34 16320 0 2718.4699 -94126.518 0 -94126.518 245779.27 3664.979 1987.922 2502.5086 1080.2563 -28.363355 -67.692299 35 16320 0 2717.8069 -94126.528 0 -94126.528 245779.27 3665.1867 1986.0756 2502.1583 1081.6349 -28.50224 -67.859992 36 16320 0 2718.5397 -94126.533 0 -94126.533 245779.27 3665.7992 1986.1844 2503.6354 1081.7215 -28.484045 -67.83403 37 16320 0 2719.6488 -94126.541 0 -94126.541 245779.27 3668.6674 1985.8729 2504.406 1083.2856 -28.478106 -67.836163 38 16320 0 2719.4196 -94126.55 0 -94126.55 245779.27 3670.3049 1984.7911 2503.1627 1084.7244 -28.428124 -67.922078 39 16320 0 2719.6726 -94126.557 0 -94126.557 245779.27 3672.3376 1983.4828 2503.1974 1086.2334 -28.350972 -67.879944 40 16320 0 2720.3792 -94126.569 0 -94126.569 245779.27 3677.5168 1980.7062 2502.9145 1090.1364 -28.06947 -67.465672 41 16320 0 2721.5867 -94126.585 0 -94126.585 245779.27 3684.836 1977.0193 2502.9049 1095.4774 -27.539091 -66.906226 42 16320 0 2722.9683 -94126.595 0 -94126.595 245779.27 3690.8306 1974.7786 2503.2957 1098.7332 -27.143005 -66.533946 43 16320 0 2723.2742 -94126.603 0 -94126.603 245779.27 3693.0247 1974.1587 2502.6391 1099.5478 -27.070529 -66.368372 44 16320 0 2723.5684 -94126.606 0 -94126.606 245779.27 3693.8233 1974.1712 2502.7106 1099.5708 -26.982094 -66.255538 45 16320 0 2724.0381 -94126.612 0 -94126.612 245779.27 3694.6986 1974.0661 2503.3495 1098.5328 -26.749582 -65.893242 46 16320 0 2723.8848 -94126.625 0 -94126.625 245779.27 3697.2003 1972.9119 2501.5421 1096.793 -26.398252 -65.14404 47 16320 0 2723.5925 -94126.63 0 -94126.63 245779.27 3697.9309 1971.9812 2500.8653 1096.5645 -26.326199 -65.055284 48 16320 0 2723.4032 -94126.634 0 -94126.634 245779.27 3698.3761 1971.0732 2500.7603 1096.8083 -26.291315 -65.044144 49 16320 0 2723.1354 -94126.637 0 -94126.637 245779.27 3699.047 1970.0154 2500.3438 1097.3194 -26.280719 -65.088485 50 16320 0 2722.9992 -94126.638 0 -94126.638 245779.27 3699.1709 1969.6512 2500.1754 1097.4929 -26.351538 -65.187747 51 16320 0 2722.9388 -94126.64 0 -94126.64 245779.27 3699.5796 1969.0814 2500.1554 1097.8194 -26.441592 -65.313963 52 16320 0 2722.6251 -94126.644 0 -94126.644 245779.27 3701.9828 1966.4018 2499.4909 1099.7569 -26.786124 -65.856524 53 16320 0 2722.3198 -94126.648 0 -94126.648 245779.27 3705.2847 1962.7751 2498.8995 1102.3002 -27.254514 -66.654204 54 16320 0 2721.9889 -94126.654 0 -94126.654 245779.27 3705.9247 1961.5284 2498.5135 1102.8115 -27.33373 -66.797425 55 16320 0 2721.6782 -94126.659 0 -94126.659 245779.27 3707.6338 1960.0549 2497.3459 1103.7994 -27.31745 -66.85609 56 16320 0 2722.0476 -94126.662 0 -94126.662 245779.27 3708.943 1959.6686 2497.5313 1104.2174 -27.23521 -66.849467 57 16320 0 2722.497 -94126.666 0 -94126.666 245779.27 3710.1006 1959.3629 2498.0276 1104.4237 -27.063253 -66.711924 58 16320 0 2722.3642 -94126.668 0 -94126.668 245779.27 3710.9873 1958.7719 2497.3335 1104.8316 -26.984746 -66.665652 59 16320 0 2722.0689 -94126.672 0 -94126.672 245779.27 3711.6512 1957.9106 2496.6448 1105.3149 -26.941067 -66.760451 60 16320 0 2722.3217 -94126.674 0 -94126.674 245779.27 3712.3231 1957.7645 2496.8776 1105.5028 -26.883303 -66.741498 61 16320 0 2723.2929 -94126.677 0 -94126.677 245779.27 3715.2228 1957.7311 2496.9248 1106.3769 -26.72289 -66.699542 62 16320 0 2724.9886 -94126.683 0 -94126.683 245779.27 3721.2383 1956.7272 2497.0003 1108.2077 -26.328758 -66.709676 63 16320 0 2725.9896 -94126.698 0 -94126.698 245779.27 3728.9297 1953.2479 2495.7912 1111.6619 -25.750932 -66.929149 64 16320 0 2725.9988 -94126.707 0 -94126.707 245779.27 3734.8211 1949.5004 2493.6748 1115.3704 -25.25017 -67.040783 65 16320 0 2727.1245 -94126.713 0 -94126.713 245779.27 3742.7069 1945.5676 2493.099 1119.5133 -24.760295 -67.304232 66 16320 0 2728.3821 -94126.724 0 -94126.724 245779.27 3747.4025 1943.6421 2494.1015 1121.4653 -24.642537 -67.677162 67 16320 0 2728.8496 -94126.732 0 -94126.732 245779.27 3750.847 1942.2971 2493.4049 1123.1414 -24.655199 -68.024009 68 16320 0 2728.7741 -94126.734 0 -94126.734 245779.27 3751.3913 1941.8104 2493.1207 1123.6736 -24.716516 -68.096203 69 16320 0 2728.7154 -94126.736 0 -94126.736 245779.27 3751.7751 1941.1032 2493.268 1124.0998 -24.80142 -68.307046 70 16320 0 2728.4243 -94126.737 0 -94126.737 245779.27 3751.8739 1940.4375 2492.9616 1124.3476 -24.878483 -68.46484 71 16320 0 2728.0488 -94126.738 0 -94126.738 245779.27 3752.2605 1939.5207 2492.3652 1124.9253 -24.993215 -68.67237 72 16320 0 2728.0047 -94126.74 0 -94126.74 245779.27 3753.0422 1938.2171 2492.7547 1125.7171 -25.151 -69.084307 73 16320 0 2727.3354 -94126.741 0 -94126.741 245779.27 3753.8211 1936.2208 2491.9643 1126.8667 -25.383792 -69.644231 74 16320 0 2726.9901 -94126.741 0 -94126.741 245779.27 3754.4312 1934.9397 2491.5995 1127.5751 -25.499584 -70.008057 75 16320 0 2727.1227 -94126.742 0 -94126.742 245779.27 3754.7662 1934.7869 2491.8151 1127.7262 -25.480209 -70.065186 76 16320 0 2727.2868 -94126.743 0 -94126.743 245779.27 3755.6792 1934.582 2491.5991 1128.1668 -25.302597 -70.191809 77 16320 0 2728.5355 -94126.745 0 -94126.745 245779.27 3761.3083 1933.2068 2491.0914 1130.5618 -24.241034 -71.08378 78 16320 0 2729.3106 -94126.747 0 -94126.747 245779.27 3764.8261 1932.1153 2490.9904 1132.0723 -23.608417 -71.830682 79 16320 0 2729.4526 -94126.751 0 -94126.751 245779.27 3767.4036 1930.9349 2490.0192 1133.4479 -23.480775 -72.532959 80 16320 0 2729.8477 -94126.753 0 -94126.753 245779.27 3769.4505 1930.2103 2489.8822 1134.4243 -23.414424 -73.026307 81 16320 0 2729.9744 -94126.755 0 -94126.755 245779.27 3769.8524 1930.0447 2490.0261 1134.6587 -23.430129 -73.060809 82 16320 0 2729.8882 -94126.755 0 -94126.755 245779.27 3769.9213 1929.8641 2489.8793 1134.8062 -23.459319 -73.088366 83 16320 0 2729.8626 -94126.756 0 -94126.756 245779.27 3770.1276 1929.4815 2489.9786 1135.0577 -23.500154 -73.184212 84 16320 0 2729.69 -94126.757 0 -94126.757 245779.27 3770.5516 1928.7284 2489.7899 1135.5356 -23.606791 -73.333191 85 16320 0 2729.5812 -94126.757 0 -94126.757 245779.27 3771.111 1927.9466 2489.6861 1136.0442 -23.710083 -73.551262 86 16320 0 2729.6519 -94126.757 0 -94126.757 245779.27 3771.1702 1927.9478 2489.8376 1136.0296 -23.674561 -73.578082 87 16320 0 2729.7671 -94126.758 0 -94126.758 245779.27 3771.459 1927.8941 2489.9481 1136.1001 -23.561938 -73.666015 88 16320 0 2729.7934 -94126.758 0 -94126.758 245779.27 3771.9357 1927.7512 2489.6934 1136.358 -23.43518 -73.799185 89 16320 0 2729.9156 -94126.758 0 -94126.758 245779.27 3772.5303 1927.572 2489.6444 1136.679 -23.295722 -73.932734 90 16320 0 2730.0003 -94126.759 0 -94126.759 245779.27 3772.8435 1927.4473 2489.71 1136.8057 -23.22431 -74.000075 91 16320 0 2730.004 -94126.759 0 -94126.759 245779.27 3772.8769 1927.4052 2489.73 1136.7971 -23.230543 -74.006813 92 16320 0 2730.0234 -94126.759 0 -94126.759 245779.27 3773.2328 1927.2232 2489.6143 1136.8483 -23.260935 -74.11579 93 16320 0 2730.0478 -94126.759 0 -94126.759 245779.27 3773.5003 1927.0879 2489.5554 1136.9143 -23.272784 -74.198643 94 16320 0 2730.0575 -94126.759 0 -94126.759 245779.27 3773.554 1927.0529 2489.5655 1136.971 -23.269382 -74.223847 95 16320 0 2730.0731 -94126.76 0 -94126.76 245779.27 3773.6075 1927.0213 2489.5904 1137.045 -23.247111 -74.247543 96 16320 0 2730.0969 -94126.76 0 -94126.76 245779.27 3773.8255 1926.855 2489.6102 1137.1867 -23.172231 -74.341343 97 16320 0 2730.1018 -94126.76 0 -94126.76 245779.27 3773.8593 1926.8366 2489.6096 1137.2074 -23.16286 -74.354795 98 16320 0 2730.1173 -94126.76 0 -94126.76 245779.27 3773.924 1926.8438 2489.5842 1137.2369 -23.157789 -74.372601 99 16320 0 2730.1565 -94126.76 0 -94126.76 245779.27 3774.098 1926.7988 2489.5727 1137.2658 -23.144953 -74.432526 100 16320 0 2730.2471 -94126.76 0 -94126.76 245779.27 3775.1428 1926.2489 2489.3496 1137.647 -22.992554 -74.790888 101 16320 0 2730.3798 -94126.76 0 -94126.76 245779.27 3776.2937 1925.6785 2489.1673 1138.0713 -22.830478 -75.19235 102 16320 0 2730.6157 -94126.762 0 -94126.762 245779.27 3777.72 1925.049 2489.0781 1138.6684 -22.619487 -75.682606 103 16320 0 2730.739 -94126.763 0 -94126.763 245779.27 3778.5314 1924.6999 2488.9856 1139.1096 -22.452056 -75.980878 104 16320 0 2730.9454 -94126.763 0 -94126.763 245779.27 3779.9716 1923.9555 2488.9091 1139.8704 -22.11654 -76.512044 105 16320 0 2730.9846 -94126.764 0 -94126.764 245779.27 3780.3927 1923.6873 2488.8737 1140.0457 -22.003406 -76.687092 106 16320 0 2730.9655 -94126.764 0 -94126.764 245779.27 3780.4706 1923.6388 2488.787 1140.0297 -22.010036 -76.740004 107 16320 0 2731.0187 -94126.764 0 -94126.764 245779.27 3780.7617 1923.519 2488.7754 1140.0349 -21.962922 -76.826076 108 16320 0 2730.9962 -94126.764 0 -94126.764 245779.27 3780.7502 1923.5104 2488.7278 1140.0435 -21.966272 -76.84594 109 16320 0 2730.9961 -94126.764 0 -94126.764 245779.27 3780.7503 1923.5103 2488.7277 1140.0436 -21.966245 -76.845983 110 16320 0 2730.9961 -94126.764 0 -94126.764 245779.27 3780.7503 1923.5103 2488.7277 1140.0436 -21.966232 -76.846003 111 16320 0 2730.9961 -94126.764 0 -94126.764 245779.27 3780.7503 1923.5103 2488.7276 1140.0436 -21.966226 -76.846013 112 16320 0 2730.9961 -94126.764 0 -94126.764 245779.27 3780.7503 1923.5103 2488.7276 1140.0437 -21.966222 -76.846019 113 16320 0 2730.9961 -94126.764 0 -94126.764 245779.27 3780.7503 1923.5103 2488.7276 1140.0437 -21.966222 -76.846019 Loop time of 8.76349 on 2 procs for 113 steps with 16320 atoms 99.0% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -94122.581665588 -94126.7643944774 -94126.7643944774 Force two-norm initial, final = 2.6847798 0.025780902 Force max component initial, final = 0.27596631 0.00052105326 Final line search alpha, max atom move = 1.5258789e-05 7.9506417e-09 Iterations, force evaluations = 113 447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3099 | 8.3823 | 8.4547 | 2.5 | 95.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24949 | 0.32203 | 0.39457 | 12.8 | 3.67 Output | 0.011142 | 0.011906 | 0.01267 | 0.7 | 0.14 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04727 | | | 0.54 Nlocal: 8160 ave 8160 max 8160 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 12117 ave 12119 max 12115 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 1.14901e+06 ave 1.14908e+06 max 1.14894e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 2298020 Ave neighs/atom = 140.81005 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 = 19 29 7 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 : 113 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) = 12.96 | 12.96 | 12.96 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 113 16320 0 2730.9961 -94126.764 0 -94126.764 245779.27 3780.7503 1923.5103 2488.7276 1140.0437 -21.966222 -76.846019 114 16320 0 2122.0606 -94126.853 0 -94126.853 245832.53 3133.9641 1348.0731 1884.1446 1134.6848 -14.035393 -66.052886 115 16320 0 1550.4766 -94126.918 0 -94126.918 245882.47 2518.6404 814.70579 1318.0836 1128.7121 -7.3716676 -55.227356 116 16320 0 1030.0272 -94126.966 0 -94126.966 245927.88 1946.5665 338.95686 804.55814 1121.8328 -2.0580388 -44.429557 117 16320 0 582.44607 -94126.998 0 -94126.998 245966.91 1436.3017 -54.770886 365.80743 1113.5561 1.5630727 -33.652663 118 16320 0 239.69445 -94127.022 0 -94127.022 245996.82 1015.1288 -330.74574 34.700323 1102.8249 3.2679932 -23.071165 119 16320 0 40.241852 -94127.044 0 -94127.044 246014.24 715.83315 -446.01658 -149.09102 1087.8187 2.9906039 -13.297815 120 16320 0 -6.8294901 -94127.069 0 -94127.069 246018.31 548.2654 -392.82839 -175.92548 1066.132 1.4938331 -5.8583466 121 16320 0 1.1886902 -94127.089 0 -94127.089 246017.58 456.9043 -303.72272 -149.61551 1042.3434 0.83871504 -2.7025646 122 16320 0 -0.25131901 -94127.106 0 -94127.106 246017.68 373.65559 -239.76393 -134.64561 1016.5803 0.53501153 -1.3914675 123 16320 0 0.07663236 -94127.12 0 -94127.12 246017.63 306.7308 -186.86482 -119.63608 989.19725 0.40651145 -0.7642081 124 16320 0 -0.018562778 -94127.133 0 -94127.133 246017.62 251.45624 -144.87153 -106.6404 960.3843 0.2698396 -0.43348066 125 16320 0 -0.020949178 -94127.144 0 -94127.144 246017.6 206.37097 -111.38143 -95.052384 930.42704 0.23881222 -0.2116157 126 16320 0 -0.049777418 -94127.155 0 -94127.155 246017.58 169.59413 -84.908001 -84.83546 899.4741 0.15449868 -0.066100572 127 16320 0 -0.055198168 -94127.164 0 -94127.164 246017.56 139.74831 -64.106194 -75.807712 867.69821 0.13231554 0.049482649 128 16320 0 -0.08668502 -94127.173 0 -94127.173 246017.54 115.60987 -47.939447 -67.930477 835.24571 0.11519239 0.12747558 129 16320 0 -0.091403593 -94127.182 0 -94127.182 246017.52 96.180639 -35.451006 -61.003844 802.21538 0.075649586 0.18601467 130 16320 0 -0.12002255 -94127.19 0 -94127.19 246017.49 80.581333 -25.954213 -54.987188 768.6753 0.079090044 0.23952069 131 16320 0 -0.1053734 -94127.197 0 -94127.197 246017.47 68.123198 -18.747176 -49.692142 734.75328 0.026738751 0.24870883 132 16320 0 -0.11824548 -94127.205 0 -94127.205 246017.44 58.140956 -13.408164 -45.087529 700.5031 0.056437556 0.28869357 133 16320 0 -0.098644577 -94127.211 0 -94127.211 246017.42 50.212182 -9.4563521 -41.051763 666.00242 -0.0083577814 0.27975573 134 16320 0 -0.12433138 -94127.218 0 -94127.218 246017.39 43.790668 -6.6538784 -37.509783 631.25535 0.079193113 0.29977174 135 16320 0 -0.020589973 -94127.224 0 -94127.224 246017.37 38.714209 -4.5368424 -34.239137 596.38648 -0.0602482 0.25430501 136 16320 0 -0.14333168 -94127.23 0 -94127.23 246017.36 34.346836 -3.2791391 -31.497692 561.33068 0.13535284 0.32758757 137 16320 0 0.00066705561 -94127.235 0 -94127.235 246017.32 30.977118 -2.1907328 -28.784384 526.16866 -0.20658114 0.1575559 138 16320 0 -0.11285644 -94127.24 0 -94127.24 246017.32 27.898136 -1.6331474 -26.603558 490.99866 0.43142559 0.430211 139 16320 0 0.026299743 -94127.244 0 -94127.244 246017.29 25.446007 -1.0777376 -24.28937 455.73069 -0.87922939 -0.16026218 140 16320 0 -0.18336954 -94127.249 0 -94127.249 246017.29 22.867488 -1.0008443 -22.416752 420.40473 2.0800299 1.1612598 141 16320 0 0.29741334 -94127.252 0 -94127.252 246017.24 21.300111 -0.32384908 -20.084022 385.07505 -5.4606634 -2.2488371 142 16320 0 -0.77872464 -94127.256 0 -94127.256 246017.32 17.870461 -1.2711016 -18.935533 349.62957 16.211032 7.3992207 143 16320 0 1.9696551 -94127.258 0 -94127.258 246017.07 19.569092 1.5954903 -15.255618 314.39014 -52.947223 -23.373301 144 16320 0 -0.21526919 -94127.261 0 -94127.261 246017.25 14.413233 -0.53236696 -14.526674 278.81101 25.30867 11.394312 145 16320 0 -0.65040216 -94127.264 0 -94127.264 246017.28 12.582446 -0.87985813 -13.653795 243.46789 -13.932093 -6.0839693 146 16320 0 1.8542406 -94127.266 0 -94127.266 246017.05 12.392432 1.6571869 -8.4868974 207.92668 44.886257 20.074819 147 16320 0 0.24132132 -94127.267 0 -94127.267 246017.19 9.6911999 0.10008837 -9.0673243 172.60876 -13.094139 -5.6974024 148 16320 0 -1.4256981 -94127.268 0 -94127.268 246017.33 5.6562055 -1.5283919 -8.4049078 137.17921 25.028043 11.140652 149 16320 0 0.11018809 -94127.269 0 -94127.269 246017.2 6.6503364 0.036142386 -6.3559145 119.54564 -5.8645687 -2.5496724 150 16320 0 0.19017973 -94127.269 0 -94127.269 246017.19 5.5334073 0.12102993 -5.083898 101.80569 10.577132 4.7445783 151 16320 0 0.18881513 -94127.269 0 -94127.269 246017.19 5.5312953 0.11964985 -5.0844998 101.77118 10.491871 4.7068264 152 16320 0 0.187698 -94127.269 0 -94127.269 246017.19 5.5302745 0.11852356 -5.0857041 101.75399 10.415076 4.6728155 153 16320 0 0.18742035 -94127.269 0 -94127.269 246017.19 5.5300191 0.11824364 -5.0860017 101.74969 10.396015 4.6643735 154 16320 0 0.1873857 -94127.269 0 -94127.269 246017.19 5.5299872 0.1182087 -5.0860388 101.74915 10.393637 4.6633202 155 16320 0 0.1873857 -94127.269 0 -94127.269 246017.19 5.5299872 0.1182087 -5.0860388 101.74915 10.393637 4.6633202 Loop time of 2.18234 on 2 procs for 42 steps with 16320 atoms 98.0% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -94126.7643944766 -94127.2688906306 -94127.2688906306 Force two-norm initial, final = 764.20925 12.55648 Force max component initial, final = 579.97983 10.401791 Final line search alpha, max atom move = 7.3346934e-11 7.6293945e-10 Iterations, force evaluations = 42 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9737 | 1.9907 | 2.0077 | 1.2 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069004 | 0.086112 | 0.10322 | 5.8 | 3.95 Output | 0.0037049 | 0.0039784 | 0.004252 | 0.4 | 0.18 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1015 | | | 4.65 Nlocal: 8160 ave 8170 max 8150 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 12125.5 ave 12128 max 12123 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 1.14775e+06 ave 1.1488e+06 max 1.1467e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 2295500 Ave neighs/atom = 140.65564 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:12