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 22.171705) with tilt (0 -0.40074629 0) 1 by 2 by 1 MPI processor grid reading atoms ... 13056 atoms reading velocities ... 13056 velocities read_data CPU = 0.051 seconds Changing box ... triclinic box = (0 0 0) to (76.83013 115.42625 22.171705) with tilt (0 -0.40074629 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 6 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) = 11.92 | 11.92 | 11.92 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 13056 0 2818.5026 -75298.065 0 -75298.065 196623.42 3472.0614 2241.443 2742.0033 718.33547 -43.948552 -53.978267 1 13056 0 2791.4378 -75298.382 0 -75298.382 196623.42 3449.685 2220.5062 2704.1222 715.08163 -44.206575 -53.576345 2 13056 0 2771.8269 -75298.661 0 -75298.661 196623.42 3422.3786 2200.1586 2692.9435 699.18786 -44.536145 -53.747012 3 13056 0 2748.5851 -75298.833 0 -75298.833 196623.42 3400.5356 2178.9868 2666.2329 692.76986 -43.847377 -52.107248 4 13056 0 2730.3922 -75298.969 0 -75298.969 196623.42 3383.6535 2154.1536 2653.3695 697.95903 -40.582929 -48.429019 5 13056 0 2720.0906 -75299.08 0 -75299.08 196623.42 3374.7151 2138.9705 2646.5863 700.50159 -37.169281 -44.936864 6 13056 0 2704.6284 -75299.265 0 -75299.265 196623.42 3368.499 2119.2257 2626.1605 705.65623 -30.701207 -39.171172 7 13056 0 2696.8748 -75299.424 0 -75299.424 196623.42 3374.39 2108.8756 2607.3587 715.74134 -24.449635 -34.497878 8 13056 0 2700.1948 -75299.584 0 -75299.584 196623.42 3386.0948 2106.2238 2608.2659 727.92615 -22.209751 -33.676337 9 13056 0 2700.0207 -75299.702 0 -75299.702 196623.42 3397.6054 2104.0138 2598.4428 740.64703 -22.177665 -35.50609 10 13056 0 2697.9916 -75299.85 0 -75299.85 196623.42 3407.3638 2099.6783 2586.9326 753.44154 -23.927488 -39.482801 11 13056 0 2701.1829 -75299.976 0 -75299.976 196623.42 3422.7249 2096.7205 2584.1034 772.168 -25.782448 -44.002571 12 13056 0 2703.1934 -75300.117 0 -75300.117 196623.42 3440.0343 2091.7249 2577.821 796.95414 -28.005075 -48.319755 13 13056 0 2704.2199 -75300.208 0 -75300.208 196623.42 3453.1861 2084.7062 2574.7674 817.48214 -29.362713 -51.392905 14 13056 0 2707.6283 -75300.3 0 -75300.3 196623.42 3488.1787 2074.5502 2560.1559 862.32847 -30.666565 -55.18658 15 13056 0 2716.6837 -75300.421 0 -75300.421 196623.42 3528.5883 2067.0827 2554.38 909.00128 -29.659624 -55.937205 16 13056 0 2713.5479 -75300.508 0 -75300.508 196623.42 3528.14 2060.7362 2551.7674 913.23351 -29.310058 -55.893723 17 13056 0 2709.2018 -75300.565 0 -75300.565 196623.42 3526.6976 2056.1676 2544.7403 915.54725 -28.582203 -55.38635 18 13056 0 2706.366 -75300.615 0 -75300.615 196623.42 3524.2096 2051.9603 2542.9281 915.90355 -27.503425 -54.502848 19 13056 0 2702.9687 -75300.656 0 -75300.656 196623.42 3523.7657 2048.3704 2536.7699 917.54268 -26.114091 -53.25455 20 13056 0 2701.3577 -75300.68 0 -75300.68 196623.42 3524.1436 2046.8678 2533.0617 918.29047 -25.810317 -53.112572 21 13056 0 2701.5749 -75300.7 0 -75300.7 196623.42 3524.8871 2046.0955 2533.7422 918.44566 -25.386972 -52.887187 22 13056 0 2700.1301 -75300.717 0 -75300.717 196623.42 3525.5629 2043.5521 2531.2753 921.27435 -24.934694 -52.489719 23 13056 0 2697.7239 -75300.741 0 -75300.741 196623.42 3527.2505 2038.2148 2527.7063 927.04173 -24.449319 -52.537651 24 13056 0 2695.7539 -75300.801 0 -75300.801 196623.42 3534.5297 2031.2598 2521.4723 937.28624 -24.304567 -53.231292 25 13056 0 2698.053 -75300.852 0 -75300.852 196623.42 3547.2509 2028.3148 2518.5934 947.60591 -24.367193 -54.161303 26 13056 0 2702.1347 -75300.91 0 -75300.91 196623.42 3565.1004 2024.7411 2516.5626 962.35223 -25.044348 -55.972957 27 13056 0 2707.2199 -75300.974 0 -75300.974 196623.42 3592.3653 2017.6637 2511.6308 990.50812 -26.311634 -59.452878 28 13056 0 2713.3054 -75301.053 0 -75301.053 196623.42 3622.244 2008.6884 2508.9838 1025.2374 -26.942606 -62.623576 29 13056 0 2718.9046 -75301.108 0 -75301.108 196623.42 3649.2247 1998.6222 2508.8668 1058.3523 -27.735739 -65.459429 30 13056 0 2720.1475 -75301.16 0 -75301.16 196623.42 3661.1894 1993.0096 2506.2436 1074.9469 -28.291911 -66.98748 31 13056 0 2719.2394 -75301.18 0 -75301.18 196623.42 3661.1591 1992.0705 2504.4885 1075.8164 -28.329762 -67.219149 32 13056 0 2719.7853 -75301.193 0 -75301.193 196623.42 3662.2218 1991.2889 2505.8451 1076.2235 -28.337296 -67.322518 33 13056 0 2719.6424 -75301.206 0 -75301.206 196623.42 3664.754 1989.512 2504.6611 1078.5566 -28.307807 -67.636141 34 13056 0 2718.4699 -75301.215 0 -75301.215 196623.42 3664.979 1987.922 2502.5086 1080.2563 -28.363355 -67.692299 35 13056 0 2717.8069 -75301.223 0 -75301.223 196623.42 3665.1867 1986.0756 2502.1583 1081.6349 -28.50224 -67.859992 36 13056 0 2718.5397 -75301.226 0 -75301.226 196623.42 3665.7992 1986.1844 2503.6354 1081.7215 -28.484045 -67.83403 37 13056 0 2719.6488 -75301.233 0 -75301.233 196623.42 3668.6674 1985.8729 2504.406 1083.2856 -28.478106 -67.836163 38 13056 0 2719.4196 -75301.24 0 -75301.24 196623.42 3670.3049 1984.7911 2503.1627 1084.7244 -28.428124 -67.922078 39 13056 0 2719.6726 -75301.246 0 -75301.246 196623.42 3672.3376 1983.4828 2503.1974 1086.2334 -28.350972 -67.879944 40 13056 0 2720.3792 -75301.255 0 -75301.255 196623.42 3677.5168 1980.7062 2502.9145 1090.1364 -28.069471 -67.465672 41 13056 0 2721.5867 -75301.268 0 -75301.268 196623.42 3684.836 1977.0193 2502.9049 1095.4774 -27.539091 -66.906227 42 13056 0 2722.9683 -75301.276 0 -75301.276 196623.42 3690.8306 1974.7786 2503.2957 1098.7331 -27.143006 -66.533948 43 13056 0 2723.2742 -75301.282 0 -75301.282 196623.42 3693.0246 1974.1587 2502.6391 1099.5478 -27.070531 -66.368374 44 13056 0 2723.5684 -75301.285 0 -75301.285 196623.42 3693.8233 1974.1712 2502.7106 1099.5707 -26.982096 -66.25554 45 13056 0 2724.0381 -75301.289 0 -75301.289 196623.42 3694.6985 1974.0662 2503.3495 1098.5328 -26.749584 -65.893244 46 13056 0 2723.8848 -75301.3 0 -75301.3 196623.42 3697.2003 1972.9119 2501.5421 1096.793 -26.398256 -65.144048 47 13056 0 2723.5924 -75301.304 0 -75301.304 196623.42 3697.9308 1971.9812 2500.8653 1096.5645 -26.326203 -65.055288 48 13056 0 2723.4032 -75301.307 0 -75301.307 196623.42 3698.3761 1971.0732 2500.7603 1096.8083 -26.291319 -65.044148 49 13056 0 2723.1354 -75301.309 0 -75301.309 196623.42 3699.047 1970.0154 2500.3438 1097.3194 -26.280723 -65.08849 50 13056 0 2722.9992 -75301.311 0 -75301.311 196623.42 3699.1708 1969.6512 2500.1754 1097.4929 -26.351542 -65.187751 51 13056 0 2722.9388 -75301.312 0 -75301.312 196623.42 3699.5796 1969.0814 2500.1554 1097.8194 -26.441593 -65.313965 52 13056 0 2722.6251 -75301.315 0 -75301.315 196623.42 3701.9827 1966.4018 2499.4909 1099.7569 -26.786119 -65.856512 53 13056 0 2722.3198 -75301.319 0 -75301.319 196623.42 3705.2848 1962.7751 2498.8994 1102.3002 -27.254522 -66.654214 54 13056 0 2721.9889 -75301.323 0 -75301.323 196623.42 3705.9249 1961.5282 2498.5135 1102.8116 -27.333755 -66.797467 55 13056 0 2721.6781 -75301.327 0 -75301.327 196623.42 3707.6343 1960.0543 2497.3457 1103.7997 -27.317512 -66.856201 56 13056 0 2722.0476 -75301.329 0 -75301.329 196623.42 3708.9436 1959.6679 2497.5312 1104.2179 -27.235282 -66.849592 57 13056 0 2722.4971 -75301.332 0 -75301.332 196623.42 3710.1016 1959.3622 2498.0275 1104.4243 -27.063304 -66.712036 58 13056 0 2722.3641 -75301.334 0 -75301.334 196623.42 3710.9882 1958.771 2497.3332 1104.8322 -26.984804 -66.665782 59 13056 0 2722.0688 -75301.338 0 -75301.338 196623.42 3711.6521 1957.9096 2496.6446 1105.3155 -26.941119 -66.760582 60 13056 0 2722.3217 -75301.339 0 -75301.339 196623.42 3712.3239 1957.7637 2496.8774 1105.5034 -26.883353 -66.741604 61 13056 0 2723.2929 -75301.342 0 -75301.342 196623.42 3715.2234 1957.7305 2496.9247 1106.3773 -26.722919 -66.699627 62 13056 0 2724.9892 -75301.346 0 -75301.346 196623.42 3721.2403 1956.727 2497.0004 1108.2083 -26.328668 -66.709647 63 13056 0 2725.989 -75301.358 0 -75301.358 196623.42 3728.9328 1953.2438 2495.7904 1111.6664 -25.753108 -66.927284 64 13056 0 2726.0005 -75301.366 0 -75301.366 196623.42 3734.8275 1949.4997 2493.6742 1115.3728 -25.249625 -67.040685 65 13056 0 2727.127 -75301.37 0 -75301.37 196623.42 3742.7185 1945.5649 2493.0975 1119.5183 -24.759358 -67.304119 66 13056 0 2728.3866 -75301.379 0 -75301.379 196623.42 3747.423 1943.6356 2494.1013 1121.4747 -24.640982 -67.677562 67 13056 0 2728.8557 -75301.385 0 -75301.385 196623.42 3750.875 1942.2879 2493.4041 1123.1548 -24.653444 -68.024613 68 13056 0 2728.78 -75301.387 0 -75301.387 196623.42 3751.4203 1941.8008 2493.1189 1123.6877 -24.714824 -68.096739 69 13056 0 2728.7238 -75301.389 0 -75301.389 196623.42 3751.8052 1941.0967 2493.2694 1124.1138 -24.796123 -68.30859 70 13056 0 2728.4303 -75301.39 0 -75301.39 196623.42 3751.9042 1940.4264 2492.9604 1124.3624 -24.877101 -68.46597 71 13056 0 2728.0527 -75301.39 0 -75301.39 196623.42 3752.2909 1939.5065 2492.3607 1124.9416 -24.99221 -68.674108 72 13056 0 2728.0069 -75301.392 0 -75301.392 196623.42 3753.0759 1938.196 2492.7487 1125.738 -25.150869 -69.08787 73 13056 0 2727.3371 -75301.393 0 -75301.393 196623.42 3753.8483 1936.2024 2491.9607 1126.8852 -25.385071 -69.644408 74 13056 0 2726.9876 -75301.393 0 -75301.393 196623.42 3754.4681 1934.9056 2491.5891 1127.6022 -25.500752 -70.015549 75 13056 0 2727.1247 -75301.393 0 -75301.393 196623.42 3754.8039 1934.7577 2491.8124 1127.7506 -25.480726 -70.071466 76 13056 0 2727.296 -75301.394 0 -75301.394 196623.42 3755.7318 1934.5591 2491.5972 1128.1993 -25.302278 -70.198192 77 13056 0 2727.8848 -75301.396 0 -75301.396 196623.42 3758.5414 1933.8248 2491.2881 1129.404 -24.761613 -70.628386 78 13056 0 2728.0899 -75301.397 0 -75301.397 196623.42 3759.5972 1933.3458 2491.3266 1129.8393 -24.549679 -70.894956 79 13056 0 2728.2411 -75301.398 0 -75301.398 196623.42 3761.3506 1932.6702 2490.7025 1130.7027 -24.392317 -71.324702 80 13056 0 2728.9455 -75301.4 0 -75301.4 196623.42 3764.531 1931.9232 2490.3825 1132.0639 -24.186994 -71.930718 81 13056 0 2729.5127 -75301.402 0 -75301.402 196623.42 3766.6454 1931.3589 2490.5338 1133.0149 -24.021811 -72.316975 82 13056 0 2729.3607 -75301.403 0 -75301.403 196623.42 3767.4773 1930.6029 2490.0018 1133.713 -23.864109 -72.500381 83 13056 0 2729.431 -75301.404 0 -75301.404 196623.42 3768.175 1930.111 2490.0069 1134.1805 -23.752662 -72.657569 84 13056 0 2729.5545 -75301.404 0 -75301.404 196623.42 3768.4249 1930.0125 2490.2263 1134.254 -23.751671 -72.710222 85 13056 0 2729.3638 -75301.404 0 -75301.404 196623.42 3768.5254 1929.6971 2489.8689 1134.3991 -23.766417 -72.796511 86 13056 0 2729.3377 -75301.404 0 -75301.404 196623.42 3768.6456 1929.5389 2489.8286 1134.4882 -23.762934 -72.85482 87 13056 0 2729.4163 -75301.405 0 -75301.405 196623.42 3768.7094 1929.551 2489.9885 1134.5089 -23.757649 -72.862573 88 13056 0 2729.4962 -75301.405 0 -75301.405 196623.42 3768.8997 1929.4808 2490.108 1134.6465 -23.737193 -72.897463 89 13056 0 2729.4286 -75301.405 0 -75301.405 196623.42 3769.1159 1929.2053 2489.9645 1134.8364 -23.718025 -72.980443 90 13056 0 2729.4102 -75301.405 0 -75301.405 196623.42 3769.6693 1928.7155 2489.8459 1135.2068 -23.683454 -73.170101 91 13056 0 2729.5821 -75301.406 0 -75301.406 196623.42 3771.084 1927.7883 2489.8738 1136.0186 -23.592724 -73.583531 92 13056 0 2729.8216 -75301.407 0 -75301.407 196623.42 3774.0096 1925.9083 2489.5469 1137.7793 -23.344411 -74.446411 93 13056 0 2729.8781 -75301.407 0 -75301.407 196623.42 3774.6933 1925.4731 2489.4678 1138.1886 -23.285523 -74.641194 94 13056 0 2729.8937 -75301.408 0 -75301.408 196623.42 3774.9101 1925.313 2489.458 1138.2946 -23.246575 -74.701462 95 13056 0 2729.9899 -75301.408 0 -75301.408 196623.42 3775.0414 1925.422 2489.5061 1138.2166 -23.18036 -74.713342 96 13056 0 2730.2105 -75301.408 0 -75301.408 196623.42 3775.4727 1925.7507 2489.408 1138.0682 -22.94282 -74.740495 97 13056 0 2730.3606 -75301.409 0 -75301.409 196623.42 3775.7238 1925.982 2489.3761 1138.0108 -22.808104 -74.78774 98 13056 0 2730.4596 -75301.409 0 -75301.409 196623.42 3775.8514 1926.0822 2489.4452 1137.9816 -22.767959 -74.843789 99 13056 0 2730.432 -75301.409 0 -75301.409 196623.42 3776.116 1925.9093 2489.2706 1138.0874 -22.742665 -74.975042 100 13056 0 2730.4435 -75301.409 0 -75301.409 196623.42 3776.4366 1925.729 2489.1647 1138.2006 -22.688566 -75.137834 101 13056 0 2730.5046 -75301.409 0 -75301.409 196623.42 3776.6136 1925.6636 2489.2366 1138.2614 -22.664808 -75.227598 102 13056 0 2730.5073 -75301.409 0 -75301.409 196623.42 3776.6136 1925.6588 2489.2495 1138.2732 -22.660072 -75.227157 103 13056 0 2730.5072 -75301.409 0 -75301.409 196623.42 3776.6135 1925.6565 2489.2515 1138.2749 -22.659212 -75.227551 104 13056 0 2730.5072 -75301.409 0 -75301.409 196623.42 3776.6135 1925.6564 2489.2516 1138.275 -22.659185 -75.227565 105 13056 0 2730.5072 -75301.409 0 -75301.409 196623.42 3776.6135 1925.6564 2489.2516 1138.275 -22.659178 -75.227568 106 13056 0 2730.5072 -75301.409 0 -75301.409 196623.42 3776.6135 1925.6564 2489.2516 1138.275 -22.659178 -75.227568 Loop time of 6.54914 on 2 procs for 106 steps with 13056 atoms 98.6% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -75298.0653324348 -75301.4093537994 -75301.4093537994 Force two-norm initial, final = 2.4013401 0.037728856 Force max component initial, final = 0.27596631 0.00073906064 Final line search alpha, max atom move = 7.6293945e-06 5.6385852e-09 Iterations, force evaluations = 106 403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2148 | 6.2482 | 6.2815 | 1.3 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22247 | 0.25565 | 0.28884 | 6.6 | 3.90 Output | 0.0088876 | 0.0095952 | 0.010303 | 0.7 | 0.15 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03573 | | | 0.55 Nlocal: 6528 ave 6528 max 6528 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 11175 ave 11177 max 11173 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: 919208 ave 919264 max 919152 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1838416 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 6 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 : 106 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) = 12.17 | 12.17 | 12.17 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 106 13056 0 2730.5072 -75301.409 0 -75301.409 196623.42 3776.6135 1925.6564 2489.2516 1138.275 -22.659178 -75.227568 107 13056 0 2121.0063 -75301.48 0 -75301.48 196666.07 3129.3015 1349.5908 1884.1266 1132.8502 -10.126956 -58.16797 108 13056 0 1548.8129 -75301.533 0 -75301.533 196706.06 2513.4283 815.55044 1317.46 1126.8031 -2.0386784 -43.243761 109 13056 0 1027.8582 -75301.57 0 -75301.57 196742.42 1940.9656 339.24696 803.36205 1119.9114 2.1579811 -30.374668 110 13056 0 579.93514 -75301.596 0 -75301.596 196773.67 1430.4612 -54.870126 364.21432 1111.6108 3.2482259 -19.473218 111 13056 0 237.24853 -75301.615 0 -75301.615 196797.59 1009.3533 -330.75672 33.148989 1100.8328 2.3276467 -10.572613 112 13056 0 38.713729 -75301.633 0 -75301.633 196811.46 710.86533 -445.01151 -149.71263 1085.7699 0.99957084 -4.0751334 113 13056 0 -6.6392002 -75301.653 0 -75301.653 196814.6 545.38934 -390.43058 -174.87636 1064.0836 0.42064025 -0.93344179 114 13056 0 1.1633983 -75301.669 0 -75301.669 196814.03 454.21308 -301.8675 -148.85538 1040.2919 0.25217764 -0.59394602 115 13056 0 -0.25499278 -75301.682 0 -75301.682 196814.11 371.34551 -238.17998 -133.93051 1014.5037 0.29163243 -0.39486319 116 13056 0 0.095270415 -75301.693 0 -75301.693 196814.07 304.77243 -185.49868 -118.98794 987.10239 0.15281665 -0.31516585 117 13056 0 -0.028951652 -75301.703 0 -75301.703 196814.06 249.75109 -143.76185 -106.0761 958.25075 0.22334312 -0.12157348 118 13056 0 0.0023817093 -75301.712 0 -75301.712 196814.04 204.95858 -110.42624 -94.525193 928.28906 0.0080550707 -0.10775106 119 13056 0 -0.057747149 -75301.721 0 -75301.721 196814.03 168.35772 -84.139477 -84.391486 897.31223 0.28646697 0.077113049 120 13056 0 -0.051021704 -75301.728 0 -75301.728 196814.01 138.72924 -63.475052 -75.407252 865.51135 -0.23195815 -0.074813869 121 13056 0 -0.079617411 -75301.736 0 -75301.736 196814 114.74642 -47.421381 -67.563895 833.04747 0.60729472 0.35442134 122 13056 0 -0.093597539 -75301.742 0 -75301.742 196813.98 95.469941 -35.050242 -60.700492 799.98864 -0.97765515 -0.31966288 123 13056 0 -0.11386625 -75301.749 0 -75301.749 196813.96 79.949304 -25.625407 -54.665496 766.4368 2.0844561 1.0713309 124 13056 0 -0.098105231 -75301.755 0 -75301.755 196813.94 67.671937 -18.483573 -49.482679 732.5207 -4.2980775 -1.7686422 125 13056 0 -0.13865456 -75301.761 0 -75301.761 196813.92 57.575842 -13.234805 -44.757001 698.21714 9.7918671 4.5734012 126 13056 0 -0.050446391 -75301.766 0 -75301.766 196813.9 50.209075 -9.2663784 -41.094036 663.80708 -23.631025 -10.409232 127 13056 0 -0.14814572 -75301.771 0 -75301.771 196813.89 42.666871 -6.4769894 -36.634319 628.88192 54.816017 24.686766 128 13056 0 -0.043254524 -75301.776 0 -75301.776 196813.87 38.459976 -4.1110535 -34.478686 594.29927 -45.338197 -20.086969 129 13056 0 -0.088429357 -75301.781 0 -75301.781 196813.85 32.971965 -2.4555368 -30.781716 559.19981 12.134498 5.597757 130 13056 0 -0.022314928 -75301.785 0 -75301.785 196813.83 30.345683 -1.6291884 -28.783439 524.14415 -29.6104 -13.08594 131 13056 0 -0.090605921 -75301.788 0 -75301.788 196813.82 26.200547 -1.2151117 -25.257253 488.66694 72.408667 32.509275 132 13056 0 -0.10682051 -75301.792 0 -75301.792 196813.81 24.347326 -0.8386926 -23.829095 453.51403 14.8037 6.7858151 133 13056 0 0.14239468 -75301.795 0 -75301.795 196813.79 23.539157 -0.48582656 -22.626147 418.35105 -63.04843 -28.0191 134 13056 0 -0.0070143562 -75301.798 0 -75301.798 196813.78 20.152072 -0.51491412 -19.658201 382.75404 32.91161 14.729732 135 13056 0 -0.071317253 -75301.801 0 -75301.801 196813.78 18.632829 -0.49697424 -18.349806 347.45512 -6.5709097 -2.7921065 136 13056 0 0.097445637 -75301.804 0 -75301.804 196813.76 16.371821 -0.26444559 -15.815039 311.93962 34.228584 15.300724 137 13056 0 0.040930631 -75301.805 0 -75301.805 196813.76 16.212336 -0.29651376 -15.79303 294.37834 -30.987334 -13.692379 138 13056 0 -0.13999804 -75301.807 0 -75301.807 196813.76 13.7655 -0.41101797 -13.774476 258.91105 -0.46350062 -0.10637207 139 13056 0 0.52189101 -75301.808 0 -75301.808 196813.71 12.471741 0.30406241 -11.21013 223.47756 3.7954565 1.7109387 140 13056 0 -2.3990838 -75301.81 0 -75301.81 196813.91 8.1834773 -2.5720069 -12.808722 188.15879 -36.595327 -16.019739 141 13056 0 -0.81964716 -75301.81 0 -75301.81 196813.8 8.030367 -0.97286654 -9.5164419 170.30688 24.229058 10.902093 142 13056 0 3.2242323 -75301.811 0 -75301.811 196813.52 10.251471 3.1351931 -3.7139673 134.9343 18.337608 8.0135895 143 13056 0 1.452132 -75301.811 0 -75301.811 196813.64 8.6249539 1.3609737 -5.6295317 132.89683 -0.68223479 -0.34678558 144 13056 0 -2.0478096 -75301.811 0 -75301.811 196813.89 4.6344548 -2.1401452 -8.6377385 124.05297 1.21409 0.66099545 145 13056 0 3.1964937 -75301.811 0 -75301.811 196813.52 9.458798 3.1222062 -2.9915232 115.22944 -4.6455992 -2.1133985 146 13056 0 1.2062053 -75301.811 0 -75301.811 196813.66 7.2808834 1.1275779 -4.7898455 112.99698 0.93445983 0.4008509 147 13056 0 0.99407315 -75301.811 0 -75301.811 196813.67 7.0427777 0.91489329 -4.9754515 112.44269 0.63715536 0.27618231 148 13056 0 0.90688298 -75301.811 0 -75301.811 196813.68 6.9419753 0.82747675 -5.0488031 112.16546 0.53242178 0.23278232 149 13056 0 0.86702176 -75301.811 0 -75301.811 196813.68 6.8951864 0.78751265 -5.0816338 112.02683 0.48859483 0.21475624 150 13056 0 0.86463726 -75301.811 0 -75301.811 196813.68 6.8923658 0.78512202 -5.083576 112.01817 0.4860792 0.21372548 151 13056 0 0.86404273 -75301.811 0 -75301.811 196813.68 6.8916621 0.78452596 -5.0840599 112.016 0.4854535 0.21346916 152 13056 0 0.86404273 -75301.811 0 -75301.811 196813.68 6.8916621 0.78452596 -5.0840599 112.016 0.4854535 0.21346916 Loop time of 1.96904 on 2 procs for 46 steps with 13056 atoms 97.7% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -75301.4093537994 -75301.8114907346 -75301.8114907346 Force two-norm initial, final = 611.44054 9.2277142 Force max component initial, final = 463.47618 9.1610759 Final line search alpha, max atom move = 8.3280552e-11 7.6293945e-10 Iterations, force evaluations = 46 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7794 | 1.7939 | 1.8083 | 1.1 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078141 | 0.092652 | 0.10716 | 4.8 | 4.71 Output | 0.0034292 | 0.0037169 | 0.0040045 | 0.5 | 0.19 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0788 | | | 4.00 Nlocal: 6528 ave 6536 max 6520 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 11181 ave 11184 max 11178 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: 918216 ave 919072 max 917360 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1836432 Ave neighs/atom = 140.65809 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:09