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 (76.830136 115.42626 22.171707) with tilt (0 -0.40074632 0) 1 by 2 by 1 MPI processor grid reading atoms ... 13056 atoms reading velocities ... 13056 velocities read_data CPU = 0.046 seconds Changing box ... triclinic box = (0 0 0) to (76.830136 115.42626 22.171707) with tilt (0 -0.40074632 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_601539325066_000#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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, 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 2805.4938 -75298.061 0 -75298.061 196623.46 3458.9498 2229.3123 2728.2193 719.75103 -43.884651 -54.02848 1 13056 0 2777.6397 -75298.378 0 -75298.378 196623.46 3435.695 2207.5503 2689.674 716.71369 -44.178855 -53.72218 2 13056 0 2757.0074 -75298.658 0 -75298.658 196623.46 3407.3467 2186.1901 2677.4853 700.98924 -44.587102 -53.734562 3 13056 0 2734.086 -75298.83 0 -75298.83 196623.46 3386.0178 2165.4651 2650.775 694.62059 -43.791754 -52.064871 4 13056 0 2715.572 -75298.965 0 -75298.965 196623.46 3369.1047 2140.0658 2637.5457 700.05082 -40.524019 -48.334156 5 13056 0 2703.2075 -75299.077 0 -75299.077 196623.46 3358.3978 2122.7375 2628.4873 702.72023 -37.091137 -44.819932 6 13056 0 2687.0484 -75299.262 0 -75299.262 196623.46 3351.6908 2102.1573 2607.2972 708.4626 -30.601383 -39.048337 7 13056 0 2680.8035 -75299.421 0 -75299.421 196623.46 3359.275 2093.5656 2589.57 718.64917 -24.274184 -34.186602 8 13056 0 2683.1789 -75299.581 0 -75299.581 196623.46 3370.1091 2090.1327 2589.2949 730.62412 -22.067945 -33.52461 9 13056 0 2682.6465 -75299.699 0 -75299.699 196623.46 3381.2476 2087.7921 2578.8999 743.43863 -22.070679 -35.283285 10 13056 0 2681.3741 -75299.847 0 -75299.847 196623.46 3391.7757 2084.7658 2567.5809 756.41186 -23.757882 -39.374489 11 13056 0 2686.4476 -75299.972 0 -75299.972 196623.46 3409.1246 2083.8415 2566.3768 775.463 -25.814138 -43.931815 12 13056 0 2689.4992 -75300.114 0 -75300.114 196623.46 3428.0211 2079.8342 2560.6423 800.22355 -27.97821 -48.151821 13 13056 0 2690.9286 -75300.203 0 -75300.203 196623.46 3441.3392 2073.4407 2558.0059 819.74175 -29.300431 -51.114499 14 13056 0 2696.8883 -75300.293 0 -75300.293 196623.46 3479.0607 2065.9236 2545.6806 863.59825 -30.421345 -54.710442 15 13056 0 2707.5978 -75300.412 0 -75300.412 196623.46 3520.8348 2060.3522 2541.6063 909.51846 -29.669756 -55.669838 16 13056 0 2703.5393 -75300.503 0 -75300.503 196623.46 3518.2703 2054.044 2538.3036 912.25454 -29.396182 -55.782316 17 13056 0 2698.5768 -75300.557 0 -75300.557 196623.46 3515.7645 2049.2675 2530.6984 913.96806 -28.793103 -55.293057 18 13056 0 2695.3813 -75300.608 0 -75300.608 196623.46 3513.0553 2044.7331 2528.3555 914.01823 -27.71872 -54.435719 19 13056 0 2692.2926 -75300.643 0 -75300.643 196623.46 3512.5525 2041.4788 2522.8465 915.47381 -26.481246 -53.31739 20 13056 0 2690.5225 -75300.67 0 -75300.67 196623.46 3512.82 2039.7122 2519.0352 916.53611 -25.989525 -53.012375 21 13056 0 2690.5203 -75300.69 0 -75300.69 196623.46 3513.3679 2038.7124 2519.4808 916.81352 -25.542573 -52.83346 22 13056 0 2688.6848 -75300.708 0 -75300.708 196623.46 3514.0115 2035.8874 2516.1556 919.67943 -25.211797 -52.592 23 13056 0 2686.7136 -75300.736 0 -75300.736 196623.46 3516.3159 2030.7935 2513.0314 925.53051 -24.812928 -52.683236 24 13056 0 2684.8527 -75300.787 0 -75300.787 196623.46 3522.8965 2024.5901 2507.0715 935.21752 -24.692153 -53.436645 25 13056 0 2687.0697 -75300.844 0 -75300.844 196623.46 3539.0306 2019.5996 2502.5787 950.39259 -24.762896 -54.950107 26 13056 0 2691.0373 -75300.926 0 -75300.926 196623.46 3561.4341 2013.5388 2498.1389 971.56987 -25.484079 -57.395334 27 13056 0 2697.1459 -75300.99 0 -75300.99 196623.46 3589.8437 2007.1088 2494.4853 1000.0418 -26.842867 -61.034366 28 13056 0 2703.2887 -75301.068 0 -75301.068 196623.46 3619.3793 1998.4284 2492.0583 1033.9296 -27.934732 -64.681982 29 13056 0 2711.2505 -75301.111 0 -75301.111 196623.46 3648.9501 1991.562 2493.2392 1066.9563 -28.568415 -67.561683 30 13056 0 2711.9703 -75301.168 0 -75301.168 196623.46 3659.6924 1985.5676 2490.651 1082.9962 -29.007617 -68.932749 31 13056 0 2711.1384 -75301.19 0 -75301.19 196623.46 3661.8438 1983.2302 2488.341 1086.4677 -29.119489 -69.286447 32 13056 0 2711.5787 -75301.206 0 -75301.206 196623.46 3664.738 1981.7867 2488.2114 1089.0982 -29.11822 -69.429219 33 13056 0 2711.5777 -75301.22 0 -75301.22 196623.46 3666.0517 1980.2695 2488.412 1090.7109 -29.132497 -69.386257 34 13056 0 2710.9453 -75301.227 0 -75301.227 196623.46 3666.6688 1978.6331 2487.5341 1092.2067 -29.23325 -69.501039 35 13056 0 2711.3208 -75301.237 0 -75301.237 196623.46 3669.1773 1976.7342 2488.0509 1094.649 -29.336486 -69.548872 36 13056 0 2714.173 -75301.249 0 -75301.249 196623.46 3677.8118 1973.7762 2490.9311 1100.3937 -29.430399 -69.551383 37 13056 0 2714.7012 -75301.261 0 -75301.261 196623.46 3681.8943 1972.2164 2489.9929 1102.6799 -29.349716 -69.436731 38 13056 0 2715.022 -75301.27 0 -75301.27 196623.46 3683.708 1971.8112 2489.5468 1102.97 -29.1514 -69.206266 39 13056 0 2715.7734 -75301.274 0 -75301.274 196623.46 3684.8093 1972.0148 2490.496 1102.4303 -28.787941 -68.78077 40 13056 0 2716.1233 -75301.276 0 -75301.276 196623.46 3686.2522 1971.9256 2490.1923 1102.178 -28.243922 -68.171469 41 13056 0 2715.2318 -75301.279 0 -75301.279 196623.46 3686.0541 1971.0446 2488.5969 1102.4718 -28.167382 -68.075125 42 13056 0 2714.6449 -75301.283 0 -75301.283 196623.46 3686.2404 1969.7781 2487.9162 1102.7426 -28.050938 -67.892732 43 13056 0 2715.1326 -75301.286 0 -75301.286 196623.46 3687.2263 1969.5381 2488.6336 1102.8097 -27.903941 -67.648894 44 13056 0 2715.8066 -75301.289 0 -75301.289 196623.46 3688.6603 1969.7516 2489.0078 1102.3731 -27.763409 -67.454467 45 13056 0 2716.2793 -75301.292 0 -75301.292 196623.46 3690.3843 1969.667 2488.7866 1102.0052 -27.623509 -67.269431 46 13056 0 2715.8113 -75301.294 0 -75301.294 196623.46 3690.4281 1968.9032 2488.1027 1102.268 -27.61446 -67.238222 47 13056 0 2715.4144 -75301.295 0 -75301.295 196623.46 3690.5599 1967.7879 2487.8953 1102.7357 -27.565385 -67.175484 48 13056 0 2715.2555 -75301.297 0 -75301.297 196623.46 3691.2296 1966.7493 2487.7876 1103.2224 -27.530686 -67.07596 49 13056 0 2715.3553 -75301.299 0 -75301.299 196623.46 3691.9105 1966.5156 2487.6399 1103.2169 -27.510027 -67.065526 50 13056 0 2715.5419 -75301.301 0 -75301.301 196623.46 3692.5752 1966.4536 2487.5968 1103.0797 -27.504155 -67.060928 51 13056 0 2716.005 -75301.302 0 -75301.302 196623.46 3694.3827 1965.9314 2487.7008 1103.1264 -27.482042 -67.067148 52 13056 0 2716.6384 -75301.305 0 -75301.305 196623.46 3697.6751 1964.7185 2487.5215 1103.4153 -27.432875 -67.020803 53 13056 0 2716.2576 -75301.31 0 -75301.31 196623.46 3699.0465 1963.0423 2486.684 1104.0087 -27.395149 -66.942078 54 13056 0 2715.2135 -75301.319 0 -75301.319 196623.46 3701.3996 1959.0403 2485.2007 1105.8321 -27.375767 -66.841556 55 13056 0 2715.4001 -75301.323 0 -75301.323 196623.46 3703.1787 1957.6331 2485.3885 1106.4967 -27.297409 -66.814718 56 13056 0 2716.0754 -75301.328 0 -75301.328 196623.46 3706.6292 1956.0371 2485.5598 1107.1939 -27.174942 -66.750129 57 13056 0 2716.856 -75301.334 0 -75301.334 196623.46 3713.2433 1952.6967 2484.6281 1108.4148 -26.93763 -66.704326 58 13056 0 2717.0459 -75301.343 0 -75301.343 196623.46 3718.6161 1949.1502 2483.3712 1109.8177 -26.762524 -66.702673 59 13056 0 2716.4925 -75301.352 0 -75301.352 196623.46 3719.9868 1946.9134 2482.5774 1111.036 -26.684399 -66.694133 60 13056 0 2716.2298 -75301.355 0 -75301.355 196623.46 3720.1243 1946.0493 2482.5159 1111.5896 -26.711079 -66.736632 61 13056 0 2716.1087 -75301.356 0 -75301.356 196623.46 3720.2872 1945.7408 2482.2982 1111.8682 -26.713698 -66.785709 62 13056 0 2716.0688 -75301.356 0 -75301.356 196623.46 3720.9714 1945.2539 2481.9812 1112.4352 -26.739413 -66.935958 63 13056 0 2716.8425 -75301.359 0 -75301.359 196623.46 3724.193 1944.0003 2482.3343 1113.9198 -26.788447 -67.468665 64 13056 0 2718.1025 -75301.363 0 -75301.363 196623.46 3731.7774 1941.116 2481.414 1117.6684 -26.759198 -68.585542 65 13056 0 2719.0716 -75301.372 0 -75301.372 196623.46 3740.1118 1936.837 2480.2661 1121.91 -26.581723 -69.894828 66 13056 0 2719.2616 -75301.383 0 -75301.383 196623.46 3745.5217 1932.8168 2479.4463 1125.0732 -26.198158 -70.564803 67 13056 0 2719.2175 -75301.389 0 -75301.389 196623.46 3748.1987 1930.5969 2478.8568 1127.0601 -25.97468 -70.9644 68 13056 0 2719.1066 -75301.39 0 -75301.39 196623.46 3748.9189 1929.8365 2478.5645 1127.6291 -25.927281 -71.090118 69 13056 0 2719.0261 -75301.391 0 -75301.391 196623.46 3750.1303 1928.9522 2477.9958 1128.5578 -25.834168 -71.229613 70 13056 0 2719.625 -75301.393 0 -75301.393 196623.46 3752.7417 1927.8429 2478.2905 1129.9074 -25.668512 -71.503951 71 13056 0 2720.7514 -75301.396 0 -75301.396 196623.46 3757.9457 1925.8159 2478.4927 1132.2965 -25.343997 -72.048275 72 13056 0 2721.4875 -75301.4 0 -75301.4 196623.46 3764.6693 1922.815 2476.9782 1135.8429 -24.928043 -72.814441 73 13056 0 2722.7157 -75301.403 0 -75301.403 196623.46 3771.2869 1920.1213 2476.7389 1138.9803 -24.479044 -73.543312 74 13056 0 2723.4281 -75301.406 0 -75301.406 196623.46 3773.0075 1919.5906 2477.6862 1139.67 -24.291142 -73.716648 75 13056 0 2723.5162 -75301.407 0 -75301.407 196623.46 3773.7495 1919.2172 2477.5821 1140.1823 -24.191406 -73.826646 76 13056 0 2723.3775 -75301.407 0 -75301.407 196623.46 3773.9302 1919.0157 2477.1867 1140.3064 -24.144189 -73.891304 77 13056 0 2723.564 -75301.408 0 -75301.408 196623.46 3774.6122 1918.9987 2477.081 1140.4412 -24.007486 -73.985615 78 13056 0 2723.8892 -75301.408 0 -75301.408 196623.46 3775.2152 1919.0404 2477.412 1140.412 -23.875444 -74.058794 79 13056 0 2723.8499 -75301.408 0 -75301.408 196623.46 3775.4408 1918.9191 2477.1899 1140.4318 -23.80855 -74.135459 80 13056 0 2723.9024 -75301.409 0 -75301.409 196623.46 3775.7401 1918.8284 2477.1386 1140.4906 -23.755173 -74.234716 81 13056 0 2723.9649 -75301.409 0 -75301.409 196623.46 3775.8846 1918.8083 2477.2019 1140.5375 -23.728508 -74.279231 82 13056 0 2723.9434 -75301.409 0 -75301.409 196623.46 3775.9357 1918.7624 2477.132 1140.576 -23.714047 -74.30211 83 13056 0 2723.9515 -75301.409 0 -75301.409 196623.46 3776.0055 1918.7284 2477.1208 1140.6029 -23.701798 -74.332315 84 13056 0 2723.9632 -75301.409 0 -75301.409 196623.46 3776.4615 1918.4904 2476.9379 1140.784 -23.596281 -74.525805 85 13056 0 2723.9886 -75301.409 0 -75301.409 196623.46 3777.4269 1917.9287 2476.6103 1141.1312 -23.35231 -74.950405 86 13056 0 2724.0368 -75301.41 0 -75301.41 196623.46 3779.049 1917.0269 2476.0345 1141.7283 -22.980433 -75.632361 87 13056 0 2724.0276 -75301.41 0 -75301.41 196623.46 3779.3892 1916.8265 2475.8672 1141.887 -22.898922 -75.778422 88 13056 0 2723.999 -75301.41 0 -75301.41 196623.46 3779.7113 1916.5172 2475.7684 1142.0577 -22.791983 -75.985236 89 13056 0 2723.9792 -75301.41 0 -75301.41 196623.46 3780.1201 1916.1433 2475.674 1142.2772 -22.662641 -76.23177 90 13056 0 2723.9508 -75301.411 0 -75301.411 196623.46 3780.2133 1916.0454 2475.5937 1142.3402 -22.616943 -76.300705 91 13056 0 2723.952 -75301.411 0 -75301.411 196623.46 3780.2491 1916.0157 2475.5912 1142.3243 -22.60043 -76.342061 92 13056 0 2723.965 -75301.411 0 -75301.411 196623.46 3780.2969 1915.9985 2475.5997 1142.3283 -22.595588 -76.3779 93 13056 0 2723.9673 -75301.411 0 -75301.411 196623.46 3780.367 1915.96 2475.5749 1142.342 -22.569638 -76.447322 94 13056 0 2723.9872 -75301.411 0 -75301.411 196623.46 3780.602 1915.806 2475.5537 1142.3759 -22.514775 -76.652375 95 13056 0 2724.0415 -75301.411 0 -75301.411 196623.46 3780.9713 1915.5971 2475.556 1142.4615 -22.408799 -76.985344 96 13056 0 2724.0871 -75301.411 0 -75301.411 196623.46 3781.3491 1915.4 2475.5122 1142.5739 -22.303136 -77.261373 97 13056 0 2724.1471 -75301.412 0 -75301.412 196623.46 3781.7258 1915.2182 2475.4974 1142.7059 -22.201631 -77.508253 98 13056 0 2724.1975 -75301.412 0 -75301.412 196623.46 3781.8687 1915.1853 2475.5384 1142.7217 -22.159844 -77.558416 99 13056 0 2724.3225 -75301.412 0 -75301.412 196623.46 3782.3895 1915.0818 2475.4961 1142.821 -21.980715 -77.712966 100 13056 0 2724.4601 -75301.412 0 -75301.412 196623.46 3782.953 1914.9625 2475.4649 1142.9336 -21.784281 -77.89007 101 13056 0 2724.5202 -75301.412 0 -75301.412 196623.46 3783.1789 1914.9011 2475.4807 1142.9824 -21.700316 -77.992823 102 13056 0 2724.498 -75301.412 0 -75301.412 196623.46 3783.1463 1914.8671 2475.4806 1142.9749 -21.715108 -78.033354 103 13056 0 2724.4757 -75301.412 0 -75301.412 196623.46 3783.1363 1914.8437 2475.447 1142.9859 -21.716547 -78.065344 104 13056 0 2724.4494 -75301.412 0 -75301.412 196623.46 3783.1639 1914.7724 2475.412 1143.0169 -21.715145 -78.163246 105 13056 0 2724.4359 -75301.412 0 -75301.412 196623.46 3783.194 1914.7312 2475.3826 1143.0439 -21.710786 -78.226743 106 13056 0 2724.4387 -75301.412 0 -75301.412 196623.46 3783.2144 1914.728 2475.3737 1143.0553 -21.704167 -78.238348 107 13056 0 2724.4484 -75301.412 0 -75301.412 196623.46 3783.2611 1914.7153 2475.3688 1143.073 -21.691935 -78.264452 108 13056 0 2724.4525 -75301.412 0 -75301.412 196623.46 3783.2958 1914.7009 2475.3608 1143.0877 -21.680615 -78.28819 109 13056 0 2724.4543 -75301.412 0 -75301.412 196623.46 3783.3125 1914.693 2475.3575 1143.0948 -21.674949 -78.299987 110 13056 0 2724.4547 -75301.412 0 -75301.412 196623.46 3783.3166 1914.691 2475.3565 1143.0966 -21.67353 -78.302923 111 13056 0 2724.4549 -75301.412 0 -75301.412 196623.46 3783.3186 1914.69 2475.356 1143.0974 -21.67282 -78.304391 112 13056 0 2724.455 -75301.412 0 -75301.412 196623.46 3783.3196 1914.6895 2475.3558 1143.0979 -21.672466 -78.305125 113 13056 0 2724.455 -75301.412 0 -75301.412 196623.46 3783.3201 1914.6893 2475.3557 1143.0981 -21.672289 -78.305491 114 13056 0 2724.455 -75301.412 0 -75301.412 196623.46 3783.3201 1914.6893 2475.3557 1143.0981 -21.672266 -78.305537 115 13056 0 2724.455 -75301.412 0 -75301.412 196623.46 3783.3201 1914.6893 2475.3557 1143.0981 -21.672266 -78.305537 Loop time of 7.51263 on 2 procs for 115 steps with 13056 atoms 96.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -75298.0614676429 -75301.412348338 -75301.412348338 Force two-norm initial, final = 2.4012419 0.010037879 Force max component initial, final = 0.27587403 0.00030809371 Final line search alpha, max atom move = 0.00012207031 3.7609095e-08 Iterations, force evaluations = 115 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7427 | 6.8008 | 6.8588 | 2.2 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34011 | 0.39788 | 0.45565 | 9.2 | 5.30 Output | 0.011105 | 0.13749 | 0.26387 | 34.1 | 1.83 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1765 | | | 2.35 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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, 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 : 115 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 115 13056 0 2724.455 -75301.412 0 -75301.412 196623.46 3783.3201 1914.6893 2475.3557 1143.0981 -21.672266 -78.305537 116 13056 0 2117.4742 -75301.482 0 -75301.482 196665.94 3137.4884 1340.2975 1874.6368 1137.7254 -9.470181 -60.754414 117 13056 0 1549.2131 -75301.535 0 -75301.535 196705.76 2524.6846 809.55287 1313.4017 1131.7461 -1.6276069 -45.336156 118 13056 0 1033.016 -75301.573 0 -75301.573 196741.97 1956.2598 337.4966 805.2916 1124.8486 2.4090297 -31.954952 119 13056 0 589.1552 -75301.599 0 -75301.599 196773.13 1449.3487 -52.969425 371.08632 1116.5287 3.3920174 -20.581914 120 13056 0 247.60057 -75301.618 0 -75301.618 196797.12 1029.419 -328.15796 41.54069 1105.8636 2.4668239 -11.258589 121 13056 0 45.391721 -75301.636 0 -75301.636 196811.31 727.9769 -446.65054 -145.1512 1091.02 1.0737684 -4.4528901 122 13056 0 -7.2827804 -75301.656 0 -75301.656 196814.97 554.28143 -398.15091 -177.97886 1069.4046 0.4705144 -0.97903589 123 13056 0 1.073763 -75301.672 0 -75301.672 196814.35 462.56824 -307.66004 -151.68691 1045.702 0.2340566 -0.60187303 124 13056 0 -0.37498802 -75301.686 0 -75301.686 196814.42 378.6173 -242.83351 -136.90875 1019.9888 0.33079011 -0.38007712 125 13056 0 -0.051172824 -75301.697 0 -75301.697 196814.37 311.05919 -189.21114 -122.00157 992.65913 0.10449309 -0.34194184 126 13056 0 -0.1451214 -75301.707 0 -75301.707 196814.35 255.25153 -146.65004 -109.03685 963.9117 0.32336369 -0.10067626 127 13056 0 -0.15588508 -75301.717 0 -75301.717 196814.32 209.64586 -112.70631 -97.407205 933.98675 -0.10267452 -0.17785987 128 13056 0 -0.17003629 -75301.725 0 -75301.725 196814.29 172.43503 -85.849633 -87.095511 903.09749 0.45651764 0.16566011 129 13056 0 -0.1738284 -75301.733 0 -75301.733 196814.26 142.23644 -64.777053 -77.980874 871.37343 -0.51480382 -0.19713186 130 13056 0 -0.19016944 -75301.74 0 -75301.74 196814.23 117.74928 -48.38232 -69.937473 838.96915 1.1043635 0.56499726 131 13056 0 -0.19591137 -75301.747 0 -75301.747 196814.21 98.057342 -35.722284 -62.922792 805.99716 -1.8884383 -0.72171352 132 13056 0 -0.18843401 -75301.754 0 -75301.754 196814.18 82.147901 -26.064999 -56.648205 772.51875 3.8607985 1.8620147 133 13056 0 -0.19614358 -75301.76 0 -75301.76 196814.15 69.605311 -18.796052 -51.39769 738.68125 -7.9562879 -3.3976676 134 13056 0 -0.18363298 -75301.765 0 -75301.765 196814.12 59.138103 -13.374042 -46.31496 704.45899 17.891327 8.1661196 135 13056 0 -0.17173891 -75301.771 0 -75301.771 196814.09 51.798731 -9.3927004 -42.921248 670.16518 -41.997397 -18.603754 136 13056 0 -0.1348443 -75301.776 0 -75301.776 196814.06 43.572544 -6.2154177 -37.761659 635.32481 61.202578 27.529837 137 13056 0 -0.19252846 -75301.781 0 -75301.781 196814.03 38.463765 -3.7972687 -35.244082 600.72401 -7.9357449 -3.3429867 138 13056 0 -0.09108352 -75301.786 0 -75301.786 196814 34.18029 -2.5082488 -31.945292 565.66269 19.20305 8.729728 139 13056 0 -0.16053781 -75301.79 0 -75301.79 196813.98 31.794952 -1.8066933 -30.469872 530.75193 -57.363249 -25.410548 140 13056 0 -0.15640256 -75301.794 0 -75301.794 196813.96 27.390361 -1.1821502 -26.677419 495.35764 45.11412 20.2769 141 13056 0 -0.080690041 -75301.798 0 -75301.798 196813.93 25.310385 -0.63783148 -24.914624 460.27634 -1.2176273 -0.40098816 142 13056 0 -0.11453444 -75301.801 0 -75301.801 196813.91 23.124092 -0.58469123 -22.883004 425.00427 5.1037363 2.4473259 143 13056 0 0.012377945 -75301.804 0 -75301.804 196813.88 21.60881 -0.37098794 -21.200688 389.79007 -23.548848 -10.412921 144 13056 0 -0.089369066 -75301.806 0 -75301.806 196813.87 17.903059 -0.38632457 -17.784841 354.21912 93.92075 41.922881 145 13056 0 -0.22149083 -75301.808 0 -75301.808 196813.87 15.938702 -0.46963608 -16.133538 318.92427 84.658932 37.877991 146 13056 0 -0.2097305 -75301.81 0 -75301.81 196813.86 16.782422 -0.467263 -16.94435 314.81705 8.3947473 3.9426399 147 13056 0 0.49201711 -75301.811 0 -75301.811 196813.79 16.379765 0.2976936 -15.201407 279.63419 -55.271187 -24.700406 148 13056 0 0.26288598 -75301.814 0 -75301.814 196813.79 12.995304 0.099814145 -12.30646 244.08097 38.340263 16.823165 149 13056 0 -0.23609097 -75301.815 0 -75301.815 196813.82 10.82905 -0.34948568 -11.187837 208.77204 19.633837 8.810505 150 13056 0 0.082407017 -75301.816 0 -75301.816 196813.79 11.409913 -0.043020968 -11.119671 200.05719 -36.417606 -16.083415 151 13056 0 0.77832059 -75301.817 0 -75301.817 196813.73 10.264728 0.68491029 -8.614676 164.74217 -41.403652 -18.422043 152 13056 0 0.38166971 -75301.817 0 -75301.817 196813.76 9.2230796 0.28771963 -8.3657901 161.89107 -3.2895444 -1.5048512 153 13056 0 -1.1402764 -75301.817 0 -75301.817 196813.86 6.4271618 -1.223758 -8.624233 144.17682 20.993071 9.5802872 154 13056 0 -1.1390482 -75301.817 0 -75301.817 196813.86 6.4282437 -1.2225274 -8.622861 144.15965 20.932506 9.553315 155 13056 0 -1.1387868 -75301.817 0 -75301.817 196813.86 6.4285767 -1.222266 -8.6226711 144.15872 20.923188 9.5491484 156 13056 0 -1.1386561 -75301.817 0 -75301.817 196813.86 6.4287432 -1.2221353 -8.6225761 144.15825 20.918529 9.5470651 157 13056 0 -1.1385907 -75301.817 0 -75301.817 196813.86 6.4288265 -1.22207 -8.6225286 144.15802 20.9162 9.5460235 158 13056 0 -1.1385907 -75301.817 0 -75301.817 196813.86 6.4288265 -1.22207 -8.6225286 144.15802 20.9162 9.5460235 Loop time of 3.49415 on 2 procs for 43 steps with 13056 atoms 78.3% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -75301.4123483381 -75301.8173461337 -75301.8173461337 Force two-norm initial, final = 610.81176 18.336997 Force max component initial, final = 464.29935 13.377549 Final line search alpha, max atom move = 2.8515667e-11 3.8146973e-10 Iterations, force evaluations = 43 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8693 | 1.8806 | 1.8919 | 0.8 | 53.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12481 | 0.13617 | 0.14753 | 3.1 | 3.90 Output | 0.0035764 | 0.0040093 | 0.0044422 | 0.7 | 0.11 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.473 | | | 42.17 Nlocal: 6528 ave 6536 max 6520 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 11186.5 ave 11194 max 11179 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: 918192 ave 919072 max 917312 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1836384 Ave neighs/atom = 140.65441 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:16