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 27.714633) with tilt (0 -0.5009329 0) 1 by 2 by 1 MPI processor grid reading atoms ... 16320 atoms reading velocities ... 16320 velocities read_data CPU = 7.138 seconds Changing box ... triclinic box = (0 0 0) to (76.830136 115.42626 27.714633) with tilt (0 -0.5009329 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 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 2805.4938 -94122.577 0 -94122.577 245779.33 3458.9498 2229.3123 2728.2193 719.75103 -43.884651 -54.02848 1 16320 0 2777.6397 -94122.972 0 -94122.972 245779.33 3435.695 2207.5503 2689.674 716.71369 -44.178855 -53.72218 2 16320 0 2757.0074 -94123.322 0 -94123.322 245779.33 3407.3467 2186.1901 2677.4853 700.98924 -44.587102 -53.734562 3 16320 0 2734.086 -94123.537 0 -94123.537 245779.33 3386.0178 2165.4651 2650.775 694.62059 -43.791754 -52.064871 4 16320 0 2715.572 -94123.707 0 -94123.707 245779.33 3369.1047 2140.0658 2637.5457 700.05082 -40.524019 -48.334156 5 16320 0 2703.2075 -94123.847 0 -94123.847 245779.33 3358.3978 2122.7375 2628.4873 702.72023 -37.091137 -44.819932 6 16320 0 2687.0484 -94124.077 0 -94124.077 245779.33 3351.6908 2102.1573 2607.2972 708.4626 -30.601383 -39.048337 7 16320 0 2680.8035 -94124.276 0 -94124.276 245779.33 3359.275 2093.5656 2589.57 718.64917 -24.274184 -34.186602 8 16320 0 2683.1789 -94124.476 0 -94124.476 245779.33 3370.1091 2090.1327 2589.2949 730.62412 -22.067945 -33.52461 9 16320 0 2682.6465 -94124.623 0 -94124.623 245779.33 3381.2476 2087.7921 2578.8999 743.43863 -22.070679 -35.283285 10 16320 0 2681.3741 -94124.809 0 -94124.809 245779.33 3391.7757 2084.7658 2567.5809 756.41186 -23.757882 -39.374489 11 16320 0 2686.4476 -94124.965 0 -94124.965 245779.33 3409.1246 2083.8415 2566.3768 775.463 -25.814138 -43.931815 12 16320 0 2689.4992 -94125.143 0 -94125.143 245779.33 3428.0211 2079.8342 2560.6423 800.22355 -27.97821 -48.151821 13 16320 0 2690.9286 -94125.254 0 -94125.254 245779.33 3441.3392 2073.4407 2558.0059 819.74175 -29.300431 -51.114499 14 16320 0 2696.8883 -94125.366 0 -94125.366 245779.33 3479.0607 2065.9236 2545.6806 863.59825 -30.421345 -54.710442 15 16320 0 2707.5978 -94125.515 0 -94125.515 245779.33 3520.8348 2060.3522 2541.6063 909.51846 -29.669756 -55.669838 16 16320 0 2703.5393 -94125.629 0 -94125.629 245779.33 3518.2703 2054.044 2538.3036 912.25454 -29.396182 -55.782316 17 16320 0 2698.5768 -94125.697 0 -94125.697 245779.33 3515.7645 2049.2675 2530.6984 913.96806 -28.793103 -55.293057 18 16320 0 2695.3813 -94125.759 0 -94125.759 245779.33 3513.0553 2044.7331 2528.3555 914.01823 -27.71872 -54.435719 19 16320 0 2692.2926 -94125.804 0 -94125.804 245779.33 3512.5525 2041.4788 2522.8465 915.47381 -26.481246 -53.31739 20 16320 0 2690.5225 -94125.837 0 -94125.837 245779.33 3512.82 2039.7122 2519.0352 916.53611 -25.989525 -53.012375 21 16320 0 2690.5203 -94125.862 0 -94125.862 245779.33 3513.3679 2038.7124 2519.4808 916.81352 -25.542573 -52.83346 22 16320 0 2688.6848 -94125.885 0 -94125.885 245779.33 3514.0115 2035.8874 2516.1556 919.67943 -25.211797 -52.592 23 16320 0 2686.7136 -94125.921 0 -94125.921 245779.33 3516.3159 2030.7935 2513.0314 925.53051 -24.812928 -52.683236 24 16320 0 2684.8527 -94125.984 0 -94125.984 245779.33 3522.8965 2024.5901 2507.0715 935.21752 -24.692153 -53.436645 25 16320 0 2687.0697 -94126.055 0 -94126.055 245779.33 3539.0306 2019.5996 2502.5787 950.39259 -24.762896 -54.950107 26 16320 0 2691.0373 -94126.158 0 -94126.158 245779.33 3561.4341 2013.5388 2498.1389 971.56987 -25.484079 -57.395334 27 16320 0 2697.1459 -94126.238 0 -94126.238 245779.33 3589.8437 2007.1088 2494.4853 1000.0418 -26.842867 -61.034366 28 16320 0 2703.2887 -94126.335 0 -94126.335 245779.33 3619.3793 1998.4284 2492.0583 1033.9296 -27.934732 -64.681982 29 16320 0 2711.2505 -94126.389 0 -94126.389 245779.33 3648.9501 1991.562 2493.2392 1066.9563 -28.568415 -67.561683 30 16320 0 2711.9703 -94126.459 0 -94126.459 245779.33 3659.6924 1985.5676 2490.651 1082.9962 -29.007617 -68.932749 31 16320 0 2711.1384 -94126.488 0 -94126.488 245779.33 3661.8438 1983.2302 2488.341 1086.4677 -29.119489 -69.286447 32 16320 0 2711.5787 -94126.507 0 -94126.507 245779.33 3664.738 1981.7867 2488.2114 1089.0982 -29.11822 -69.429219 33 16320 0 2711.5777 -94126.525 0 -94126.525 245779.33 3666.0517 1980.2695 2488.412 1090.7109 -29.132497 -69.386257 34 16320 0 2710.9453 -94126.534 0 -94126.534 245779.33 3666.6688 1978.6331 2487.5341 1092.2067 -29.23325 -69.501039 35 16320 0 2711.3208 -94126.546 0 -94126.546 245779.33 3669.1773 1976.7342 2488.0509 1094.649 -29.336486 -69.548872 36 16320 0 2714.173 -94126.561 0 -94126.561 245779.33 3677.8118 1973.7762 2490.9311 1100.3937 -29.430399 -69.551382 37 16320 0 2714.7012 -94126.576 0 -94126.576 245779.33 3681.8943 1972.2164 2489.9929 1102.6799 -29.349716 -69.436731 38 16320 0 2715.022 -94126.587 0 -94126.587 245779.33 3683.708 1971.8112 2489.5468 1102.97 -29.1514 -69.206266 39 16320 0 2715.7734 -94126.592 0 -94126.592 245779.33 3684.8093 1972.0148 2490.496 1102.4303 -28.787941 -68.78077 40 16320 0 2716.1233 -94126.595 0 -94126.595 245779.33 3686.2522 1971.9256 2490.1923 1102.178 -28.243922 -68.171469 41 16320 0 2715.2318 -94126.599 0 -94126.599 245779.33 3686.0541 1971.0446 2488.5969 1102.4718 -28.167382 -68.075125 42 16320 0 2714.6449 -94126.604 0 -94126.604 245779.33 3686.2404 1969.7781 2487.9162 1102.7426 -28.050937 -67.892731 43 16320 0 2715.1326 -94126.608 0 -94126.608 245779.33 3687.2263 1969.5381 2488.6336 1102.8097 -27.90394 -67.648893 44 16320 0 2715.8066 -94126.611 0 -94126.611 245779.33 3688.6603 1969.7516 2489.0078 1102.3731 -27.763408 -67.454465 45 16320 0 2716.2793 -94126.614 0 -94126.614 245779.33 3690.3843 1969.667 2488.7866 1102.0052 -27.623507 -67.269428 46 16320 0 2715.8113 -94126.617 0 -94126.617 245779.33 3690.4281 1968.9032 2488.1027 1102.268 -27.614459 -67.23822 47 16320 0 2715.4144 -94126.619 0 -94126.619 245779.33 3690.56 1967.7879 2487.8952 1102.7357 -27.565384 -67.175481 48 16320 0 2715.2555 -94126.621 0 -94126.621 245779.33 3691.2296 1966.7493 2487.7876 1103.2224 -27.530684 -67.075957 49 16320 0 2715.3553 -94126.624 0 -94126.624 245779.33 3691.9105 1966.5156 2487.6399 1103.2169 -27.510024 -67.065522 50 16320 0 2715.5419 -94126.626 0 -94126.626 245779.33 3692.5752 1966.4536 2487.5968 1103.0797 -27.504152 -67.060924 51 16320 0 2716.005 -94126.628 0 -94126.628 245779.33 3694.3828 1965.9314 2487.7008 1103.1264 -27.48204 -67.067147 52 16320 0 2716.6384 -94126.631 0 -94126.631 245779.33 3697.6752 1964.7185 2487.5215 1103.4153 -27.432873 -67.020804 53 16320 0 2716.2577 -94126.638 0 -94126.638 245779.33 3699.0468 1963.0422 2486.684 1104.0088 -27.395144 -66.942074 54 16320 0 2715.2136 -94126.648 0 -94126.648 245779.33 3701.4001 1959.04 2485.2006 1105.8322 -27.375759 -66.841548 55 16320 0 2715.4002 -94126.654 0 -94126.654 245779.33 3703.1792 1957.6328 2485.3885 1106.4968 -27.297401 -66.814713 56 16320 0 2716.0754 -94126.66 0 -94126.66 245779.33 3706.6296 1956.0368 2485.5597 1107.194 -27.174937 -66.750126 57 16320 0 2716.8561 -94126.668 0 -94126.668 245779.33 3713.244 1952.6962 2484.6281 1108.415 -26.937605 -66.704315 58 16320 0 2717.0459 -94126.678 0 -94126.678 245779.33 3718.6168 1949.1496 2483.3712 1109.818 -26.762494 -66.702662 59 16320 0 2716.4925 -94126.69 0 -94126.69 245779.33 3719.9873 1946.9129 2482.5773 1111.0363 -26.684378 -66.694126 60 16320 0 2716.2298 -94126.694 0 -94126.694 245779.33 3720.1248 1946.0488 2482.5158 1111.5898 -26.711061 -66.736631 61 16320 0 2716.1088 -94126.695 0 -94126.695 245779.33 3720.2878 1945.7404 2482.2981 1111.8684 -26.71368 -66.785707 62 16320 0 2716.0689 -94126.696 0 -94126.696 245779.33 3720.9719 1945.2537 2481.9812 1112.4353 -26.739394 -66.935948 63 16320 0 2716.8425 -94126.698 0 -94126.698 245779.33 3724.1936 1944 2482.334 1113.9201 -26.788447 -67.468707 64 16320 0 2718.1027 -94126.704 0 -94126.704 245779.33 3731.7784 1941.1157 2481.4139 1117.669 -26.759223 -68.585721 65 16320 0 2719.0726 -94126.715 0 -94126.715 245779.33 3740.1149 1936.8363 2480.2665 1121.9116 -26.581717 -69.895366 66 16320 0 2719.2618 -94126.729 0 -94126.729 245779.33 3745.5221 1932.817 2479.4463 1125.0736 -26.198219 -70.565013 67 16320 0 2719.2174 -94126.736 0 -94126.736 245779.33 3748.1973 1930.5978 2478.857 1127.0595 -25.974775 -70.964406 68 16320 0 2719.1065 -94126.737 0 -94126.737 245779.33 3748.9172 1929.8375 2478.5647 1127.6284 -25.927337 -71.090036 69 16320 0 2719.026 -94126.739 0 -94126.739 245779.33 3750.1283 1928.9533 2477.9962 1128.5568 -25.834162 -71.229446 70 16320 0 2719.6247 -94126.741 0 -94126.741 245779.33 3752.739 1927.8441 2478.2909 1129.906 -25.66848 -71.503695 71 16320 0 2720.7511 -94126.745 0 -94126.745 245779.33 3757.9438 1925.8166 2478.4928 1132.2957 -25.343836 -72.048057 72 16320 0 2721.4874 -94126.75 0 -94126.75 245779.33 3764.669 1922.8151 2476.978 1135.8431 -24.927788 -72.814396 73 16320 0 2722.7161 -94126.754 0 -94126.754 245779.33 3771.2881 1920.121 2476.7391 1138.9813 -24.478746 -73.543482 74 16320 0 2723.4284 -94126.757 0 -94126.757 245779.33 3773.0083 1919.5906 2477.6864 1139.6707 -24.290879 -73.716792 75 16320 0 2723.5167 -94126.759 0 -94126.759 245779.33 3773.7504 1919.2172 2477.5824 1140.1829 -24.191133 -73.826799 76 16320 0 2723.3779 -94126.759 0 -94126.759 245779.33 3773.9311 1919.0157 2477.1868 1140.307 -24.143937 -73.891471 77 16320 0 2723.5644 -94126.76 0 -94126.76 245779.33 3774.6131 1918.9988 2477.0812 1140.4417 -24.00725 -73.985788 78 16320 0 2723.8896 -94126.76 0 -94126.76 245779.33 3775.2161 1919.0405 2477.4123 1140.4123 -23.875224 -74.058965 79 16320 0 2723.8503 -94126.761 0 -94126.761 245779.33 3775.4416 1918.9193 2477.19 1140.4322 -23.8083 -74.135647 80 16320 0 2723.9028 -94126.761 0 -94126.761 245779.33 3775.741 1918.8285 2477.1387 1140.491 -23.754891 -74.23493 81 16320 0 2723.9653 -94126.761 0 -94126.761 245779.33 3775.8855 1918.8084 2477.2021 1140.5379 -23.728234 -74.279433 82 16320 0 2723.9438 -94126.761 0 -94126.761 245779.33 3775.9366 1918.7626 2477.1322 1140.5763 -23.713775 -74.30232 83 16320 0 2723.9519 -94126.761 0 -94126.761 245779.33 3776.0064 1918.7285 2477.1209 1140.6032 -23.701528 -74.332531 84 16320 0 2723.9636 -94126.761 0 -94126.761 245779.33 3776.4622 1918.4905 2476.9381 1140.7842 -23.596057 -74.526035 85 16320 0 2723.9887 -94126.762 0 -94126.762 245779.33 3777.4262 1917.9292 2476.6105 1141.1311 -23.352411 -74.950199 86 16320 0 2724.0367 -94126.762 0 -94126.762 245779.33 3779.0497 1917.0264 2476.0339 1141.7288 -22.980183 -75.63299 87 16320 0 2724.0276 -94126.763 0 -94126.763 245779.33 3779.3949 1916.8231 2475.8649 1141.8893 -22.897472 -75.781218 88 16320 0 2723.9992 -94126.763 0 -94126.763 245779.33 3779.7186 1916.5131 2475.7659 1142.0604 -22.79012 -75.988819 89 16320 0 2723.9794 -94126.763 0 -94126.763 245779.33 3780.1328 1916.1352 2475.6702 1142.2824 -22.659232 -76.238271 90 16320 0 2723.9507 -94126.763 0 -94126.763 245779.33 3780.2271 1916.0359 2475.589 1142.3464 -22.613143 -76.307796 91 16320 0 2723.9515 -94126.764 0 -94126.764 245779.33 3780.2641 1916.0053 2475.585 1142.331 -22.596117 -76.350062 92 16320 0 2723.965 -94126.764 0 -94126.764 245779.33 3780.3123 1915.9878 2475.595 1142.3345 -22.591311 -76.386343 93 16320 0 2723.9671 -94126.764 0 -94126.764 245779.33 3780.3829 1915.9494 2475.5691 1142.3487 -22.565366 -76.45611 94 16320 0 2723.9873 -94126.764 0 -94126.764 245779.33 3780.6185 1915.7952 2475.5481 1142.3824 -22.510528 -76.66188 95 16320 0 2724.0431 -94126.764 0 -94126.764 245779.33 3780.9938 1915.5835 2475.552 1142.468 -22.403351 -77.000559 96 16320 0 2724.0903 -94126.764 0 -94126.764 245779.33 3781.3808 1915.3834 2475.5068 1142.5828 -22.294973 -77.284538 97 16320 0 2724.1555 -94126.765 0 -94126.765 245779.33 3781.7773 1915.1957 2475.4934 1142.7201 -22.190476 -77.542429 98 16320 0 2724.2061 -94126.765 0 -94126.765 245779.33 3781.922 1915.1624 2475.5339 1142.7372 -22.148115 -77.592675 99 16320 0 2724.2685 -94126.765 0 -94126.765 245779.33 3782.1797 1915.109 2475.5168 1142.7853 -22.053688 -77.670429 100 16320 0 2724.5063 -94126.765 0 -94126.765 245779.33 3783.1969 1914.8903 2475.4318 1143.0082 -21.678597 -78.018623 101 16320 0 2724.5395 -94126.765 0 -94126.765 245779.33 3783.3281 1914.8632 2475.4273 1143.0339 -21.632397 -78.064325 102 16320 0 2724.5489 -94126.765 0 -94126.765 245779.33 3783.3565 1914.8315 2475.4587 1143.0183 -21.636071 -78.090209 103 16320 0 2724.5415 -94126.765 0 -94126.765 245779.33 3783.3497 1914.8184 2475.4564 1143.016 -21.635879 -78.100556 104 16320 0 2724.5401 -94126.765 0 -94126.765 245779.33 3783.3486 1914.8165 2475.4552 1143.0168 -21.63621 -78.102956 105 16320 0 2724.5395 -94126.765 0 -94126.765 245779.33 3783.3481 1914.8156 2475.4547 1143.0171 -21.636374 -78.10415 106 16320 0 2724.5391 -94126.765 0 -94126.765 245779.33 3783.3479 1914.8152 2475.4544 1143.0173 -21.636455 -78.104746 107 16320 0 2724.539 -94126.765 0 -94126.765 245779.33 3783.3478 1914.815 2475.4543 1143.0173 -21.636475 -78.104895 108 16320 0 2724.539 -94126.765 0 -94126.765 245779.33 3783.3478 1914.815 2475.4543 1143.0174 -21.636485 -78.104969 109 16320 0 2724.539 -94126.765 0 -94126.765 245779.33 3783.3478 1914.815 2475.4543 1143.0174 -21.636485 -78.104969 Loop time of 8.86469 on 2 procs for 109 steps with 16320 atoms 98.4% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -94122.5768345454 -94126.7653031366 -94126.7653031366 Force two-norm initial, final = 2.68467 0.023730389 Force max component initial, final = 0.27587403 0.00082287347 Final line search alpha, max atom move = 1.5258789e-05 1.2556053e-08 Iterations, force evaluations = 109 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9974 | 8.2605 | 8.5236 | 9.2 | 93.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27096 | 0.53427 | 0.79757 | 36.0 | 6.03 Output | 0.012816 | 0.014063 | 0.015309 | 1.1 | 0.16 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05587 | | | 0.63 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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, 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 : 109 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 109 16320 0 2724.539 -94126.765 0 -94126.765 245779.33 3783.3478 1914.815 2475.4543 1143.0174 -21.636485 -78.104969 110 16320 0 2117.5555 -94126.853 0 -94126.853 245832.43 3137.5462 1340.4209 1874.6993 1137.7124 -13.828195 -67.204511 111 16320 0 1549.2897 -94126.918 0 -94126.918 245882.2 2524.7458 809.67025 1313.453 1131.7821 -7.1985556 -56.297013 112 16320 0 1033.0793 -94126.966 0 -94126.966 245927.46 1956.2961 337.5937 805.34802 1124.9303 -1.9673383 -45.336774 113 16320 0 589.20455 -94126.998 0 -94126.998 245966.42 1449.3259 -52.893546 371.18127 1116.6079 1.6357745 -34.417272 114 16320 0 247.60265 -94127.022 0 -94127.022 245996.41 1029.3308 -328.1249 41.602078 1105.9358 3.3268021 -23.697191 115 16320 0 45.377169 -94127.045 0 -94127.045 246014.15 727.86623 -446.63014 -145.10458 1091.0543 3.0434854 -13.791215 116 16320 0 -7.2897943 -94127.07 0 -94127.07 246018.72 554.20636 -398.11089 -177.96485 1069.3899 1.5987366 -6.062426 117 16320 0 1.0725486 -94127.09 0 -94127.09 246017.94 462.52288 -307.62419 -151.68104 1045.6358 0.85328122 -2.8074876 118 16320 0 -0.38149963 -94127.107 0 -94127.107 246018.03 378.57354 -242.80181 -136.91623 1019.9029 0.55339431 -1.4132943 119 16320 0 -0.047273981 -94127.121 0 -94127.121 246017.97 311.03302 -189.17749 -121.99735 992.56023 0.40463688 -0.78593183 120 16320 0 -0.1415327 -94127.134 0 -94127.134 246017.94 255.23251 -146.61911 -109.03801 963.83529 0.29340931 -0.43830413 121 16320 0 -0.15467476 -94127.146 0 -94127.146 246017.91 209.61438 -112.67639 -97.402018 933.90179 0.2386996 -0.22361496 122 16320 0 -0.17915451 -94127.157 0 -94127.157 246017.87 172.40663 -85.84387 -87.100222 902.99439 0.17207459 -0.065320171 123 16320 0 -0.16340761 -94127.166 0 -94127.166 246017.84 142.21866 -64.748161 -77.960719 871.27855 0.1278585 0.043981584 124 16320 0 -0.19235637 -94127.175 0 -94127.175 246017.8 117.73102 -48.370464 -69.937629 838.85984 0.1200538 0.13809504 125 16320 0 -0.19255962 -94127.184 0 -94127.184 246017.76 98.012381 -35.705318 -62.884741 805.8918 0.066932668 0.17943412 126 16320 0 -0.20123339 -94127.192 0 -94127.192 246017.73 82.164292 -26.058833 -56.709159 772.42831 0.088078164 0.23527875 127 16320 0 -0.18651469 -94127.199 0 -94127.199 246017.69 69.500247 -18.776774 -51.283017 738.56648 0.047752749 0.2523244 128 16320 0 -0.19150783 -94127.207 0 -94127.207 246017.65 59.344713 -13.371874 -46.547363 704.38465 0.054871605 0.29173356 129 16320 0 -0.17931386 -94127.214 0 -94127.214 246017.62 51.252791 -9.4014449 -42.389288 669.95927 -0.009823405 0.27197953 130 16320 0 -0.15095664 -94127.22 0 -94127.22 246017.58 44.750074 -6.5046867 -38.698257 635.32063 0.086162967 0.29989961 131 16320 0 -0.17344105 -94127.226 0 -94127.226 246017.55 39.455129 -4.5214751 -35.453977 600.46884 -0.064274324 0.25475961 132 16320 0 -0.10773359 -94127.232 0 -94127.232 246017.51 35.207056 -3.0492186 -32.481038 565.50264 0.14612875 0.33040764 133 16320 0 -0.16687625 -94127.237 0 -94127.237 246017.48 31.582167 -2.1583288 -29.924467 530.44164 -0.21232743 0.17798754 134 16320 0 -0.063967422 -94127.242 0 -94127.242 246017.44 28.607857 -1.4177995 -27.38196 495.27728 0.43286413 0.4303225 135 16320 0 -0.15426823 -94127.247 0 -94127.247 246017.42 25.877641 -1.0773534 -25.263092 460.07185 -0.873413 -0.16347001 136 16320 0 0.018657846 -94127.251 0 -94127.251 246017.38 23.6381 -0.63311446 -22.949012 424.84673 2.0324721 1.1581547 137 16320 0 -0.2475959 -94127.255 0 -94127.255 246017.38 21.300591 -0.71502209 -21.328356 389.61119 -5.2657359 -2.1767574 138 16320 0 0.34362915 -94127.258 0 -94127.258 246017.31 19.516175 -0.020362363 -18.464925 354.25788 15.417187 7.0581461 139 16320 0 -1.0341722 -94127.261 0 -94127.261 246017.41 17.041503 -1.3120778 -18.831942 319.08203 -50.470064 -22.266519 140 16320 0 0.14473048 -94127.264 0 -94127.264 246017.28 15.079875 -0.067406078 -14.578277 283.57784 32.905871 14.715564 141 16320 0 0.43058609 -94127.267 0 -94127.267 246017.24 13.932904 0.27957921 -12.920725 248.32401 -3.9141279 -1.5914471 142 16320 0 -1.8883588 -94127.269 0 -94127.269 246017.42 9.388151 -2.0295722 -13.023655 212.92792 20.133816 8.9969695 143 16320 0 2.3420359 -94127.27 0 -94127.27 246017.04 13.436298 2.2211013 -8.6312913 195.37951 -35.694386 -15.702645 144 16320 0 2.1899018 -94127.271 0 -94127.271 246017.04 10.953365 2.1061604 -6.4898202 159.97358 -4.8423491 -2.0243936 145 16320 0 -6.4722002 -94127.272 0 -94127.272 246017.8 1.0191947 -6.5637701 -13.872025 142.26566 18.223722 8.0995328 146 16320 0 -3.0052286 -94127.272 0 -94127.272 246017.49 4.4159693 -3.0868932 -10.344762 137.87438 5.7565774 2.5889357 147 16320 0 -2.9518274 -94127.272 0 -94127.272 246017.49 4.4671878 -3.033305 -10.289365 137.80548 5.6322126 2.5342908 148 16320 0 -2.9255897 -94127.272 0 -94127.272 246017.49 4.4923167 -3.0069753 -10.262111 137.77103 5.5713438 2.5075464 149 16320 0 -2.9125847 -94127.272 0 -94127.272 246017.48 4.5047631 -2.9939246 -10.248592 137.7538 5.5412309 2.4943157 150 16320 0 -2.9093475 -94127.272 0 -94127.272 246017.48 4.50786 -2.9906761 -10.245226 137.7495 5.5337425 2.4910255 151 16320 0 -2.9077307 -94127.272 0 -94127.272 246017.48 4.5094067 -2.9890536 -10.243545 137.74734 5.5300032 2.4893826 152 16320 0 -2.9077307 -94127.272 0 -94127.272 246017.48 4.5094067 -2.9890536 -10.243545 137.74734 5.5300032 2.4893826 Loop time of 4.57389 on 2 procs for 43 steps with 16320 atoms 74.9% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -94126.7653031354 -94127.2717177115 -94127.2717177115 Force two-norm initial, final = 763.04823 14.666382 Force max component initial, final = 580.37842 14.081907 Final line search alpha, max atom move = 5.4178702e-11 7.6293945e-10 Iterations, force evaluations = 43 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2043 | 2.2111 | 2.2179 | 0.5 | 48.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068537 | 0.075425 | 0.082313 | 2.5 | 1.65 Output | 0.0042571 | 0.0046887 | 0.0051203 | 0.6 | 0.10 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.283 | | | 49.91 Nlocal: 8160 ave 8170 max 8150 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 12128.5 ave 12134 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: 1.14773e+06 ave 1.14884e+06 max 1.14662e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 2295460 Ave neighs/atom = 140.65319 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:26