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 # Using KIM Simulator Model : Sim_LAMMPS_ADP_XuWangQian_2022_NiRh__SM_306597220004_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 2 Aug 2023 # Reading data file ... triclinic box = (0 0 0) to (46.559769 72.399733 16.115299) with tilt (0 -0.46604599 0) 1 by 2 by 1 MPI processor grid reading atoms ... 3960 atoms reading velocities ... 3960 velocities read_data CPU = 0.077 seconds Changing box ... triclinic box = (0 0 0) to (46.559769 72.399733 16.115299) with tilt (0 -0.46604599 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/SM_306597220004_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 Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.8454711 ghost atom cutoff = 8.8454711 binsize = 4.4227355, bins = 11 17 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 8.154 | 8.154 | 8.154 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 3960 0 2769.5709 -22715.273 0 -22715.273 54323.3 9613.1901 4113.835 -5418.3122 2248.6379 41.010431 737.83282 1 3960 0 2799.9768 -22716.762 0 -22716.762 54323.3 9536.0882 3978.4279 -5114.5857 2386.7284 67.90535 685.33287 2 3960 0 2857.3428 -22717.795 0 -22717.795 54323.3 9399.5898 3781.1633 -4608.7246 2459.2325 103.5954 648.17246 3 3960 0 2775.4643 -22718.63 0 -22718.63 54323.3 9341.6072 3502.5019 -4517.7162 2686.1736 206.39194 595.27284 4 3960 0 2771.7243 -22719.072 0 -22719.072 54323.3 9240.7667 3208.8218 -4134.4156 2835.671 318.11117 541.63705 5 3960 0 2727.5464 -22719.474 0 -22719.474 54323.3 9183.6228 3001.5717 -4002.5554 2898.4711 391.28619 530.403 6 3960 0 2628.0868 -22719.755 0 -22719.755 54323.3 9202.1182 2847.8245 -4165.6824 2962.7417 435.10186 529.47523 7 3960 0 2575.5296 -22719.956 0 -22719.956 54323.3 9192.2564 2686.1356 -4151.8033 2990.6665 461.45387 524.3085 8 3960 0 2524.0323 -22720.149 0 -22720.149 54323.3 9215.169 2516.0578 -4159.1299 3035.0818 460.18341 499.86682 9 3960 0 2431.569 -22720.432 0 -22720.432 54323.3 9228.076 2122.854 -4056.2229 3143.8421 413.75996 400.79928 10 3960 0 2316.6302 -22720.663 0 -22720.663 54323.3 9227.1585 1719.9747 -3997.2426 3305.4248 329.16784 286.18111 11 3960 0 2254.7699 -22720.872 0 -22720.872 54323.3 9230.5499 1589.3363 -4055.5764 3339.5794 322.17062 270.60959 12 3960 0 2205.0601 -22721.093 0 -22721.093 54323.3 9232.265 1437.3824 -4054.4671 3350.6545 321.14946 251.81797 13 3960 0 2160.2509 -22721.255 0 -22721.255 54323.3 9255.338 1296.6401 -4071.2252 3378.4059 305.26666 223.22547 14 3960 0 2094.9439 -22721.509 0 -22721.509 54323.3 9279.4048 991.81132 -3986.3845 3489.6744 252.67469 164.89918 15 3960 0 2048.7769 -22721.7 0 -22721.7 54323.3 9277.864 737.43846 -3868.9717 3649.0852 214.52575 108.35573 16 3960 0 1982.3595 -22721.9 0 -22721.9 54323.3 9244.4008 483.73254 -3781.0548 3817.0324 233.39234 81.109302 17 3960 0 1915.9509 -22722.098 0 -22722.098 54323.3 9204.6139 269.02605 -3725.7871 3906.213 248.12402 68.29506 18 3960 0 1837.0397 -22722.264 0 -22722.264 54323.3 9185.8278 54.224966 -3728.9338 4002.575 258.86116 57.756157 19 3960 0 1773.2584 -22722.372 0 -22722.372 54323.3 9163.4288 -130.30584 -3713.3476 4105.2059 252.10499 43.776695 20 3960 0 1767.9736 -22722.422 0 -22722.422 54323.3 9158.5266 -149.58665 -3705.0192 4111.5171 253.81683 44.71628 21 3960 0 1755.8358 -22722.489 0 -22722.489 54323.3 9164.4933 -198.18457 -3698.8014 4152.9909 272.31736 47.222676 22 3960 0 1747.9942 -22722.53 0 -22722.53 54323.3 9159.5167 -235.12969 -3680.4043 4178.8185 281.15642 49.787799 23 3960 0 1727.2655 -22722.58 0 -22722.58 54323.3 9127.7378 -300.22415 -3645.7172 4202.9192 299.42828 57.780967 24 3960 0 1695.3245 -22722.626 0 -22722.626 54323.3 9101.7069 -377.57923 -3638.1543 4260.27 328.01348 85.491122 25 3960 0 1643.4675 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628.51129 832.40021 43 3960 0 1106.9165 -22723.827 0 -22723.827 54323.3 8174.1818 -1918.2197 -2935.2124 6096.3026 604.55107 827.94103 44 3960 0 1081.6296 -22723.849 0 -22723.849 54323.3 8118.9102 -1994.7928 -2879.2285 6240.4765 571.32082 821.54733 45 3960 0 1074.0553 -22723.864 0 -22723.864 54323.3 8097.1956 -2022.5516 -2852.4782 6285.5457 557.50584 821.54174 46 3960 0 1068.2965 -22723.871 0 -22723.871 54323.3 8087.0392 -2037.4685 -2844.6811 6309.5308 549.47119 821.74118 47 3960 0 1066.1738 -22723.875 0 -22723.875 54323.3 8086.477 -2040.7661 -2847.1895 6312.7947 547.63842 822.13899 48 3960 0 1063.4373 -22723.877 0 -22723.877 54323.3 8084.6767 -2051.5501 -2842.8146 6321.5758 541.11675 824.15767 49 3960 0 1060.0277 -22723.88 0 -22723.88 54323.3 8083.5979 -2062.8546 -2840.66 6332.7279 532.94035 826.32806 50 3960 0 1054.7513 -22723.883 0 -22723.883 54323.3 8080.9319 -2087.7081 -2828.9699 6353.1175 517.43355 829.87479 51 3960 0 1040.6515 -22723.888 0 -22723.888 54323.3 8078.1008 -2141.6534 -2814.4928 6404.4702 485.03533 836.19755 52 3960 0 1018.8841 -22723.895 0 -22723.895 54323.3 8073.0366 -2235.4688 -2780.9155 6490.7024 431.18118 844.44353 53 3960 0 1016.7996 -22723.899 0 -22723.899 54323.3 8071.6643 -2248.196 -2773.0694 6499.5996 426.22446 844.09378 54 3960 0 1015.718 -22723.902 0 -22723.902 54323.3 8072.7873 -2252.0705 -2773.5628 6503.9366 427.38908 842.64523 55 3960 0 1015.5826 -22723.904 0 -22723.904 54323.3 8073.8292 -2258.9557 -2768.1256 6508.1018 428.09385 840.69466 56 3960 0 1014.3208 -22723.906 0 -22723.906 54323.3 8077.1029 -2270.1078 -2764.0327 6517.712 429.28161 838.06106 57 3960 0 1013.3566 -22723.907 0 -22723.907 54323.3 8078.4082 -2273.6911 -2764.6474 6522.0167 428.8253 838.02395 58 3960 0 1012.5847 -22723.908 0 -22723.908 54323.3 8079.8928 -2282.663 -2759.4757 6528.3034 427.50697 837.81728 59 3960 0 1008.6752 -22723.909 0 -22723.909 54323.3 8085.8706 -2311.5326 -2748.3124 6550.4037 423.51399 837.43668 60 3960 0 1002.9665 -22723.912 0 -22723.912 54323.3 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-5995.6063 284.2897 -10841.086 -47587.583 744 3960 0 765.15417 -22746.49 0 -22746.49 54323.3 8512.2002 -221.13145 -5995.6063 284.2897 -10841.086 -47587.583 745 3960 0 765.15419 -22746.49 0 -22746.49 54323.3 8512.2003 -221.13151 -5995.6062 284.28972 -10841.086 -47587.583 746 3960 0 765.1542 -22746.49 0 -22746.49 54323.3 8512.2004 -221.1316 -5995.6062 284.28971 -10841.086 -47587.583 747 3960 0 765.1542 -22746.49 0 -22746.49 54323.3 8512.2004 -221.13164 -5995.6061 284.28971 -10841.086 -47587.583 748 3960 0 765.1542 -22746.49 0 -22746.49 54323.3 8512.2004 -221.13166 -5995.6061 284.28971 -10841.086 -47587.583 749 3960 0 765.1542 -22746.49 0 -22746.49 54323.3 8512.2004 -221.13167 -5995.6061 284.28971 -10841.086 -47587.583 750 3960 0 765.1542 -22746.49 0 -22746.49 54323.3 8512.2004 -221.13168 -5995.6061 284.28971 -10841.086 -47587.583 751 3960 0 765.1542 -22746.49 0 -22746.49 54323.3 8512.2004 -221.13169 -5995.6061 284.28971 -10841.086 -47587.583 752 3960 0 765.15421 -22746.49 0 -22746.49 54323.3 8512.2004 -221.1317 -5995.6061 284.28971 -10841.086 -47587.583 753 3960 0 765.15421 -22746.49 0 -22746.49 54323.3 8512.2004 -221.13171 -5995.6061 284.28971 -10841.086 -47587.583 754 3960 0 765.15421 -22746.49 0 -22746.49 54323.3 8512.2004 -221.13172 -5995.6061 284.28971 -10841.086 -47587.583 755 3960 0 765.15421 -22746.49 0 -22746.49 54323.3 8512.2005 -221.13172 -5995.6061 284.28972 -10841.086 -47587.583 756 3960 0 765.15421 -22746.49 0 -22746.49 54323.3 8512.2005 -221.13173 -5995.6061 284.28972 -10841.086 -47587.583 757 3960 0 765.15421 -22746.49 0 -22746.49 54323.3 8512.2005 -221.13173 -5995.6061 284.28972 -10841.086 -47587.583 758 3960 0 765.15421 -22746.49 0 -22746.49 54323.3 8512.2005 -221.13173 -5995.6061 284.28972 -10841.086 -47587.583 759 3960 0 765.15422 -22746.49 0 -22746.49 54323.3 8512.2005 -221.13174 -5995.6061 284.28973 -10841.086 -47587.583 760 3960 0 765.15424 -22746.49 0 -22746.49 54323.3 8512.2005 -221.13175 -5995.6061 284.28974 -10841.086 -47587.583 761 3960 0 765.15424 -22746.49 0 -22746.49 54323.3 8512.2005 -221.13176 -5995.6061 284.28974 -10841.086 -47587.583 762 3960 0 765.15424 -22746.49 0 -22746.49 54323.3 8512.2005 -221.13177 -5995.606 284.28974 -10841.086 -47587.583 763 3960 0 765.15424 -22746.49 0 -22746.49 54323.3 8512.2005 -221.13177 -5995.606 284.28975 -10841.086 -47587.583 764 3960 0 765.15424 -22746.49 0 -22746.49 54323.3 8512.2005 -221.13177 -5995.606 284.28975 -10841.086 -47587.583 765 3960 0 765.15424 -22746.49 0 -22746.49 54323.3 8512.2005 -221.13177 -5995.606 284.28975 -10841.086 -47587.583 766 3960 0 765.15424 -22746.49 0 -22746.49 54323.3 8512.2005 -221.13177 -5995.606 284.28975 -10841.086 -47587.583 767 3960 0 765.15424 -22746.49 0 -22746.49 54323.3 8512.2005 -221.13177 -5995.606 284.28975 -10841.086 -47587.583 Loop time of 359.319 on 2 procs for 767 steps with 3960 atoms 48.7% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22715.2726985122 -22746.4902021326 -22746.4902021326 Force two-norm initial, final = 5.3428695 0.0003001078 Force max component initial, final = 0.55527303 1.1136792e-05 Final line search alpha, max atom move = 0.125 1.3920989e-06 Iterations, force evaluations = 767 2739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.31 | 208.8 | 210.29 | 10.3 | 58.11 Neigh | 0.014752 | 0.014787 | 0.014821 | 0.0 | 0.00 Comm | 133.81 | 139.21 | 144.6 | 45.7 | 38.74 Output | 0.64342 | 0.68838 | 0.73334 | 5.4 | 0.19 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 10.61 | | | 2.95 Nlocal: 1980 ave 1980 max 1980 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 6634.5 ave 6650 max 6619 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 201900 ave 202326 max 201474 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 403800 Ave neighs/atom = 101.9697 Neighbor list builds = 2 Dangerous builds = 0 Setting up cg style minimization ... Unit style : metal Current step : 767 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) = 8.155 | 8.155 | 8.155 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 767 3960 0 765.15424 -22746.49 0 -22746.49 54323.3 8512.2005 -221.13177 -5995.606 284.28975 -10841.086 -47587.583 768 3960 0 732.84561 -22747.014 0 -22747.014 54323.391 8388.903 -249.66264 -5940.7035 294.62879 -10505.55 -47056.975 769 3960 0 701.1671 -22747.529 0 -22747.529 54323.479 8266.6152 -276.76713 -5886.3467 304.47312 -10174.366 -46527.197 770 3960 0 670.4378 -22748.036 0 -22748.036 54323.564 8145.7839 -302.24063 -5832.2299 313.94544 -9847.4916 -45998.439 771 3960 0 640.7957 -22748.536 0 -22748.536 54323.646 8026.7496 -326.03244 -5778.33 322.94508 -9525.2593 -45471.081 772 3960 0 612.0264 -22749.027 0 -22749.027 54323.726 7909.2104 -348.41384 -5724.7174 331.34151 -9207.8471 -44945.126 773 3960 0 584.14631 -22749.511 0 -22749.511 54323.802 7793.2278 -369.29663 -5671.4923 339.23376 -8895.0528 -44420.105 774 3960 0 557.22385 -22749.988 0 -22749.988 54323.876 7678.863 -388.53123 -5618.6602 346.77759 -8586.963 -43896.032 775 3960 0 531.11449 -22750.456 0 -22750.456 54323.948 7565.7318 -406.21701 -5566.1713 353.92448 -8283.818 -43373.37 776 3960 0 505.46864 -22750.917 0 -22750.917 54324.017 7453.4085 -422.80739 -5514.1952 360.39032 -7985.1924 -42851.832 777 3960 0 480.27511 -22751.371 0 -22751.371 54324.083 7341.8978 -438.27408 -5462.7984 366.22144 -7690.8182 -42331.043 778 3960 0 455.60439 -22751.818 0 -22751.818 54324.147 7231.5359 -452.61796 -5412.1048 371.50838 -7401.0392 -41811.284 779 3960 0 431.62667 -22752.258 0 -22752.258 54324.209 7122.5889 -465.76699 -5361.9419 376.35056 -7116.0636 -41292.853 780 3960 0 408.54397 -22752.69 0 -22752.69 54324.268 7015.2487 -477.75964 -5311.8572 380.73535 -6835.8733 -40775.578 781 3960 0 386.35202 -22753.116 0 -22753.116 54324.324 6909.6353 -488.65909 -5261.9202 384.56955 -6560.5813 -40259.517 782 3960 0 364.82043 -22753.534 0 -22753.534 54324.378 6805.4116 -498.60216 -5212.3481 387.85412 -6290.0502 -39744.83 783 3960 0 343.77515 -22753.946 0 -22753.946 54324.43 6702.1512 -507.42893 -5163.3968 390.70161 -6023.8804 -39231.144 784 3960 0 323.26638 -22754.351 0 -22754.351 54324.479 6599.9648 -515.10623 -5115.0595 393.10405 -5762.0647 -38718.295 785 3960 0 303.45593 -22754.75 0 -22754.75 54324.526 6499.0718 -521.68596 -5067.018 394.95632 -5504.984 -38206.468 786 3960 0 284.31811 -22755.142 0 -22755.142 54324.571 6399.4853 -527.24023 -5019.2907 396.22623 -5252.7744 -37695.753 787 3960 0 265.86543 -22755.527 0 -22755.527 54324.613 6301.2068 -531.77526 -4971.8352 397.03001 -5005.171 -37186.118 788 3960 0 248.04894 -22755.906 0 -22755.906 54324.653 6204.0752 -535.19712 -4924.7313 397.47052 -4762.2928 -36677.617 789 3960 0 230.7283 -22756.279 0 -22756.279 54324.691 6108.0911 -537.65109 -4878.2551 397.45452 -4524.34 -36170.287 790 3960 0 213.99661 -22756.646 0 -22756.646 54324.727 6013.2933 -539.14806 -4832.1554 396.97471 -4291.3306 -35663.956 791 3960 0 197.8467 -22757.006 0 -22757.006 54324.761 5919.7315 -539.79442 -4786.397 395.98484 -4063.0234 -35158.476 792 3960 0 182.37063 -22757.361 0 -22757.361 54324.793 5827.6538 -539.66435 -4740.8776 394.49193 -3839.3944 -34654.243 793 3960 0 167.59861 -22757.709 0 -22757.709 54324.822 5737.0439 -538.74158 -4695.5065 392.5534 -3620.5874 -34151.365 794 3960 0 153.42447 -22758.052 0 -22758.052 54324.85 5647.8227 -537.1032 -4650.4461 390.16824 -3406.5779 -33649.656 795 3960 0 139.71374 -22758.389 0 -22758.389 54324.875 5559.7997 -534.8004 -4605.8581 387.31805 -3197.307 -33149.206 796 3960 0 126.32983 -22758.72 0 -22758.72 54324.899 5472.67 -531.80825 -4561.8722 383.97408 -2992.7906 -32650.002 797 3960 0 113.45926 -22759.045 0 -22759.045 54324.92 5386.5752 -528.07175 -4518.1256 380.17125 -2793.0525 -32151.812 798 3960 0 101.20285 -22759.365 0 -22759.365 54324.94 5301.6718 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3960 0 13.054015 -22761.999 0 -22761.999 54325.037 4593.542 -456.49413 -4097.8858 319.08337 -1057.1947 -27225.446 808 3960 0 5.526699 -22762.266 0 -22762.266 54325.04 4520.5286 -446.54706 -4057.4014 310.78674 -910.22218 -26738.563 809 3960 0 -1.4900351 -22762.527 0 -22762.527 54325.041 4448.8606 -436.19987 -4017.1308 302.11254 -768.10725 -26252.712 810 3960 0 -7.998537 -22762.784 0 -22762.784 54325.04 4378.5048 -425.46804 -3977.0324 293.09912 -630.72321 -25768.044 811 3960 0 -13.952155 -22763.036 0 -22763.036 54325.038 4309.6591 -414.43959 -3937.076 283.75251 -498.03755 -25284.679 812 3960 0 -19.621234 -22763.283 0 -22763.283 54325.035 4242.011 -403.19536 -3897.6794 274.06521 -370.18707 -24802.566 813 3960 0 -25.2356 -22763.525 0 -22763.525 54325.03 4175.0665 -391.75403 -3859.0193 264.0369 -247.13068 -24321.383 814 3960 0 -30.540357 -22763.762 0 -22763.762 54325.024 4109.045 -380.02658 -3820.6395 253.66872 -128.78243 -23841.038 815 3960 0 -35.341104 -22763.995 0 -22763.995 54325.016 4044.1436 -367.99076 -3782.1761 243.05194 -15.11758 -23361.668 816 3960 0 -39.820794 -22764.223 0 -22764.223 54325.007 3980.1022 -355.7049 -3743.8597 232.16736 93.849979 -22883.521 817 3960 0 -44.178856 -22764.446 0 -22764.446 54324.997 3916.8557 -343.28565 -3706.1066 220.90118 198.03344 -22406.508 818 3960 0 -48.329504 -22764.665 0 -22764.665 54324.986 3854.6229 -330.78938 -3668.822 209.33887 297.39532 -21930.278 819 3960 0 -51.919763 -22764.879 0 -22764.879 54324.973 3793.7361 -318.05061 -3631.4448 197.54448 392.03723 -21454.976 820 3960 0 -54.89029 -22765.088 0 -22765.088 54324.959 3734.2006 -305.01008 -3593.8613 185.50547 482.01169 -20980.655 821 3960 0 -57.532154 -22765.293 0 -22765.293 54324.944 3675.7171 -291.8028 -3556.5108 173.20824 567.38899 -20507.3 822 3960 0 -59.952564 -22765.493 0 -22765.493 54324.928 3618.2078 -278.50662 -3519.5588 160.681 648.16351 -20035.037 823 3960 0 -62.083797 -22765.689 0 -22765.689 54324.91 3561.6541 -265.12133 -3482.7842 147.87011 724.28148 -19563.815 824 3960 0 -63.982919 -22765.88 0 -22765.88 54324.892 3505.9689 -251.66197 -3446.2557 134.88151 795.70331 -19093.896 825 3960 0 -65.724157 -22766.067 0 -22766.067 54324.873 3451.1574 -238.24913 -3410.0807 121.82373 862.39018 -18625.168 826 3960 0 -67.126816 -22766.25 0 -22766.25 54324.852 3397.4294 -224.92495 -3373.8849 108.58203 924.36897 -18157.244 827 3960 0 -68.100321 -22766.428 0 -22766.428 54324.831 3344.8382 -211.63801 -3337.5011 95.063238 981.77891 -17690.065 828 3960 0 -68.81663 -22766.602 0 -22766.602 54324.809 3293.2221 -198.36042 -3301.3116 81.370068 1034.6921 -17223.614 829 3960 0 -69.515411 -22766.771 0 -22766.771 54324.786 3242.1587 -185.09821 -3265.6067 67.579805 1083.0975 -16758.157 830 3960 0 -70.153253 -22766.936 0 -22766.936 54324.762 3191.683 -171.94567 -3230.1971 53.677232 1126.9553 -16293.857 831 3960 0 -70.546908 -22767.096 0 -22767.096 54324.737 3141.9927 -159.02164 -3194.6117 39.690422 1166.265 -15830.665 832 3960 0 -70.688244 -22767.253 0 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-2874.0072 -88.152419 1320.9371 -11703.419 841 3960 0 -63.386121 -22768.464 0 -22768.464 54324.448 2686.9888 -39.282341 -2837.8648 -102.07494 1316.5419 -11249.555 842 3960 0 -61.753769 -22768.578 0 -22768.578 54324.415 2644.8218 -28.610919 -2801.4722 -115.91711 1307.9455 -10796.74 843 3960 0 -59.964531 -22768.686 0 -22768.686 54324.382 2602.8182 -18.251339 -2764.4605 -129.76111 1295.2254 -10344.826 844 3960 0 -58.260992 -22768.791 0 -22768.791 54324.348 2560.7474 -8.3203989 -2727.21 -143.46695 1278.5908 -9893.8102 845 3960 0 -56.606904 -22768.891 0 -22768.891 54324.314 2518.839 1.1448868 -2689.8046 -156.89936 1258.0858 -9443.4162 846 3960 0 -54.736813 -22768.987 0 -22768.987 54324.279 2477.3796 10.247261 -2651.8373 -170.09072 1233.572 -8993.5487 847 3960 0 -52.714154 -22769.078 0 -22769.078 54324.244 2436.008 18.926769 -2613.0772 -182.95184 1205.0557 -8544.4921 848 3960 0 -50.536506 -22769.165 0 -22769.165 54324.208 2394.5621 27.121524 -2573.2932 -195.46391 1172.6937 -8096.2402 849 3960 0 -48.43668 -22769.248 0 -22769.248 54324.172 2352.5368 34.840985 -2532.6878 -207.63868 1136.6315 -7648.8126 850 3960 0 -46.47177 -22769.326 0 -22769.326 54324.135 2309.7876 42.157852 -2491.3607 -219.44183 1096.8978 -7202.2322 851 3960 0 -44.457445 -22769.4 0 -22769.4 54324.097 2266.5405 49.069412 -2448.9823 -230.80733 1053.5273 -6756.711 852 3960 0 -42.280931 -22769.47 0 -22769.47 54324.059 2222.8154 55.53833 -2405.1965 -241.61474 1006.6226 -6312.2125 853 3960 0 -39.92795 -22769.535 0 -22769.535 54324.02 2178.431 61.450307 -2359.6651 -251.8675 956.24943 -5868.3904 854 3960 0 -37.418002 -22769.596 0 -22769.596 54323.98 2133.0553 66.733161 -2312.0425 -261.52108 902.45782 -5425.2907 855 3960 0 -34.802994 -22769.653 0 -22769.653 54323.939 2086.2477 71.344538 -2262.0013 -270.41091 845.49493 -4982.8881 856 3960 0 -32.129549 -22769.705 0 -22769.705 54323.898 2037.4692 75.337177 -2209.195 -278.41175 785.30569 -4540.9363 857 3960 0 -29.674719 -22769.752 0 -22769.752 54323.856 1985.7371 78.698667 -2153.4599 -285.31932 721.83869 -4099.7664 858 3960 0 -27.482787 -22769.796 0 -22769.796 54323.812 1930.3933 81.277526 -2094.1192 -290.85635 655.21249 -3659.5583 859 3960 0 -25.196503 -22769.834 0 -22769.834 54323.768 1871.0457 83.042879 -2029.678 -294.80878 585.84383 -3220.3228 860 3960 0 -22.615295 -22769.869 0 -22769.869 54323.72 1806.6706 84.049446 -1958.5659 -297.06574 514.04185 -2781.9164 861 3960 0 -19.75117 -22769.899 0 -22769.899 54323.671 1735.7132 84.212692 -1879.1794 -297.26062 439.67353 -2344.1978 862 3960 0 -16.813072 -22769.925 0 -22769.925 54323.62 1655.5623 83.277108 -1789.2787 -294.61605 362.86494 -1907.5447 863 3960 0 -13.890019 -22769.946 0 -22769.946 54323.565 1561.5852 80.909073 -1684.1643 -287.80587 283.91879 -1471.8232 864 3960 0 -10.59276 -22769.963 0 -22769.963 54323.505 1446.3022 76.768132 -1554.8486 -274.84715 203.19203 -1037.2987 865 3960 0 -7.0463114 -22769.977 0 -22769.977 54323.439 1293.272 69.758517 -1384.1694 -251.41104 120.89262 -604.85386 866 3960 0 -3.0391704 -22769.988 0 -22769.988 54323.359 1055.254 57.024718 -1121.3963 -205.11493 37.328132 -176.07622 867 3960 0 0.17764632 -22769.994 0 -22769.994 54323.295 745.7316 39.22428 -784.42294 -131.39154 0.63716603 10.881329 868 3960 0 1.1734428 -22769.998 0 -22769.998 54323.277 427.80664 20.464456 -444.75076 -49.121012 4.539924 -18.628381 869 3960 0 0.30421621 -22770 0 -22770 54323.296 106.77279 2.2512739 -108.11141 27.279185 -1.2816593 23.107061 870 3960 0 0.068499709 -22770 0 -22770 54323.301 24.822496 0.12531541 -24.742312 44.745845 -6.5214246 -51.834253 871 3960 0 0.010226478 -22770 0 -22770 54323.302 4.1641368 -0.33911653 -3.7943408 46.729362 8.0743399 -32.362972 872 3960 0 0.009113502 -22770 0 -22770 54323.302 4.3976266 -0.25137904 -4.118907 43.941787 -0.69771637 -5.9762667 873 3960 0 0.0058127786 -22770 0 -22770 54323.302 2.4005535 -0.037771397 -2.3453438 38.243213 7.8741178 13.887129 874 3960 0 -0.0012279361 -22770 0 -22770 54323.302 0.15706343 0.31122886 -0.4719761 27.871239 -8.3483527 17.004033 875 3960 0 -0.005060924 -22770 0 -22770 54323.302 -2.4942858 0.48034726 1.9987558 18.342314 -2.1661763 0.8671846 876 3960 0 -0.0043286273 -22770 0 -22770 54323.302 -1.9343216 0.35719389 1.5641418 17.552809 1.7479293 1.1734304 877 3960 0 -0.0012130008 -22770 0 -22770 54323.302 0.91203336 -0.064625689 -0.85104668 14.480235 -2.2073198 -3.5036048 878 3960 0 0.0072116621 -22770 0 -22770 54323.302 4.4124247 -0.63538315 -3.7554066 8.2376048 5.2945775 1.4753987 879 3960 0 0.015052711 -22770 0 -22770 54323.302 7.3559374 -1.0383029 -6.2724764 2.2380299 3.5846805 2.7908845 880 3960 0 0.01360091 -22770 0 -22770 54323.302 6.3906892 -0.84378614 -5.5061003 2.4905075 -1.7658044 -0.42746316 881 3960 0 0.0065810635 -22770 0 -22770 54323.302 1.153277 -0.026549798 -1.106984 3.3053059 -1.4293088 -2.3137184 882 3960 0 0.0052807655 -22770 0 -22770 54323.302 0.87610343 -0.0053774043 -0.85488372 3.253596 0.024160831 -1.0631593 883 3960 0 0.0013468005 -22770 0 -22770 54323.302 0.56773308 -0.0047666198 -0.55892606 3.0204955 0.36240769 0.80987309 884 3960 0 -0.0019039159 -22770 0 -22770 54323.302 0.2417128 -0.0026433691 -0.24478118 2.7561474 -0.6598886 0.80404863 885 3960 0 -0.0039730972 -22770 0 -22770 54323.302 -0.37800271 0.0029726442 0.36311078 2.253698 0.09418951 -0.045945253 886 3960 0 0.0058023086 -22770 0 -22770 54323.302 0.11210271 0.0055486708 -0.10024446 1.4891799 -0.68187133 -0.27541203 887 3960 0 0.010896239 -22770 0 -22770 54323.302 0.46661992 0.0041890139 -0.43812022 0.72438984 0.28276033 0.24908437 888 3960 0 0.0054711096 -22770 0 -22770 54323.302 0.65425208 -0.0043429014 -0.63349585 0.021513506 0.083927792 0.037916863 889 3960 0 0.0054711096 -22770 0 -22770 54323.302 0.65425208 -0.0043429014 -0.63349585 0.021513506 0.083927792 0.037916863 Loop time of 31.8509 on 2 procs for 122 steps with 3960 atoms 48.3% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -22746.4902021326 -22770.0000320189 -22770.0000320189 Force two-norm initial, final = 4958.1225 0.033636127 Force max component initial, final = 4661.6738 0.022155416 Final line search alpha, max atom move = 8.8155644e-06 1.953125e-07 Iterations, force evaluations = 122 237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.915 | 16.925 | 16.934 | 0.2 | 53.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 12.514 | 12.787 | 13.06 | 7.6 | 40.15 Output | 0.10093 | 0.1017 | 0.10246 | 0.2 | 0.32 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.037 | | | 6.40 Nlocal: 1980 ave 1986 max 1974 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 6732.5 ave 6739 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 203940 ave 204918 max 202962 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 407880 Ave neighs/atom = 103 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:06:32