LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.3 5.3 5.3 Created orthogonal box = (0 0 0) to (5.3 5.3 5.3) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.55482 ghost atom cutoff = 9.55482 binsize = 4.77741, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 1 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.395 | 5.395 | 5.395 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 5.3 0 5.3 0 5.3 -0.020762582 -467.99283 -467.99283 -467.99283 -467.99283 1.0646967e-14 -2.5341239e-14 -2.1421551e-14 10 4 0.00265 5.29735 0.00265 5.29735 0.00265 5.29735 -0.020893488 -472.14174 -472.14174 -472.14174 -472.14174 -4.4617621e-15 1.5250449e-14 9.6915324e-15 20 4 0.0053 5.2947 0.0053 5.2947 0.0053 5.2947 -0.021025291 -476.33112 -476.33112 -476.33112 -476.33112 5.0987794e-15 -1.100456e-15 -1.1389719e-14 30 4 0.00795 5.29205 0.00795 5.29205 0.00795 5.29205 -0.021157998 -480.5614 -480.5614 -480.5614 -480.5614 9.0877113e-15 1.8948062e-14 1.5691939e-14 40 4 0.0106 5.2894 0.0106 5.2894 0.0106 5.2894 -0.021291616 -484.833 -484.833 -484.833 -484.833 1.3285183e-15 3.2474891e-15 5.1295566e-15 50 4 0.01325 5.28675 0.01325 5.28675 0.01325 5.28675 -0.021426151 -489.14636 -489.14636 -489.14636 -489.14636 2.6946675e-14 -7.5509913e-15 -4.2566863e-15 60 4 0.0159 5.2841 0.0159 5.2841 0.0159 5.2841 -0.021561612 -493.50193 -493.50193 -493.50193 -493.50193 -1.6781173e-14 4.2769716e-14 5.5095711e-14 70 4 0.01855 5.28145 0.01855 5.28145 0.01855 5.28145 -0.021698004 -497.90014 -497.90014 -497.90014 -497.90014 -2.1821918e-14 -4.714428e-14 -1.8209757e-14 80 4 0.0212 5.2788 0.0212 5.2788 0.0212 5.2788 -0.021835336 -502.34147 -502.34147 -502.34147 -502.34147 -3.1674071e-14 -2.816303e-14 -2.6220752e-14 90 4 0.02385 5.27615 0.02385 5.27615 0.02385 5.27615 -0.021973614 -506.82635 -506.82635 -506.82635 -506.82635 -4.0162142e-14 2.0305859e-14 1.6409532e-14 100 4 0.0265 5.2735 0.0265 5.2735 0.0265 5.2735 -0.022112846 -511.35526 -511.35526 -511.35526 -511.35526 -6.6137858e-15 -1.9315261e-14 -3.0025085e-14 110 4 0.02915 5.27085 0.02915 5.27085 0.02915 5.27085 -0.022253039 -515.92866 -515.92866 -515.92866 -515.92866 -3.7692433e-15 2.0580068e-14 5.1977865e-14 120 4 0.0318 5.2682 0.0318 5.2682 0.0318 5.2682 -0.022394201 -520.54702 -520.54702 -520.54702 -520.54702 -3.6445947e-14 -4.7107521e-14 -3.9999805e-14 130 4 0.03445 5.26555 0.03445 5.26555 0.03445 5.26555 -0.022536339 -525.21083 -525.21083 -525.21083 -525.21083 6.5225893e-15 2.5483605e-14 1.5965175e-14 140 4 0.0371 5.2629 0.0371 5.2629 0.0371 5.2629 -0.022679461 -529.92057 -529.92057 -529.92057 -529.92057 -1.4682486e-14 1.1411259e-15 3.1533112e-14 150 4 0.03975 5.26025 0.03975 5.26025 0.03975 5.26025 -0.022823574 -534.67672 -534.67672 -534.67672 -534.67672 -3.2812008e-15 -2.106073e-14 -3.0141263e-15 160 4 0.0424 5.2576 0.0424 5.2576 0.0424 5.2576 -0.022968686 -539.47978 -539.47978 -539.47978 -539.47978 3.4519483e-14 4.867936e-14 3.061595e-16 170 4 0.04505 5.25495 0.04505 5.25495 0.04505 5.25495 -0.023114805 -544.33026 -544.33026 -544.33026 -544.33026 8.4451073e-15 3.3626882e-14 2.3185658e-14 180 4 0.0477 5.2523 0.0477 5.2523 0.0477 5.2523 -0.023261939 -549.22865 -549.22865 -549.22865 -549.22865 -1.979118e-14 7.469823e-15 2.0753787e-14 190 4 0.05035 5.24965 0.05035 5.24965 0.05035 5.24965 -0.023410095 -554.17548 -554.17548 -554.17548 -554.17548 8.7285974e-15 -1.0659703e-14 -1.1470767e-14 200 4 0.053 5.247 0.053 5.247 0.053 5.247 -0.023559282 -559.17125 -559.17125 -559.17125 -559.17125 -1.2706872e-14 -1.7898094e-14 -4.1607258e-14 210 4 0.05565 5.24435 0.05565 5.24435 0.05565 5.24435 -0.023709507 -564.2165 -564.2165 -564.2165 -564.2165 4.6242566e-14 -7.6941413e-15 -5.9843321e-15 220 4 0.0583 5.2417 0.0583 5.2417 0.0583 5.2417 -0.023860779 -569.31174 -569.31174 -569.31174 -569.31174 2.5102232e-14 4.6852303e-14 3.3326722e-14 230 4 0.06095 5.23905 0.06095 5.23905 0.06095 5.23905 -0.024013106 -574.45753 -574.45753 -574.45753 -574.45753 1.3058877e-14 -2.072217e-14 -5.4073133e-14 240 4 0.0636 5.2364 0.0636 5.2364 0.0636 5.2364 -0.024166496 -579.65439 -579.65439 -579.65439 -579.65439 1.984468e-14 2.9335614e-14 5.0199982e-15 250 4 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-617.50944 3.6067349e-15 -5.482237e-14 -2.7050512e-14 320 4 0.0848 5.2152 0.0848 5.2152 0.0848 5.2152 -0.0254329 -623.13519 -623.13519 -623.13519 -623.13519 -5.306289e-15 -4.1967922e-14 -2.1707546e-14 330 4 0.08745 5.21255 0.08745 5.21255 0.08745 5.21255 -0.025596241 -628.81718 -628.81718 -628.81718 -628.81718 -4.1936961e-15 2.9275225e-14 2.7500969e-14 340 4 0.0901 5.2099 0.0901 5.2099 0.0901 5.2099 -0.025760731 -634.55601 -634.55601 -634.55601 -634.55601 -1.140672e-14 5.5901017e-14 7.0139192e-14 350 4 0.09275 5.20725 0.09275 5.20725 0.09275 5.20725 -0.02592638 -640.35231 -640.35231 -640.35231 -640.35231 9.5757568e-15 1.7771955e-14 2.8483819e-14 360 4 0.0954 5.2046 0.0954 5.2046 0.0954 5.2046 -0.026093196 -646.20669 -646.20669 -646.20669 -646.20669 -8.5473451e-15 -3.5329026e-14 9.1578697e-15 370 4 0.09805 5.20195 0.09805 5.20195 0.09805 5.20195 -0.02626119 -652.11977 -652.11977 -652.11977 -652.11977 5.1933943e-14 4.8341028e-14 1.8372857e-15 380 4 0.1007 5.1993 0.1007 5.1993 0.1007 5.1993 -0.026430369 -658.0922 -658.0922 -658.0922 -658.0922 -1.15496e-14 -4.6935608e-14 -2.5106045e-14 390 4 0.10335 5.19665 0.10335 5.19665 0.10335 5.19665 -0.026600744 -664.12462 -664.12462 -664.12462 -664.12462 7.3951227e-16 -2.5800761e-14 6.7788625e-15 400 4 0.106 5.194 0.106 5.194 0.106 5.194 -0.026772324 -670.21767 -670.21767 -670.21767 -670.21767 7.3358315e-15 1.5990464e-14 4.4138627e-14 410 4 0.10865 5.19135 0.10865 5.19135 0.10865 5.19135 -0.026945118 -676.37201 -676.37201 -676.37201 -676.37201 2.1662995e-14 -5.7464816e-14 -1.1265584e-13 420 4 0.1113 5.1887 0.1113 5.1887 0.1113 5.1887 -0.027119137 -682.58832 -682.58832 -682.58832 -682.58832 1.5261399e-14 -3.0771624e-14 -5.9635574e-14 430 4 0.11395 5.18605 0.11395 5.18605 0.11395 5.18605 -0.027294389 -688.86725 -688.86725 -688.86725 -688.86725 4.8590355e-14 -1.4976479e-14 -1.7638965e-14 440 4 0.1166 5.1834 0.1166 5.1834 0.1166 5.1834 -0.027470885 -695.20949 -695.20949 -695.20949 -695.20949 1.6859735e-14 -4.5070577e-15 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4.8495 -0.064532625 -2386.6596 -2386.6596 -2386.6596 -2386.6596 -1.6973681e-13 2.7316993e-14 -2.0135023e-13 1710 4 0.45315 4.84685 0.45315 4.84685 0.45315 4.84685 -0.064992743 -2411.0322 -2411.0322 -2411.0322 -2411.0322 -1.5067182e-13 -1.2267985e-13 -1.1177587e-13 1720 4 0.4558 4.8442 0.4558 4.8442 0.4558 4.8442 -0.065456441 -2435.6702 -2435.6702 -2435.6702 -2435.6702 1.399858e-14 2.1148415e-14 8.279516e-14 1730 4 0.45845 4.84155 0.45845 4.84155 0.45845 4.84155 -0.065923749 -2460.5765 -2460.5765 -2460.5765 -2460.5765 1.1150495e-13 1.7151819e-13 1.8056752e-13 1740 4 0.4611 4.8389 0.4611 4.8389 0.4611 4.8389 -0.066394696 -2485.7541 -2485.7541 -2485.7541 -2485.7541 -1.9903679e-13 -4.3365037e-14 -1.2050337e-13 1750 4 0.46375 4.83625 0.46375 4.83625 0.46375 4.83625 -0.066869314 -2511.2061 -2511.2061 -2511.2061 -2511.2061 -1.1625051e-13 -3.2795599e-13 -3.0763123e-13 1760 4 0.4664 4.8336 0.4664 4.8336 0.4664 4.8336 -0.067347631 -2536.9354 -2536.9354 -2536.9354 -2536.9354 8.2483381e-14 2.2973149e-15 -1.1877607e-13 1770 4 0.46905 4.83095 0.46905 4.83095 0.46905 4.83095 -0.06782968 -2562.9451 -2562.9451 -2562.9451 -2562.9451 -1.2513733e-14 -3.2500548e-13 -6.384007e-14 1780 4 0.4717 4.8283 0.4717 4.8283 0.4717 4.8283 -0.06831687 -2596.7681 -2596.7681 -2596.7681 -2596.7681 2.2032188e-13 -3.3792782e-14 -1.7593911e-14 1790 4 0.47435 4.82565 0.47435 4.82565 0.47435 4.82565 -0.068807898 -2623.431 -2623.431 -2623.431 -2623.431 -1.4067323e-14 -9.2376517e-14 1.281543e-13 1800 4 0.477 4.823 0.477 4.823 0.477 4.823 -0.069302762 -2650.3848 -2650.3848 -2650.3848 -2650.3848 8.2993716e-14 -1.996809e-13 -2.9573538e-13 1810 4 0.47965 4.82035 0.47965 4.82035 0.47965 4.82035 -0.069801494 -2677.6327 -2677.6327 -2677.6327 -2677.6327 -1.6854589e-14 -3.8056609e-13 -2.3738297e-13 1820 4 0.4823 4.8177 0.4823 4.8177 0.4823 4.8177 -0.070304126 -2705.178 -2705.178 -2705.178 -2705.178 -3.3200099e-14 -1.6982263e-13 -5.2360728e-14 1830 4 0.48495 4.81505 0.48495 4.81505 0.48495 4.81505 -0.07081069 -2733.0239 -2733.0239 -2733.0239 -2733.0239 -1.3593385e-13 -3.938985e-13 -3.0706197e-13 1840 4 0.4876 4.8124 0.4876 4.8124 0.4876 4.8124 -0.071321219 -2761.1738 -2761.1738 -2761.1738 -2761.1738 1.1385666e-13 2.4183949e-13 4.3620026e-15 1850 4 0.49025 4.80975 0.49025 4.80975 0.49025 4.80975 -0.071835745 -2789.631 -2789.631 -2789.631 -2789.631 -4.6917008e-14 -1.4183291e-13 -1.1504244e-13 1860 4 0.4929 4.8071 0.4929 4.8071 0.4929 4.8071 -0.072354301 -2818.3989 -2818.3989 -2818.3989 -2818.3989 5.8633448e-14 -1.6047405e-13 -1.0404194e-13 1870 4 0.49555 4.80445 0.49555 4.80445 0.49555 4.80445 -0.072876921 -2847.4809 -2847.4809 -2847.4809 -2847.4809 5.4863689e-14 3.0118414e-13 3.0228675e-13 1880 4 0.4982 4.8018 0.4982 4.8018 0.4982 4.8018 -0.073403638 -2876.8804 -2876.8804 -2876.8804 -2876.8804 -1.6689826e-14 8.3938631e-15 -1.4771837e-13 1890 4 0.50085 4.79915 0.50085 4.79915 0.50085 4.79915 -0.073934486 -2906.601 -2906.601 -2906.601 -2906.601 9.2358317e-14 5.6113937e-13 6.6264892e-13 1900 4 0.5035 4.7965 0.5035 4.7965 0.5035 4.7965 -0.074469499 -2936.6462 -2936.6462 -2936.6462 -2936.6462 2.4845429e-14 -1.981974e-13 -1.0771784e-13 1910 4 0.50615 4.79385 0.50615 4.79385 0.50615 4.79385 -0.07500871 -2967.0195 -2967.0195 -2967.0195 -2967.0195 2.136144e-13 -3.6257333e-14 2.2312205e-14 1920 4 0.5088 4.7912 0.5088 4.7912 0.5088 4.7912 -0.075552155 -2997.7245 -2997.7245 -2997.7245 -2997.7245 -7.807198e-14 -5.2986302e-13 -4.3359498e-13 1930 4 0.51145 4.78855 0.51145 4.78855 0.51145 4.78855 -0.076099868 -3028.7648 -3028.7648 -3028.7648 -3028.7648 -2.2190154e-13 -1.6773892e-13 -2.1944295e-13 1940 4 0.5141 4.7859 0.5141 4.7859 0.5141 4.7859 -0.076651884 -3060.1441 -3060.1441 -3060.1441 -3060.1441 6.0858086e-14 2.4593927e-13 2.0521923e-13 1950 4 0.51675 4.78325 0.51675 4.78325 0.51675 4.78325 -0.077208239 -3091.8661 -3091.8661 -3091.8661 -3091.8661 -6.328254e-14 -2.8573687e-13 2.6211186e-14 1960 4 0.5194 4.7806 0.5194 4.7806 0.5194 4.7806 -0.077768967 -3123.9345 -3123.9345 -3123.9345 -3123.9345 -1.0508297e-13 -2.3874641e-13 -3.2160257e-13 1970 4 0.52205 4.77795 0.52205 4.77795 0.52205 4.77795 -0.078334106 -3156.3531 -3156.3531 -3156.3531 -3156.3531 -2.3085457e-13 -1.9133131e-13 -2.4083661e-13 1980 4 0.5247 4.7753 0.5247 4.7753 0.5247 4.7753 -0.07890369 -3189.1256 -3189.1256 -3189.1256 -3189.1256 -8.2364307e-14 -6.5559232e-14 -4.1703447e-13 1990 4 0.52735 4.77265 0.52735 4.77265 0.52735 4.77265 -0.079477757 -3222.2559 -3222.2559 -3222.2559 -3222.2559 -1.9593861e-13 8.0722079e-14 -2.6258178e-13 2000 4 0.53 4.77 0.53 4.77 0.53 4.77 -0.080056342 -3255.7479 -3255.7479 -3255.7479 -3255.7479 -2.5744318e-14 1.7269701e-14 1.7561684e-13 Loop time of 0.0257969 on 1 procs for 2000 steps with 4 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -0.0207625817158 -0.0799982791968 -0.0800563421268 Force two-norm initial, final = 0.13046 0.580857 Force max component initial, final = 0.13046 0.580857 Final line search alpha, max atom move = 0.000172159 9.99999e-05 Iterations, force evaluations = 2000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011145 | 0.011145 | 0.011145 | 0.0 | 43.20 Neigh | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.09 Comm | 0.002723 | 0.002723 | 0.002723 | 0.0 | 10.56 Output | 0.0033703 | 0.0033703 | 0.0033703 | 0.0 | 13.06 Modify | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.60 Other | | 0.008383 | | | 32.49 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 554 ave 554 max 554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554 Ave neighs/atom = 138.5 Neighbor list builds = 1 Dangerous builds = 0 Final pressure = -3255.74785703409 bar Cohesive energy = 0.0200140855317122 eV/atom Equilibrium lattice constant = 4.24000000000057 angstrom Total wall time: 0:00:00