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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, 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 -0.37027735 -746.37284 -746.37284 -746.37284 -746.37284 9.334327e-15 -4.083768e-14 -3.5003726e-15 10 4 0.00265 5.29735 0.00265 5.29735 0.00265 5.29735 -0.37047438 -668.34519 -668.34519 -668.34519 -668.34519 -4.0960439e-14 7.7239685e-14 8.6016922e-14 20 4 0.0053 5.2947 0.0053 5.2947 0.0053 5.2947 -0.37064909 -588.54319 -588.54319 -588.54319 -588.54319 -6.4560084e-14 9.5079397e-14 1.3264163e-13 30 4 0.00795 5.29205 0.00795 5.29205 0.00795 5.29205 -0.37080107 -506.93631 -506.93631 -506.93631 -506.93631 2.3547106e-15 4.7094212e-15 4.2973469e-14 40 4 0.0106 5.2894 0.0106 5.2894 0.0106 5.2894 -0.37092989 -423.49348 -423.49348 -423.49348 -423.49348 -9.447241e-15 6.3768877e-14 6.3768877e-14 50 4 0.01325 5.28675 0.01325 5.28675 0.01325 5.28675 -0.37103515 -338.18317 -338.18317 -338.18317 -338.18317 -1.1844692e-14 -4.61943e-14 -5.1524411e-14 60 4 0.0159 5.2841 0.0159 5.2841 0.0159 5.2841 -0.37111642 -250.97335 -250.97335 -250.97335 -250.97335 4.9185174e-13 4.9185174e-13 4.7937724e-13 70 4 0.01855 5.28145 0.01855 5.28145 0.01855 5.28145 -0.37117326 -161.83147 -161.83147 -161.83147 -161.83147 4.4209865e-13 4.4686521e-13 4.1409509e-13 80 4 0.0212 5.2788 0.0212 5.2788 0.0212 5.2788 -0.37120524 -70.724479 -70.724479 -70.724479 -70.724479 4.3028926e-14 8.2472108e-14 8.6655476e-14 90 4 0.023218196 5.2767818 0.023218196 5.2767818 0.023218196 5.2767818 -0.37121264 5.8935858e-12 5.8414726e-12 5.9846342e-12 5.8546506e-12 5.0915214e-13 4.8998406e-13 4.8459304e-13 91 4 0.023218196 5.2767818 0.023218196 5.2767818 0.023218196 5.2767818 -0.37121264 5.8935858e-12 5.8414726e-12 5.9846342e-12 5.8546506e-12 5.0915214e-13 4.8998406e-13 4.8459304e-13 Loop time of 0.00169611 on 1 procs for 91 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = quadratic factors are zero Energy initial, next-to-last, final = -0.370277349448 -0.371212641066 -0.371212641066 Force two-norm initial, final = 0.208063 1.61426e-15 Force max component initial, final = 0.208063 1.61426e-15 Final line search alpha, max atom move = 1 1.61426e-15 Iterations, force evaluations = 91 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001035 | 0.001035 | 0.001035 | 0.0 | 61.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 6.18 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 10.08 Modify | 7.391e-06 | 7.391e-06 | 7.391e-06 | 0.0 | 0.44 Other | | 0.0003779 | | | 22.28 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 530 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530 Ave neighs/atom = 132.5 Neighbor list builds = 0 Dangerous builds = 0 Final pressure = 5.89358580465626e-12 bar Cohesive energy = 0.0928031602664142 eV/atom Equilibrium lattice constant = 5.25356360811789 angstrom Total wall time: 0:00:00