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 = 11.23 ghost atom cutoff = 11.23 binsize = 5.615, bins = 1 1 1 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) = 5.427 | 5.427 | 5.427 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 -0.32041402 -526.24657 -526.24657 -526.24657 -526.24657 -9.9177224e-15 -9.8010433e-14 -5.6005962e-14 10 4 0.00265 5.29735 0.00265 5.29735 0.00265 5.29735 -0.32054986 -448.93861 -448.93861 -448.93861 -448.93861 4.6619428e-14 -4.1391872e-14 -9.040554e-14 20 4 0.0053 5.2947 0.0053 5.2947 0.0053 5.2947 -0.32066366 -369.61012 -369.61012 -369.61012 -369.61012 -2.7885383e-15 1.5403518e-14 7.2189912e-14 30 4 0.00795 5.29205 0.00795 5.29205 0.00795 5.29205 -0.32075494 -288.21861 -288.21861 -288.21861 -288.21861 -5.5022677e-14 -5.0350336e-14 -1.7365991e-14 40 4 0.0106 5.2894 0.0106 5.2894 0.0106 5.2894 -0.32082322 -204.72074 -204.72074 -204.72074 -204.72074 -5.4843759e-14 -9.1760018e-14 -8.177768e-14 50 4 0.01325 5.28675 0.01325 5.28675 0.01325 5.28675 -0.320868 -119.07231 -119.07231 -119.07231 -119.07231 3.5977096e-14 8.1946994e-14 6.7218628e-14 60 4 0.0159 5.2841 0.0159 5.2841 0.0159 5.2841 -0.32088878 -31.228201 -31.228201 -31.228201 -31.228201 3.2227127e-13 3.202183e-13 3.3027725e-13 68 4 0.016826187 5.2831738 0.016826187 5.2831738 0.016826187 5.2831738 -0.32089028 6.4732208e-12 6.6741385e-12 6.502879e-12 6.2426449e-12 -1.1628096e-13 -2.8921868e-14 8.6224378e-15 Loop time of 0.00300503 on 1 procs for 68 steps with 4 atoms 133.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = quadratic factors are zero Energy initial, next-to-last, final = -0.320414019635 -0.320890281211 -0.320890281211 Force two-norm initial, final = 0.146699 1.78167e-15 Force max component initial, final = 0.146699 1.78167e-15 Final line search alpha, max atom move = 1 1.78167e-15 Iterations, force evaluations = 68 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022936 | 0.0022936 | 0.0022936 | 0.0 | 76.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 4.71 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 3.72 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.27 Other | | 0.0004499 | | | 14.97 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 = 0 Dangerous builds = 0 Final pressure = 6.47322081778624e-12 bar Cohesive energy = 0.0802225703027083 eV/atom Equilibrium lattice constant = 5.26634762539106 angstrom Total wall time: 0:00:00