LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 2.5 2.16506 1000 Created triclinic box = (0 0 0) to (2.5 2.16506 1000) with tilt (-1.25 0 0) 1 by 1 by 1 MPI processor grid Created 2 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 = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 2 1 378 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.644 | 5.644 | 5.644 Mbytes Step Atoms Lx PotEng Press Pxx Pyy Pxy 0 2 2.5 -14.747736 138.29413 207.44119 207.44119 1.9717924e-13 52 2 2.5126486 -14.751256 -1.6707412e-09 -2.5601981e-09 -2.4520253e-09 -7.4826301e-13 Loop time of 0.000740051 on 1 procs for 52 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14.7477362301 -14.7512562796 -14.7512562796 Force two-norm initial, final = 0.991084 1.20339e-11 Force max component initial, final = 0.700802 8.50927e-12 Final line search alpha, max atom move = 1 8.50927e-12 Iterations, force evaluations = 52 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 53.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 12.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 2.67 Other | | 0.000237 | | | 32.02 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 142 ave 142 max 142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72 Ave neighs/atom = 36 Neighbor list builds = 0 Dangerous builds = 0 Final surface pressure = -2.56019813825528e-06 bar*angstrom Cohesive energy = 7.37562813980415 eV/atom Equilibrium lattice constant = 2.51264861851804 angstrom Total wall time: 0:00:00