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 = 4.96 ghost atom cutoff = 4.96 binsize = 2.48, bins = 2 1 404 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) = 5.652 | 5.652 | 5.652 Mbytes Step Atoms Lx PotEng Press Pxx Pyy Pxy 0 2 2.5 -14.683472 595.82833 893.74249 893.74249 3.9435848e-13 100 2 2.525 -14.729254 308.58861 462.88291 462.88291 -7.6447789e-11 200 2 2.55 -14.747442 50.023882 75.035823 75.035823 -1.4875939e-10 222 2 2.5551607 -14.747974 -1.3432551e-09 -2.2910785e-09 -1.7386868e-09 -1.6421923e-10 Loop time of 0.00206184 on 1 procs for 222 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 = -14.6834719901 -14.7479741379 -14.7479741379 Force two-norm initial, final = 4.27 9.83883e-12 Force max component initial, final = 3.01934 6.9571e-12 Final line search alpha, max atom move = 1 6.9571e-12 Iterations, force evaluations = 222 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0016079 | 0.0016079 | 0.0016079 | 0.0 | 77.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 4.60 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 1.26 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.69 Other | | 0.0003188 | | | 15.46 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 98 ave 98 max 98 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48 Ave neighs/atom = 24 Neighbor list builds = 0 Dangerous builds = 0 Final surface pressure = -2.29107845553109e-06 bar*angstrom Cohesive energy = 7.37398706893956 eV/atom Equilibrium lattice constant = 2.55516073731891 angstrom Total wall time: 0:00:00