LAMMPS (11 Aug 2017) Reading data file ... orthogonal box = (0 0 0) to (9.87345 9.87345 9.87345) 1 by 1 by 1 MPI processor grid reading atoms ... 63 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 = 9.91118 ghost atom cutoff = 9.91118 binsize = 4.95559, 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) = 5.234 | 5.234 | 5.234 Mbytes PotEng Press -611.49946 8.6497895 -850.95562 -5015.6865 Loop time of 2.15728 on 1 procs for 2000 steps with 63 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -611.499462032 -850.260091932 -850.955624937 Force two-norm initial, final = 11.6435 95.6778 Force max component initial, final = 3.28552 15.9407 Final line search alpha, max atom move = 7.64489e-05 0.00121865 Iterations, force evaluations = 2000 2003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4827 | 1.4827 | 1.4827 | 0.0 | 68.73 Neigh | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.03 Comm | 0.025533 | 0.025533 | 0.025533 | 0.0 | 1.18 Output | 0.51273 | 0.51273 | 0.51273 | 0.0 | 23.77 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1358 | | | 6.29 Nlocal: 63 ave 63 max 63 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1728 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16693 ave 16693 max 16693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16693 Ave neighs/atom = 264.968 Neighbor list builds = 1 Dangerous builds = 0 Total wall time: 0:00:02