LAMMPS (11 Aug 2017) Reading data file ... orthogonal box = (0 0 0) to (10.864 10.864 10.864) 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 = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 5 5 5 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 1 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.134 | 5.134 | 5.134 Mbytes PotEng Press -287.56919 -902.96669 -287.97361 0.35680826 Loop time of 0.387665 on 1 procs for 483 steps with 63 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -287.569191034 -287.973610181 -287.973610209 Force two-norm initial, final = 2.96144 0.00411194 Force max component initial, final = 2.16796 0.000860727 Final line search alpha, max atom move = 0.00532633 4.58452e-06 Iterations, force evaluations = 483 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25513 | 0.25513 | 0.25513 | 0.0 | 65.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.19 Output | 0.1211 | 0.1211 | 0.1211 | 0.0 | 31.24 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0107 | | | 2.76 Nlocal: 63 ave 63 max 63 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 356 ave 356 max 356 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: 1736 ave 1736 max 1736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1736 Ave neighs/atom = 27.5556 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00