LAMMPS (11 Aug 2017) Reading data file ... orthogonal box = (0 0 0) to (10.356 10.356 10.356) 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 = 5.59552 ghost atom cutoff = 5.59552 binsize = 2.79776, bins = 4 4 4 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) = 5.145 | 5.145 | 5.145 Mbytes PotEng Press -222.51038 -11.95036 -222.51038 0.14940597 Loop time of 0.000665903 on 1 procs for 1 steps with 63 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 = -222.510375676 -222.510375676 -222.51037573 Force two-norm initial, final = 0.0250122 0.00281961 Force max component initial, final = 0.0248524 0.000459171 Final line search alpha, max atom move = 0.00402376 1.84759e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 80.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000124 | | | 18.62 Nlocal: 63 ave 63 max 63 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 550 ave 550 max 550 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: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2108 Ave neighs/atom = 33.4603 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00