LAMMPS (31 Mar 2017) Reading data file ... orthogonal box = (-25 -25 -25) to (25 25 25) 1 by 1 by 1 MPI processor grid reading atoms ... 5 atoms WARNING: Resetting reneighboring criteria 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 = 20 20 20 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 Per MPI rank memory allocation (min/avg/max) = 5.179 | 5.179 | 5.179 Mbytes PotEng -7.0338269 -10.951881 Loop time of 0.0026021 on 1 procs for 42 steps with 5 atoms 153.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7.03382693031 -10.9518717365 -10.9518805576 Force two-norm initial, final = 13.2327 0.011416 Force max component initial, final = 7.40531 0.0057531 Final line search alpha, max atom move = 0.03125 0.000179784 Iterations, force evaluations = 42 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0016711 | 0.0016711 | 0.0016711 | 0.0 | 64.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 1.15 Output | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 30.34 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001116 | | | 4.29 Nlocal: 5 ave 5 max 5 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 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: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20 Ave neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00