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 ... 7 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 = 4.96 ghost atom cutoff = 4.96 binsize = 2.48, bins = 21 21 21 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) = 5.163 | 5.163 | 5.163 Mbytes PotEng -17.053779 -19.820556 Loop time of 0.00466204 on 1 procs for 49 steps with 7 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.0537785143 -19.8205411746 -19.8205556072 Force two-norm initial, final = 11.5536 0.0146039 Force max component initial, final = 4.73313 0.007721 Final line search alpha, max atom move = 1 0.007721 Iterations, force evaluations = 49 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0033705 | 0.0033705 | 0.0033705 | 0.0 | 72.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.65 Output | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 24.51 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001185 | | | 2.54 Nlocal: 7 ave 7 max 7 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: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40 Ave neighs/atom = 5.71429 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00