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 -8.3415488 -11.164348 Loop time of 0.00121593 on 1 procs for 25 steps with 5 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 = -8.34154876745 -11.1643462173 -11.164347895 Force two-norm initial, final = 10.5444 0.0050384 Force max component initial, final = 4.46169 0.00299523 Final line search alpha, max atom move = 1 0.00299523 Iterations, force evaluations = 25 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 58.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 1.12 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 35.61 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.984e-05 | | | 4.92 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