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 ... 3 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 -4.4956156 -4.8092818 Loop time of 0.000197172 on 1 procs for 6 steps with 3 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 = -4.49561563273 -4.80928116902 -4.80928177716 Force two-norm initial, final = 4.40919 0.0001285 Force max component initial, final = 2.9533 9.5479e-05 Final line search alpha, max atom move = 1 9.5479e-05 Iterations, force evaluations = 6 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 50.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.9073e-06 | 1.9073e-06 | 1.9073e-06 | 0.0 | 0.97 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 35.43 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.623e-05 | | | 13.30 Nlocal: 3 ave 3 max 3 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6 Ave neighs/atom = 2 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00