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 = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, 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) = 5.155 | 5.155 | 5.155 Mbytes PotEng -19.45753 -20.452475 Loop time of 0.00243211 on 1 procs for 23 steps with 7 atoms 164.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.4575296231 -20.4524674181 -20.4524751086 Force two-norm initial, final = 4.86923 0.0165949 Force max component initial, final = 1.86442 0.00753225 Final line search alpha, max atom move = 0.015625 0.000117691 Iterations, force evaluations = 23 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018015 | 0.0018015 | 0.0018015 | 0.0 | 74.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.82 Output | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 22.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.463e-05 | | | 3.07 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