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 -18.878406 -21.786286 Loop time of 0.00338197 on 1 procs for 36 steps with 7 atoms 118.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18.878406371 -21.7862756874 -21.7862860722 Force two-norm initial, final = 14.6403 0.0227196 Force max component initial, final = 6.93124 0.0108419 Final line search alpha, max atom move = 1 0.0108419 Iterations, force evaluations = 36 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024786 | 0.0024786 | 0.0024786 | 0.0 | 73.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.45 Output | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 23.76 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.44e-05 | | | 2.50 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: 42 ave 42 max 42 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42 Ave neighs/atom = 6 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00