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 ... 4 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 = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 18 18 18 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) = 5.142 | 5.142 | 5.142 Mbytes PotEng -5.1496927 -8.6918939 Loop time of 0.00102901 on 1 procs for 22 steps with 4 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 = -5.14969274881 -8.69189168361 -8.69189393873 Force two-norm initial, final = 12.7925 0.00317377 Force max component initial, final = 7.18896 0.00205529 Final line search alpha, max atom move = 1 0.00205529 Iterations, force evaluations = 22 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 58.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 1.23 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 35.15 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.484e-05 | | | 5.33 Nlocal: 4 ave 4 max 4 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12 Ave neighs/atom = 3 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00