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 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 -4.4986138 -7.4746509 Loop time of 0.000874043 on 1 procs for 23 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 = -4.49861382234 -7.47464768897 -7.47465089348 Force two-norm initial, final = 14.8914 0.00179587 Force max component initial, final = 9.23125 0.000944904 Final line search alpha, max atom move = 1 0.000944904 Iterations, force evaluations = 23 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 50.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 1.34 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 42.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.722e-05 | | | 6.55 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