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 ... 5 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 = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, 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 -18.655643 -20.132609 Loop time of 0.000809908 on 1 procs for 11 steps with 5 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 = -18.6556427387 -20.1325899247 -20.1326087597 Force two-norm initial, final = 7.03816 0.0209182 Force max component initial, final = 2.81978 0.00950215 Final line search alpha, max atom move = 1 0.00950215 Iterations, force evaluations = 11 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 69.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.53e-06 | 4.53e-06 | 4.53e-06 | 0.0 | 0.56 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 23.93 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.554e-05 | | | 5.62 Nlocal: 5 ave 5 max 5 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: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20 Ave neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00