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 ... 3 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 -3.8743382 -7.8710618 Loop time of 0.00028491 on 1 procs for 9 steps with 3 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 = -3.87433817086 -7.87106028848 -7.87106176571 Force two-norm initial, final = 31.8547 0.00289588 Force max component initial, final = 16.7781 0.00174476 Final line search alpha, max atom move = 1 0.00174476 Iterations, force evaluations = 9 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 45.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.4373e-06 | 6.4373e-06 | 6.4373e-06 | 0.0 | 2.26 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 40.92 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.123e-05 | | | 10.96 Nlocal: 3 ave 3 max 3 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6 Ave neighs/atom = 2 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00