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 = 5.55547 ghost atom cutoff = 5.55547 binsize = 2.77773, bins = 19 19 19 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) = 5.149 | 5.149 | 5.149 Mbytes PotEng -13.090867 -14.445627 Loop time of 0.00369906 on 1 procs for 25 steps with 7 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.0908672963 -14.4456225104 -14.4456273376 Force two-norm initial, final = 5.56434 0.00483386 Force max component initial, final = 3.01694 0.00222862 Final line search alpha, max atom move = 1 0.00222862 Iterations, force evaluations = 25 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030055 | 0.0030055 | 0.0030055 | 0.0 | 81.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.30 Output | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 16.45 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.415e-05 | | | 2.00 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