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 = 5.59552 ghost atom cutoff = 5.59552 binsize = 2.79776, 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 -6.0087545 -8.9677816 Loop time of 0.00155306 on 1 procs for 28 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 = -6.00875450519 -8.96778033258 -8.96778163554 Force two-norm initial, final = 8.72405 0.08666 Force max component initial, final = 4.40586 0.0478694 Final line search alpha, max atom move = 0.256981 0.0123015 Iterations, force evaluations = 28 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 61.05 Neigh | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.45 Comm | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.83 Output | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 33.93 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.817e-05 | | | 3.75 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 = 1 Dangerous builds = 0 Total wall time: 0:00:00