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 = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, 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 -4.1299144 -4.6299993 Loop time of 0.000221014 on 1 procs for 7 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 = -4.12991436674 -4.62999517648 -4.62999931837 Force two-norm initial, final = 5.09083 0.00236017 Force max component initial, final = 2.94839 0.00135408 Final line search alpha, max atom move = 1 0.00135408 Iterations, force evaluations = 7 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 44.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.8147e-06 | 3.8147e-06 | 3.8147e-06 | 0.0 | 1.73 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 37.86 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.576e-05 | | | 16.18 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