LAMMPS (24 Oct 2018) 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: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:1046) WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:1051) WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting 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 = 5.12138 ghost atom cutoff = 5.12138 binsize = 2.56069, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.12138 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.218 | 5.218 | 5.218 Mbytes PotEng -1.4681357 -12.434313 Loop time of 0.000687838 on 1 procs for 37 steps with 5 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1.46813570372 -12.4343013651 -12.4343125298 Force two-norm initial, final = 30.702 0.0199018 Force max component initial, final = 13.3553 0.0114083 Final line search alpha, max atom move = 1 0.0114083 Iterations, force evaluations = 37 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 28.49 Neigh | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 1.32 Comm | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 1.32 Output | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 63.78 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.505e-05 | | | 5.10 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