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 ... 4 atoms WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) WARNING: KIM Model does not provide `particleEnergy'; energy per atom will be zero (../pair_kim.cpp:1058) WARNING: KIM Model does not provide `particleVirial'; virial per atom will be zero (../pair_kim.cpp:1068) 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 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 -9.6124502 -11.600391 Loop time of 0.00331306 on 1 procs for 28 steps with 4 atoms 120.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.61245017487 -11.6003889197 -11.6003911831 Force two-norm initial, final = 14.1492 0.0653253 Force max component initial, final = 6.99119 0.034997 Final line search alpha, max atom move = 0.03125 0.00109366 Iterations, force evaluations = 28 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027213 | 0.0027213 | 0.0027213 | 0.0 | 82.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 1.42 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 13.13 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001099 | | | 3.32 Nlocal: 4 ave 4 max 4 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12 Ave neighs/atom = 3 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00