LAMMPS (8 Feb 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Reading data file ... orthogonal box = (-25 -25 -25) to (25 25 25) 1 by 1 by 1 MPI processor grid reading atoms ... 6 atoms Reading potential file ./SM_184524061456_000-files/Si.tersoff.modc with DATE: 2016-11-09 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/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 = 5.20569 ghost atom cutoff = 5.20569 binsize = 2.60285, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/mod/c, perpetual attributes: full, newton on 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) = 5.093 | 5.093 | 5.093 Mbytes PotEng -16.333698 -18.816983 Loop time of 0.000928164 on 1 procs for 19 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.3336975317 -18.8169792887 -18.8169829658 Force two-norm initial, final = 7.2491 0.00800448 Force max component initial, final = 4.36298 0.00414618 Final line search alpha, max atom move = 1 0.00414618 Iterations, force evaluations = 19 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 60.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 1.75 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 31.60 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.08e-05 | | | 6.55 Nlocal: 6 ave 6 max 6 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: 30 ave 30 max 30 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30 Ave neighs/atom = 5 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00