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 ... 7 atoms Reading potential file ./SM_773333226968_000-files/Si.tersoff.mod with DATE: 2013-07-26 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 = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/mod, 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) = 5.086 | 5.086 | 5.086 Mbytes PotEng -16.410161 -22.302902 Loop time of 0.00147891 on 1 procs for 29 steps with 7 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 = -16.41016106 -22.302898719 -22.302901627 Force two-norm initial, final = 22.2841 0.0725368 Force max component initial, final = 9.28603 0.0325776 Final line search alpha, max atom move = 0.89946 0.0293022 Iterations, force evaluations = 29 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 64.66 Neigh | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.40 Comm | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 1.77 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 28.41 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.033e-05 | | | 4.76 Nlocal: 7 ave 7 max 7 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: 42 ave 42 max 42 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42 Ave neighs/atom = 6 Neighbor list builds = 1 Dangerous builds = 0 Total wall time: 0:00:00