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 -17.340027 -22.541826 Loop time of 0.00161314 on 1 procs for 32 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 = -17.3400272491 -22.541815389 -22.5418260721 Force two-norm initial, final = 14.0095 0.0131576 Force max component initial, final = 6.96356 0.00649293 Final line search alpha, max atom move = 1 0.00649293 Iterations, force evaluations = 32 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001013 | 0.001013 | 0.001013 | 0.0 | 62.80 Neigh | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.37 Comm | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 1.86 Output | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 29.77 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.392e-05 | | | 5.20 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