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 ... 5 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 -11.836614 -15.066433 Loop time of 0.001091 on 1 procs for 43 steps with 5 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 = -11.8366140611 -15.0664316817 -15.066433267 Force two-norm initial, final = 7.09703 0.00590375 Force max component initial, final = 3.83867 0.00274253 Final line search alpha, max atom move = 1 0.00274253 Iterations, force evaluations = 43 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 40.06 Neigh | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.46 Comm | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 4.04 Output | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 47.40 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.774e-05 | | | 8.04 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