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 ... 4 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 -7.1597795 -11.238203 Loop time of 0.000643015 on 1 procs for 28 steps with 4 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 = -7.15977945305 -11.238200614 -11.2382027097 Force two-norm initial, final = 17.186 0.0032741 Force max component initial, final = 10.9046 0.00194628 Final line search alpha, max atom move = 1 0.00194628 Iterations, force evaluations = 28 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 43.97 Neigh | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.78 Comm | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 4.56 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 40.93 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.27e-05 | | | 9.75 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 = 1 Dangerous builds = 0 Total wall time: 0:00:00