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_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 7.8922272 -14.214599 Loop time of 0.00089407 on 1 procs for 20 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 = 7.89222721206 -14.214589727 -14.2145990886 Force two-norm initial, final = 96.0766 0.00723613 Force max component initial, final = 61.0452 0.00443745 Final line search alpha, max atom move = 1 0.00443745 Iterations, force evaluations = 20 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 63.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 1.97 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 26.80 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.485e-05 | | | 7.25 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 = 0 Dangerous builds = 0 Total wall time: 0:00:00