LAMMPS (12 Dec 2018) 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 ... 3 atoms Reading potential file ./SM_196548226654_000-files/SiC.vashishta with DATE: 2015-10-14 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 = 9.35 ghost atom cutoff = 9.35 binsize = 4.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair vashishta, 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) = 5.048 | 5.048 | 5.048 Mbytes PotEng 10.542291 2.1147528e-12 Loop time of 0.000838995 on 1 procs for 76 steps with 3 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = 10.5422907385 3.06998870769e-12 2.11475281731e-12 Force two-norm initial, final = 8.57973 8.48117e-07 Force max component initial, final = 4.57881 4.33281e-07 Final line search alpha, max atom move = 1 4.33281e-07 Iterations, force evaluations = 76 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 6.91 Neigh | 2.861e-06 | 2.861e-06 | 2.861e-06 | 0.0 | 0.34 Comm | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 4.63 Output | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 75.99 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001018 | | | 12.13 Nlocal: 3 ave 3 max 3 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6 Ave neighs/atom = 2 Neighbor list builds = 2 Dangerous builds = 0 Total wall time: 0:00:00