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 ... 4 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) = 5.049 | 5.049 | 5.049 Mbytes PotEng 20.151485 2.025935e-12 Loop time of 0.000961065 on 1 procs for 76 steps with 4 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 = 20.151484569 2.94075874763e-12 2.02593497534e-12 Force two-norm initial, final = 13.3678 8.3006e-07 Force max component initial, final = 5.59738 4.02146e-07 Final line search alpha, max atom move = 1 4.02146e-07 Iterations, force evaluations = 76 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 6.43 Neigh | 7.391e-06 | 7.391e-06 | 7.391e-06 | 0.0 | 0.77 Comm | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 4.49 Output | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 78.27 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.656e-05 | | | 10.05 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 = 3 Dangerous builds = 0 Total wall time: 0:00:00