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_887826436433_000-files/SiO.1990.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 = 12 ghost atom cutoff = 12 binsize = 6, bins = 9 9 9 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) = 5.043 | 5.043 | 5.043 Mbytes PotEng 54.270109 2.6201263e-12 Loop time of 0.00141907 on 1 procs for 111 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 = 54.2701090665 3.60600438398e-12 2.62012633812e-12 Force two-norm initial, final = 30.6931 8.79329e-07 Force max component initial, final = 15.7333 3.56082e-07 Final line search alpha, max atom move = 1 3.56082e-07 Iterations, force evaluations = 111 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 6.03 Neigh | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.49 Comm | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 5.59 Output | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 79.57 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000118 | | | 8.32 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 = 4 Dangerous builds = 0 Total wall time: 0:00:00