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 ... 6 atoms Reading potential file ./SM_422553794879_000-files/SiO.1997.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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 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) = 5.059 | 5.059 | 5.059 Mbytes PotEng 11.274919 2.6716407e-12 Loop time of 0.00133801 on 1 procs for 78 steps with 6 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 = 11.2749185936 3.92041954456e-12 2.67164068646e-12 Force two-norm initial, final = 7.36062 9.65452e-07 Force max component initial, final = 2.8746 5.41279e-07 Final line search alpha, max atom move = 1 5.41279e-07 Iterations, force evaluations = 78 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 6.06 Neigh | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.53 Comm | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 3.40 Output | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 81.58 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001128 | | | 8.43 Nlocal: 6 ave 6 max 6 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24 Ave neighs/atom = 4 Neighbor list builds = 2 Dangerous builds = 0 Total wall time: 0:00:00