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_503555646986_000-files/SiO.1994.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 19.741065 0.0046164996 Loop time of 0.000236988 on 1 procs for 17 steps with 3 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = quadratic factors are zero Energy initial, next-to-last, final = 19.7410646794 0.00461649955017 0.00461649955017 Force two-norm initial, final = 21.4518 0.115394 Force max component initial, final = 10.8268 0.0593593 Final line search alpha, max atom move = 1 0.0593593 Iterations, force evaluations = 17 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 5.94 Neigh | 2.861e-06 | 2.861e-06 | 2.861e-06 | 0.0 | 1.21 Comm | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 17.00 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 59.56 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.862e-05 | | | 16.30 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 = 1 Dangerous builds = 0 Total wall time: 0:00:00