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 ... 7 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) = 5.06 | 5.06 | 5.06 Mbytes PotEng 78.141335 2.8421709e-13 Loop time of 0.000570059 on 1 procs for 29 steps with 7 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 = 78.1413345683 3.8999914409e-12 2.84217094304e-13 Force two-norm initial, final = 45.6807 6.48696e-07 Force max component initial, final = 14.5074 3.13549e-07 Final line search alpha, max atom move = 1 3.13549e-07 Iterations, force evaluations = 29 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 9.58 Neigh | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 1.42 Comm | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 2.38 Output | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 76.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.032e-05 | | | 10.58 Nlocal: 7 ave 7 max 7 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36 Ave neighs/atom = 5.14286 Neighbor list builds = 2 Dangerous builds = 0 Total wall time: 0:00:00