LAMMPS (8 Feb 2019) 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_606253546840_000-files/SiC.gw with DATE: 2016-05-06 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 = 4.5 ghost atom cutoff = 4.5 binsize = 2.25, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair gw, 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) = 5.117 | 5.117 | 5.117 Mbytes PotEng -6.6884916 -12.984266 Loop time of 0.00241804 on 1 procs for 93 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6.68849160065 -12.9842625729 -12.9842659907 Force two-norm initial, final = 28.3679 1.22674 Force max component initial, final = 12.5258 0.620001 Final line search alpha, max atom move = 0.151024 0.0936352 Iterations, force evaluations = 93 209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 32.08 Neigh | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.34 Comm | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 5.11 Output | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 53.52 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002165 | | | 8.95 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: 28 ave 28 max 28 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28 Ave neighs/atom = 4.66667 Neighbor list builds = 1 Dangerous builds = 0 Total wall time: 0:00:00