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 ... 5 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 -5.7083396 -10.867522 Loop time of 0.00176501 on 1 procs for 77 steps with 5 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 = -5.70833958969 -10.8675131941 -10.8675216506 Force two-norm initial, final = 21.1053 1.03631 Force max component initial, final = 11.185 0.524326 Final line search alpha, max atom move = 0.249352 0.130742 Iterations, force evaluations = 77 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 29.99 Neigh | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.91 Comm | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 5.57 Output | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 52.28 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001988 | | | 11.27 Nlocal: 5 ave 5 max 5 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: 14 ave 14 max 14 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14 Ave neighs/atom = 2.8 Neighbor list builds = 2 Dangerous builds = 0 Total wall time: 0:00:00