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_720598599889_000-files/SiC.gw.zbl 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/zbl, 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 21.436767 -12.759428 Loop time of 0.0202582 on 1 procs for 108 steps with 6 atoms 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 21.4367666606 -12.7594268041 -12.7594281407 Force two-norm initial, final = 104.801 0.854582 Force max component initial, final = 49.5857 0.590342 Final line search alpha, max atom move = 0.691618 0.408291 Iterations, force evaluations = 108 245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017256 | 0.017256 | 0.017256 | 0.0 | 85.18 Neigh | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.18 Comm | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.67 Output | 0.0024562 | 0.0024562 | 0.0024562 | 0.0 | 12.12 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003726 | | | 1.84 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: 22 ave 22 max 22 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22 Ave neighs/atom = 3.66667 Neighbor list builds = 3 Dangerous builds = 0 Total wall time: 0:00:00