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 -8.9409211 -12.685956 Loop time of 0.0066781 on 1 procs for 39 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 = -8.94092109934 -12.6859487967 -12.6859562822 Force two-norm initial, final = 12.8533 2.223 Force max component initial, final = 8.19047 1.10243 Final line search alpha, max atom move = 0.0226701 0.0249923 Iterations, force evaluations = 39 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 13.44 Neigh | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.27 Comm | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.95 Output | 0.0055342 | 0.0055342 | 0.0055342 | 0.0 | 82.87 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000165 | | | 2.47 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: 30 ave 30 max 30 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30 Ave neighs/atom = 5 Neighbor list builds = 1 Dangerous builds = 0 Total wall time: 0:00:00