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 -7.6278941 -13.193653 Loop time of 0.00244188 on 1 procs for 83 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 = -7.62789412696 -13.1936474001 -13.1936528229 Force two-norm initial, final = 15.34 1.31692 Force max component initial, final = 6.94402 0.737381 Final line search alpha, max atom move = 0.0169293 0.0124833 Iterations, force evaluations = 83 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 37.01 Neigh | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.99 Comm | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 5.46 Output | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 47.14 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002296 | | | 9.40 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 = 2 Dangerous builds = 0 Total wall time: 0:00:00