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 ... 3 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) = 5.116 | 5.116 | 5.116 Mbytes PotEng -3.0844275 -5.6508421 Loop time of 0.00131488 on 1 procs for 84 steps with 3 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 = -3.08442746697 -5.65083772298 -5.65084205633 Force two-norm initial, final = 8.62963 0.0339948 Force max component initial, final = 6.40313 0.0258913 Final line search alpha, max atom move = 0.0078125 0.000202276 Iterations, force evaluations = 84 187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 19.29 Neigh | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.53 Comm | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 8.16 Output | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 58.91 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001724 | | | 13.11 Nlocal: 3 ave 3 max 3 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6 Ave neighs/atom = 2 Neighbor list builds = 1 Dangerous builds = 0 Total wall time: 0:00:00