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 ... 7 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 -6.7587284 -16.392188 Loop time of 0.00702691 on 1 procs for 217 steps with 7 atoms 142.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6.75872842962 -16.3921730695 -16.3921880483 Force two-norm initial, final = 22.3873 0.596419 Force max component initial, final = 11.6207 0.346392 Final line search alpha, max atom move = 0.0354792 0.0122897 Iterations, force evaluations = 217 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026252 | 0.0026252 | 0.0026252 | 0.0 | 37.36 Neigh | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.33 Comm | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 4.97 Output | 0.0034261 | 0.0034261 | 0.0034261 | 0.0 | 48.76 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006037 | | | 8.59 Nlocal: 7 ave 7 max 7 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 = 3.14286 Neighbor list builds = 3 Dangerous builds = 0 Total wall time: 0:00:00