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 ... 7 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 -9.6693323 -16.262265 Loop time of 0.0185499 on 1 procs for 149 steps with 7 atoms 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.6693322823 -16.2622527889 -16.2622654427 Force two-norm initial, final = 23.9509 0.384712 Force max component initial, final = 9.73759 0.177216 Final line search alpha, max atom move = 0.0352203 0.00624161 Iterations, force evaluations = 149 407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0055721 | 0.0055721 | 0.0055721 | 0.0 | 30.04 Neigh | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.13 Comm | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 1.57 Output | 0.01215 | 0.01215 | 0.01215 | 0.0 | 65.50 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005128 | | | 2.76 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: 28 ave 28 max 28 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28 Ave neighs/atom = 4 Neighbor list builds = 2 Dangerous builds = 0 Total wall time: 0:00:00