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 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 = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.242 | 5.242 | 5.242 Mbytes PotEng -10.163934 -13.229707 Loop time of 0.00102615 on 1 procs for 20 steps with 6 atoms 974.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1639339885 -13.2296993513 -13.2297070535 Force two-norm initial, final = 14.9892 0.0203038 Force max component initial, final = 5.88929 0.0123502 Final line search alpha, max atom move = 0.0625 0.000771889 Iterations, force evaluations = 20 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 62.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 2.67 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 27.74 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.105e-05 | | | 6.92 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 = 0 Dangerous builds = 0 Total wall time: 0:00:00