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 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 = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 5.218 | 5.218 | 5.218 Mbytes PotEng -17.833906 -20.548007 Loop time of 0.002877 on 1 procs for 52 steps with 7 atoms 347.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8339063146 -20.5480027639 -20.54800672 Force two-norm initial, final = 11.9717 0.0997569 Force max component initial, final = 4.79813 0.0463459 Final line search alpha, max atom move = 0.921173 0.0426926 Iterations, force evaluations = 52 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017867 | 0.0017867 | 0.0017867 | 0.0 | 62.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 3.06 Output | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 29.74 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001466 | | | 5.10 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: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40 Ave neighs/atom = 5.71429 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00