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 -18.453562 -21.423524 Loop time of 0.00138998 on 1 procs for 31 steps with 7 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 = -18.4535617698 -21.4235122642 -21.4235238254 Force two-norm initial, final = 12.6793 0.0212867 Force max component initial, final = 5.42224 0.0102637 Final line search alpha, max atom move = 1 0.0102637 Iterations, force evaluations = 31 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 56.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 2.78 Output | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 35.45 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.534e-05 | | | 5.42 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