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 ... 3 atoms WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) 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 = 5.20569 ghost atom cutoff = 5.20569 binsize = 2.60285, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.20569 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) = 5.217 | 5.217 | 5.217 Mbytes PotEng -5.433479 -6.7758509 Loop time of 0.000202894 on 1 procs for 10 steps with 3 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 = -5.43347904694 -6.77584858925 -6.77585091381 Force two-norm initial, final = 4.84544 0.00186734 Force max component initial, final = 3.72544 0.00120284 Final line search alpha, max atom move = 1 0.00120284 Iterations, force evaluations = 10 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 39.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 4.58 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 40.89 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.052e-05 | | | 15.04 Nlocal: 3 ave 3 max 3 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6 Ave neighs/atom = 2 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00