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: 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.185 | 5.185 | 5.185 Mbytes PotEng -15.62297 -18.320537 Loop time of 0.00279903 on 1 procs for 30 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 = -15.6229699169 -18.3205247046 -18.3205371765 Force two-norm initial, final = 9.4346 0.00619675 Force max component initial, final = 3.60563 0.00286899 Final line search alpha, max atom move = 1 0.00286899 Iterations, force evaluations = 30 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022116 | 0.0022116 | 0.0022116 | 0.0 | 79.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 1.06 Output | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 17.13 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.844e-05 | | | 2.80 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: 42 ave 42 max 42 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42 Ave neighs/atom = 6 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00