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 -4.4308164 -6.775851 Loop time of 0.000237942 on 1 procs for 11 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 = -4.43081638291 -6.77585074052 -6.7758509716 Force two-norm initial, final = 1.94198 0.000633257 Force max component initial, final = 1.35022 0.000333899 Final line search alpha, max atom move = 1 0.000333899 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 40.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 6.81 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 38.98 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.362e-05 | | | 14.13 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