LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.27815 5.27815 5.27815 Created orthogonal box = (0 0 0) to (52.7815 52.7815 52.7815) 1 by 1 by 1 MPI processor grid Created 8000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.384 | 7.384 | 7.384 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -17212.278 0 -16909.175 2200.4765 147043.38 * Error: at line 626 in EAM_Implementation.hpp Message: Particle has density value outside of embedding function interpolation domain KIM_STATUS_MSG: unsuccessful completion * Error: at line 193 in ../pair_kim.cpp Message: PairKIM::pkim->model_compute() error KIM_STATUS_MSG: unsuccessful completion ERROR: Internal KIM error (../pair_kim.cpp:193) Last command: run 1000