In the compute voronoi/atom command, how are the neighbors defined ? I think they are defined by the atoms contained in a sphere of radius equal to the pair_style potential cutoff + neighbor skin, but I’m not sure because of the sentence « Any point in an atom’s Voronoi cell is closer to that atom than any other » (this appears in the compute description), which would be true only if the cutoff is the first neighbor distance (for a crystal). Thank you,


The voronoi construction is a purely mathematical tesellation of the space that in principle doesn’t need to know anything about interaction between atoms. What the manual state is the definition of the voronoi cell. Voro++ doesn’t need lammps at all to perform such construction.

There is an additional effect related to the fact that each processor only knows about its own and "ghost" atoms. See the first "IMPORTANT NOTE" on the compute doc page: http://lammps.sandia.gov/doc/compute_voronoi_atom.html .


18.06.2013, 00:28, "Carlos Campana" <[email protected]>:

In fact through the voronoi tessellation you can define a new neighbor
relationship. Two atoms are "voronoi neighbors" if their tessellation
cells share a face.