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 calculation is done by the Voro++ lib which receives all the
atoms a proc owns plus its ghost atoms (which are withing the
force cutoff). So unless your force cutoff is very short, or
your system is very dilute, this will be fine to capture
all the nearest neighbors needed to calclulate the Voronoi
cell of each atom.