Thank you so much for providing the help. However, LAMMPS gave me "Illegal

compute voronoi/atom command" when invoking the compute in the input script.

LC, please reply to the mailing list and not just me.

I'm attaching a newer version of the voronoi compute that fixes two

problems (I forgot an else which triggered the "illegal compute

message" and I made sure to initialize compute values for all atoms

(to 0.0 for out of group atoms).

Please recompile with those.

compute_voronoi_atom.h (1.77 KB)

compute_voronoi_atom.cpp (12.1 KB)