Voronoi calculation for a particular group

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1

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I'm attaching a newer version of the voronoi compute that fixes two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

2

Hi, Daniel,

Thank you so much for the prompt reply. The code works perfectly. However I also want to calculate the surface area of each Voronoi tesselation…how do I write the compute command? It would be very much appreciated if a sample script is given…

LC Liu