Hello LAMMPS users,
Alexander Stukowski alerted me to a problem with the voronoi/atom compute whereas for the case of the polydisperse tessellation incorrect voronoi volumes are computed near periodic boundaries.
The cause of the issue was an incorrect use of the ghost atom communication which is needed to transmit the per atom radius for the polydisperse tessellation onto the neighboring cells’ ghost atoms. I used pack_comm and unpack_comm, where pack_forward_comm and unpack_forward_comm are needed. The attached files correct this issue.
compute_voronoi_atom.cpp (17 KB)
compute_voronoi_atom.h (2.1 KB)