The VORONOI package adds a compute voronoi/atom command which calculates a Voronoi tesselation of the system.

It uses the Voro++ library, available at http://math.lbl.gov/voro++ to compute the tesselation locally on each processor. Voro++ was developed by Chris H. Rycroft while at UC Berkeley / Lawrence Berkeley Laboratory.

That library can be downloaded and built in lib/voronoi or elsewhere on your system, which must be done before bulding LAMMPS with this package. Details of the download, build, and install process for Voro++ are given in the lib/voronoi/README file, and scripts are provided to help automate the process. Also see the LAMMPS manual for general information on building LAMMPS with external libraries. The settings in the Makefile.lammps file in lib/voronoi must be correct for LAMMPS to build correctly with this package installed.

Once you have successfully built LAMMPS with this package and Voro++, you can test it using an input file from the examples dir:

./lmp_serial < lammps/examples/voronoi/in.voronoi | grep '^TEST_'

The output should conclude with 'TEST_DONE' and every line should report an error of 0%.

Credits and license

This compute was written by Daniel Schwen (daniel@schwen.de) and is licensed under the GPLv2 license.

Please contribute changes back to the community.