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.

Installation of the Voro++ library

1. Download Voro++ at http://math.lbl.gov/voro++/download which gives instructions for using SVN to check-out the source: % svn checkout https://codeforge.lbl.gov/anonscm/voro/trunk

2. compile Voro++ % make

3. install Voro++ at the default location (/usr/local) % sudo make install

3b. ..or change the PREFIX variable in the config.mk file

to a location that is writable by the user i.e.
PREFIX=/home/maxuser/install/

4. In the LAMMPS src directory add the VORONOI package % make yes-voronoi

4b. if a different PREFIX than the default was used to install Voro++

update the paths in the src/VORONOI/Makefile.lammps file

5. Compile LAMMPS (you should know how that works)

Run tests

Run the includes test input file ./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.