A Portable Petascale Framework for Efficient Particle Methods with Custom Interactions
Andreas Schäfer A, Thomas C. Heller, Dietmar Fey · 2014
We report our advances in extending the computer simulation library LibGeoDecomp for particle-based models. This class of models ranges from N-body codes for astrophysics to molecular dynamics (MD) simulations for drug design. Current software packages primarily aim at offering solutions for specific sciences, e.g. GROMACS for MD. Conversely, our approach caters for users who need to implement new models and methods, which are not yet covered by existing packages.