PAIRGEN

Pairgen is a lightweight tool for autogenerating gpu-accelerated pair styles for LAMMPS. The input to Pairgen is a yml file containing a data/access pattern and a function body that describes the mechanical model of the pair style. Pairgen uses string templating to produce two customized gpu-accelerated implementations of the pair style. We currently support thread-per-atom and block-per-atom decompositions[1].

There are examples in the tests/ directory.

[1] General-purpose molecular dynamics simulations on GPU-based clusters Christian Trott, Lars Winterfeld, Paul Crozier http://arxiv.org/abs/1009.4330