OpenAtom is a massively parallel quantum chemistry application written in Charm++ for simulations on supercomputers.
Many important problems in material science, chemistry, solid-state physics, and biophysics require a modeling approach based on fundamental quantum mechanical principles.
A particular approach that has proved to be relatively efficient and useful is Car-Parrinello ab initio molecular dynamics (CPAIMD).
CPAIMD computations involve many interdependent phases with high communication overhead including multiple concurrent sparse 3D fast Fourier transforms (3D-FFTs), non-square matrix multiplies and few concurrent dense 3D-FFTs.
Interleaving is enhanced through both architecturally independent methods and network topology aware mapping techniques.