Interleaving is enhanced through both architecturally independent methods and network topology aware mapping techniques. Using Charm++ and its concept of processor virtualization, the phases are discretized into multiple virtual processors which are, in turn, mapped flexibly onto physical processors, thereby allowing significant interleaving of work. Parallelization of this approach beyond a few hundred processors is challenging, due to the complex dependencies among various subcomputations, which lead to complex communication optimization and load balancing problems. 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. It is widely used to study systems consisting of hundreds to thousands of atoms. A particular approach that has proved to be relatively efficient and useful is Car-Parrinello ab initio molecular dynamics (CPAIMD). Many important problems in material science, chemistry, solid-state physics, and biophysics require a modeling approach based on fundamental quantum mechanical principles. Its developmental version was called LeanCP. OpenAtom is a massively parallel quantum chemistry application written in Charm++ for simulations on supercomputers.

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