LeanCP
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LeanCP is a quantum chemistry application. Many important problems in material science, chemistry, solid-state physics, and biophysics require a modeling approach based on fundamental [quantum mechanics|quantum mechanical]] principles. A particular approach that has proved to be relatively efficient and useful is Car-Parrinello ab initio molecular dynamics (CPAIMD). 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.
LeanCP is a quantum chemistry application aimed at parallelizing CPAIMD using the Charm++ parallel programming model. The computation is modeled using a large number of virtual processors, which are mapped flexibly to available processors with assistance from the Charm++ runtime system.
