Research Resource Discovery

OpenAtom - Ab Initio Molecular Dynamics

Affiliation: UIUC

Provider: Computer Science (CS)

Type: Research Computing

Description: 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 proven 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. We are parallelizing CPAIMD using Charm++. 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.

Keywords: Parallel

Quality Level: production