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Scalable Parallelization of Ab Initio Molecular Dynamics
PPL Technical Report 2003
Publication Type: Paper
Repository URL: cpaimd-sc2004
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 {\em 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 present a scalable parallelization of CPAIMD using. The computation is modeled using a large number of virtual processors, which are mapped flexibly to available processors with assistance from the runtime system. We present results for a benchmark with 32 water molecules (128 states) scaling to more than 1000 processors, setting a precedent for this problem.
Ramkumar Vadali and L. V. Kale and Glenn Martyna and Mark Tuckerman, "Scalable Parallelization of Ab Initio Molecular Dynamics", UIUC, Dept. of Computer Science, 2003.
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