Scalable Parallelization of Ab Initio Molecular Dynamics

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.

@TechReport{CpaimdTR03,
  author = 		 {Ramkumar Vadali and  L. V. Kale and Glenn Martyna and Mark Tuckerman},
  title = 		 {Scalable Parallelization of Ab Initio Molecular Dynamics},
  institution =  {UIUC, Dept. of Computer Science},
  year = 		 {2003},
}