• Corpus ID: 10405383

Supercomputing for Molecular Dynamics Simulations: Handling Multi-Trillion Particles in Nanofluidics

@inproceedings{Heinecke2015SupercomputingFM,
  title={Supercomputing for Molecular Dynamics Simulations: Handling Multi-Trillion Particles in Nanofluidics},
  author={Alexander Heinecke and Wolfgang Eckhardt and Martin Thomas Horsch and Hans-Joachim Bungartz},
  year={2015}
}
This work presents modern implementations of relevant molecular dynamics algorithms using ls1 mardyn, a simulation program for engineering applications. The text focuses strictly on HPC-related aspects, covering implementation on HPC architectures, taking Intel Xeon and Intel Xeon Phi clusters as representatives of current platforms. The work describes distributed and shared-memory parallelization on these platforms, including load balancing, with a particular focus on the efficient… 
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