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Supercomputing for Molecular Dynamics Simulations

By Alexander Heinecke, Wolfgang Eckhardt, Martin Horsch & Hans-Joachim Bungartz

Release : 2015-03-30

Genre : Computers, Books, Computers & Internet, Professional & Technical, Engineering, Science & Nature, Physics

Kind : ebook

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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 implementation of the compute kernels. The text also discusses the software-architecture of the resulting code.

Supercomputing for Molecular Dynamics Simulations

By Alexander Heinecke, Wolfgang Eckhardt, Martin Horsch & Hans-Joachim Bungartz

Release : 2015-03-30

Genre : Computers, Books, Computers & Internet, Professional & Technical, Engineering, Science & Nature, Physics

Kind : ebook

(0 ratings)
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 implementation of the compute kernels. The text also discusses the software-architecture of the resulting code.

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Supercomputing for Molecular Dynamics Simulations