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Supercomputing for Molecular Dynamics Simulations

Supercomputing for Molecular Dynamics Simulations PDF Author: Alexander Heinecke
Publisher: Springer
ISBN: 3319171488
Category : Computers
Languages : en
Pages : 83

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Book Description
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.