Title: Supercomputing for Molecular Dynamics Simulations : Handling Multi-Trillion Particles in Nanofluidics
Publisher: Springer
Publication Date: 2015
Language: English
ISBN 10: 331917147X
ISBN 13: 9783319171470
Binding: Soft cover
Condition: New

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Synopsis

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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