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Supercomputing for Molecular Dynamics Simulations : Handling Multi-Trillion Particles in Nanofluidics, Paperback / softback Book

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

Part of the SpringerBriefs in Computer Science series

Paperback / softback

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.

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