ENGLISH

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

By Wolfgang Eckhardt , Alexander Heinecke , Martin Horsch , Hans-Joachim Bungartz (auth.)

Book information

Publisher
Springer International Publishing
Year
2015
ISBN
978-3-319-17147-0, 978-3-319-17148-7
DOI
10.1007/978-3-319-17148-7
Language
english
Format
PDF
Filesize
5 MB (5692954 bytes)
Series
SpringerBriefs in Computer Science
Edition
1
Pages
76\83
Time added
2015-04-23 16:00:00
System Performance and Evaluation; Simulation and

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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