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

by Alexander Heinecke
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Alexander Heinecke Supercomputing for Molecular Dynamics Simulations - Handling Multi-Trillion Particles in Nanofluidics
Alexander Heinecke - Supercomputing for Molecular Dynamics Simulations - Handling Multi-Trillion Particles in Nanofluidics

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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.

Contributors

Author:
Alexander Heinecke
Wolfgang Eckhardt
Martin Horsch
Hans-Joachim Bungartz

Further information

Illustrations Note:
22 schwarz-weiße und 13 farbige Abbildungen, 2 schwarz-weiße Tabellen, Bibliographie
remarks:

Describes the state-of-the-art algorithms and implementations essential for molecular simulation in chemical engineering


Includes high-performance implementations of MD algorithms on current HPC systems covering shared-memory, distributed-memory parallelization and vectorization


Presents a special focus on hybrid systems using Intel Xeon processors and Intel Xeon Phi coprocessors

Media Type:
Softcover
Publisher:
Springer International Publishing
Biography Artist:
Dr. Hans-Joachim Bungartz ist Referent des Bayerischen Forschungsverbunds für technisch-wissenschaftliches Hochleistungsrechnen (FORTWIHR).
Language:
English
Number of Pages:
76

Master Data

Product Type:
Paperback book
Release date:
30 April 2015
Package Dimensions:
0.234 x 0.152 x 0.01 m; 0.138 kg
GTIN:
09783319171470
DUIN:
ULD25EPMK8R
Manufacturer Part Number:
42319191
£42.03
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