Supercomputing for Molecular Dynamics Simulations
Handling Multi-Trillion Particles in Nanofluidics
1st Edition
Published on 30. March 2015
X, 76 pages
978-3-319-17148-7 (ISBN)
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.
More details
Series
Language
English
Place of publication
Cham
Switzerland
Publishing group
Springer International Publishing
Target group
Professional and scholarly
Product notice
Reflowable
Illustrations
X, 76 p. 35 illus., 13 illus. in color.
File size
5,71 MB
ISBN-13
978-3-319-17148-7 (9783319171487)
DOI
10.1007/978-3-319-17148-7
Schweitzer Classification
Other editions
Additional editions
Alexander Heinecke | Wolfgang Eckhardt | Martin Horsch
Supercomputing for Molecular Dynamics Simulations
Handling Multi-Trillion Particles in Nanofluidics
Book
04/2015
Springer
€53.49
Shipment within 10-15 days
Content
Introduction.- Molecular Dynamics Simulation.- Parallelization of MD Algorithms and Load Balancing.- Efficient Implementation of the Force Calculation in MD Simulations.- Experiments.- Conclusion.
