A Parallel Multiscale Simulation Toolbox for Coupling Molecular Dynamics and Finite Elements

Dorian Krause (), Konstantin Fackeldey () and Rolf Krause ()
Additional contact information
Dorian Krause: Università della Svizzera italiana, Institute of Computational Science
Konstantin Fackeldey: Zuse Institute Berlin
Rolf Krause: Università della Svizzera italiana, Institute of Computational Science

A chapter in Singular Phenomena and Scaling in Mathematical Models, 2014, pp 327-346 from Springer

Abstract: Abstract It is the ultimate goal of concurrent multiscale methods to provide computational tools that allow to simulation physical processes with the accuracy of micro-scale and the computational speed of macro-scale models. As a matter of fact, the efficient and scalable implementation of concurrent multiscale methods on clusters and supercomputers is a complicated endeavor. In this article we present the parallel multiscale simulation tool Maci which has been designed for efficient coupling between molecular dynamics and finite element codes. We propose a specification for a thin yet versatile interface for the coupling of molecular dynamics and finite element codes in a modular fashion. Further we discuss the parallelization strategy pursued in Maci, in particular, focusing on the parallel assembly of transfer operators and their efficient execution.

Keywords: Molecular Dynamic; Processing Element; Domain Decomposition; Finite Element Code; Mesh Node (search for similar items in EconPapers)
Date: 2014
References: Add references at CitEc
Citations:

There are no downloads for this item, see the EconPapers FAQ for hints about obtaining it.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-319-00786-1_14

Ordering information: This item can be ordered from
http://www.springer.com/9783319007861

DOI: 10.1007/978-3-319-00786-1_14

Access Statistics for this chapter

More chapters in Springer Books from Springer
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().