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A parallel multiscale simulation toolbox for coupling molecular dynamics and finite elements

Please always quote using this URN: urn:nbn:de:0297-zib-42354
  • 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.

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Author:Dorian Krause, Konstantin FackeldeyORCiD, Rolf KrauseORCiD
Document Type:ZIB-Report
Tag:Atomistic to Continuum; MACI; Meshfree; Multiscale; Parallel
MSC-Classification:15-XX LINEAR AND MULTILINEAR ALGEBRA; MATRIX THEORY / 15Axx Basic linear algebra / 15A15 Determinants, permanents, other special matrix functions [See also 19B10, 19B14]
65-XX NUMERICAL ANALYSIS / 65Kxx Mathematical programming, optimization and variational techniques
70-XX MECHANICS OF PARTICLES AND SYSTEMS (For relativistic mechanics, see 83A05 and 83C10; for statistical mechanics, see 82-XX) / 70Hxx Hamiltonian and Lagrangian mechanics [See also 37Jxx]
CCS-Classification:G. Mathematics of Computing / G.1 NUMERICAL ANALYSIS / G.1.8 Partial Differential Equations
PACS-Classification:30.00.00 ATOMIC AND MOLECULAR PHYSICS / 37.00.00 Mechanical control of atoms, molecules, and ions (see also 82.37.Gk STM and AFM manipulations of a single molecule in physical chemistry and chemical physics; for atom manipulation in nanofabrication and processing, see 81.16.Ta; see also 03.75.-b Matter
Date of first Publication:2013/09/06
Series (Serial Number):ZIB-Report (13-50)
ISSN:1438-0064
Published in:Appeared in: Singular Phenomena and Scaling in Mathematical Models, Springer 2014, pp 327-346
DOI:https://doi.org/10.1007/978-3-319-00786-1_14
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