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A parallel multiscale simulation toolbox for coupling molecular dynamics and finite elements. (English) Zbl 1321.82005
Griebel, Michael (ed.), Singular phenomena and scaling in mathematical models. Cham: Springer (ISBN 978-3-319-00785-4/hbk; 978-3-319-00786-1/ebook). 327-346 (2014).
Summary: 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.
For the entire collection see [Zbl 1278.00016].

MSC:
82-08 Computational methods (statistical mechanics) (MSC2010)
82C80 Numerical methods of time-dependent statistical mechanics (MSC2010)
65M60 Finite element, Rayleigh-Ritz and Galerkin methods for initial value and initial-boundary value problems involving PDEs
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