TY - GEN A1 - Krause, Dorian A1 - Fackeldey, Konstantin A1 - Krause, Rolf T1 - A parallel multiscale simulation toolbox for coupling molecular dynamics and finite elements N2 - 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. T3 - ZIB-Report - 13-50 KW - Parallel KW - Atomistic to Continuum KW - Multiscale KW - MACI KW - Meshfree Y1 - 2013 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-42354 SN - 1438-0064 ER -