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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.
The numerical integration of dynamical contact problems often leads to instabilities at contact boundaries caused by the non-penetration condition between bodies in contact. Even a recent energy dissipative modification due to Kane et al. (1999), which discretizes the non-penetration constraints implicitly, is not able to circumvent artificial oscillations. For this reason, the present paper suggests a contact stabilization which avoids artificial oscillations at contact interfaces and is also energy dissipative. The key idea of this contact stabilization is an additional $L^2$-projection at contact interfaces, which can easily be added to any existing time integration scheme. In case of a lumped mass matrix, this projection can be carried out completely locally, thus creating only negligible additional numerical cost. For the new scheme, an elementary analysis is given, which is confirmed by numerical findings in an illustrative test example (Hertzian two body contact).