MaMiCo 2.0: An enhanced open-source framework for high-performance molecular-continuum flow simulation
Publication date
2022-12-01
Document type
Research article
Author
Wittenberg, Helene
Maurer, Felix
Wittmer, Niklas
Organisational unit
Scopus ID
Series or journal
SoftwareX
Periodical volume
20
Peer-reviewed
✅
Part of the university bibliography
✅
Keyword
Coupling
Fluid dynamics
High performance computing
Molecular dynamics
Molecular-continuum
Software design
Abstract
The macro–micro-coupling tool (MaMiCo) is an open source C++ research software framework, designed to create molecular-continuum flow simulations in a modular way, i.e. with exchangeable solvers. It can be used to couple discrete particle dynamics codes with computational fluid dynamics solvers while retaining performance, especially for parallel execution on supercomputers. We present a new version of MaMiCo that extends its functionality by a multitude of new features, notably with dynamic handling of molecular dynamics simulation instances, automated error estimation, coupling interfaces to the community codes ls1 mardyn and OpenFOAM, a Python interface, support for machine learning modules and enhanced two-way coupling. These features of the new MaMiCo version impact several fields of computational science and can be employed to tackle open research questions in the future, such as efficient multiscale numerical simulation of multi-phase flows, or fault tolerance of coupled simulations on large-scale cluster systems.
Version
Not applicable (or unknown)
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Metadata only access