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Manuscript Title: MaMiCo: Software Design for Parallel Molecular-Continuum Flow Simulations
Authors: Philipp Neumann, Hanno Flohr, Rahul Arora, Piet Jarmatz, Nikola Tchipev, Hans-Joachim Bungartz
Program title: MaMiCo
Catalogue identifier: AEYW_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 200(2016)324
Programming language: C, C++II.
Computer: Standard PCs, compute clusters.
Operating system: Unix/Linux.
RAM: Test cases consume ca. 30-50 MB
Keywords: Coupling, Fluid dynamics, Molecular dynamics, Lattice Boltzmann, Molecular-continuum, Parallel.
Classification: 7.7.

External routines: Scons (http:www.scons.org), ESPResSo, LAMMPS, ls1 mardyn, waLBerla

Nature of problem:
Coupled molecular-continuum simulation for multi-resolution fluid dynamics: parts of the domain are resolved by molecular dynamics whereas large parts are covered by a CFD solver, e.g. a lattice Boltzmann automaton

Solution method:
We couple existing MD and CFD solvers via MaMiCo (macro-micro coupling tool). Data exchange and coupling algorithmics are abstracted and incorporated in MaMiCo. Once an algorithm is set up in MaMiCo, it can be used and extended, even if other solvers are used (as soon as the respective interfaces are implemented).

Currently, only single-centered Lennard-Jones systems are supported.

Running time:
Runtime depends on the underlying coupled problem and may range from minutes to days. The provided test cases for all different solver couplings (incl. one complete coupling cycle of avg. domain size) take ca. 10 hours on a regular Desktop.