MaMiCo: Software design for parallel molecular-continuum flow simulations

Published: 1 March 2016| Version 1 | DOI: 10.17632/86njc664zj.1
Philipp Neumann, Hanno Flohr, Rahul Arora, Piet Jarmatz, Nikola Tchipev, Hans-Joachim Bungartz


Abstract The macro–micro-coupling tool (MaMiCo) was developed to ease the development of and modularize molecular-continuum simulations, retaining sequential and parallel performance. We demonstrate the functionality and performance of MaMiCo by coupling the spatially adaptive Lattice Boltzmann framework waLBerla with four molecular dynamics (MD) codes: the light-weight Lennard-Jones-based implementation SimpleMD, the node-level optimized software ls1 mardyn, and the community codes ESPResSo and LAMMP... Title of program: MaMiCo Catalogue Id: AEYW_v1_0 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 Versions of this program held in the CPC repository in Mendeley Data AEYW_v1_0; MaMiCo; 10.1016/j.cpc.2015.10.029 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Surface Science, Condensed Matter Physics, Computational Physics