CPL library - a minimal framework for coupled particle and continuum simulation
File(s)
Accepted version
Author(s)
Type
Journal Article
Abstract
We present an open-source library for coupling particle codes, such as molecular dynamics (MD) or the discrete element method (DEM), and grid based computational fluid dynamics (CFD). The application is focused on domain decomposition coupling, where a particle and continuum software model different parts of a single simulation domain with information exchange. This focus allows a simple library to be developed, with core mapping and communication handled by just four functions. Emphasis is on scaling on supercomputers, a tested cross-language library, deployment with containers and well-documented simple examples. Building on this core, a template is provided to facilitate the user development of common features for coupling, such as averaging routines and functions to apply constraint forces. The interface code for LAMMPS and OpenFOAM is provided to both include molecular detail in a continuum solver and model fluids flowing through a granular system. Two novel development features are highlighted which will be useful in the development of the next generation of multi-scale software: (i) The division of coupled code into a smaller blocks with testing over a range of processor topologies. (ii) The use of coupled mocking to facilitate coverage of various parts of the code and allow rapid prototyping. These two features aim to help users develop coupled models in a test-driven manner and focus on the physics of the problem instead of just software development. All presented code is open-source with detailed documentation on the dedicated website (cpl-library.org) permitting useful aspects to be evaluated and adopted in other projects.
Date Issued
2020-05
Date Acceptance
2019-11-12
Citation
Computer Physics Communications, 2020, 250, pp.1-11
ISSN
0010-4655
Publisher
Elsevier
Start Page
1
End Page
11
Journal / Book Title
Computer Physics Communications
Volume
250
Copyright Statement
© 2019 Elsevier B.V. All rights reserved. This manuscript is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International Licence http://creativecommons.org/licenses/by-nc-nd/4.0/
Sponsor
Engineering & Physical Science Research Council (E
The Leverhulme Trust
Engineering & Physical Science Research Council (EPSRC)
Identifier
https://www.sciencedirect.com/science/article/pii/S0010465519303819?via%3Dihub
Grant Number
eCSE08-3
RPG-2017-055
EP/N025954/1
Subjects
01 Mathematical Sciences
02 Physical Sciences
08 Information and Computing Sciences
Nuclear & Particles Physics
Publication Status
Published online
Date Publish Online
2019-11-25