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@article{Smith:2020:10.1016/j.cpc.2019.107068,
author = {Smith, E and Trevelyan, D and Ramos-Fernandez, E and Sufian, A and O'Sullivan, C and Dini, D},
doi = {10.1016/j.cpc.2019.107068},
journal = {Computer Physics Communications},
pages = {1--11},
title = {CPL library - a minimal framework for coupled particle and continuum simulation},
url = {http://dx.doi.org/10.1016/j.cpc.2019.107068},
volume = {250},
year = {2020}
}
TY - JOUR
AB - 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.
AU - Smith,E
AU - Trevelyan,D
AU - Ramos-Fernandez,E
AU - Sufian,A
AU - O'Sullivan,C
AU - Dini,D
DO - 10.1016/j.cpc.2019.107068
EP - 11
PY - 2020///
SN - 0010-4655
SP - 1
TI - CPL library - a minimal framework for coupled particle and continuum simulation
T2 - Computer Physics Communications
UR - http://dx.doi.org/10.1016/j.cpc.2019.107068
UR - https://www.sciencedirect.com/science/article/pii/S0010465519303819?via%3Dihub
UR - http://hdl.handle.net/10044/1/75244
VL - 250
ER -