Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] aepc_v1_0.tar.gz(359 Kbytes)
Manuscript Title: A Hybrid Atomistic-Continuum Model for Fluid Flow Using LAMMPS and OpenFOAM
Authors: Ian A. Cosden, Jennifer R. Lukes
Program title: HacFoam
Catalogue identifier: AEPC_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 184(2013)1958
Programming language: C++.
Computer: All capable of running Linux.
Operating system: Linux.
Has the code been vectorised or parallelized?: Parallelized with MPI
Keywords: LAMMPS, OpenFOAM, multiscale.
Classification: 7.7.

External routines: MPI, LAMMPS (http://lammps.sandia.gov/), OpenFOAM (http://www.openfoam.org)

Nature of problem:
Continuum methods are often incapable of resolving features and flow patterns in confined nanoscale liquid flows. Macroscopic simulations are far out of reach of atomistic simulations. Combining the atomistic resolution of molecular dynamics with the reduced computational expense of traditional continuum numerical techniques for fluid flow would allow larger scale problems to be studied.

Solution method:
The domain is decomposed into an atomistic domain and a continuum domain. Molecular dynamics (LAMMPS) is used in the atomistic domain while the Navier-Stokes equations are solved (OpenFOAM) in the continuum domain. The two domains are coupled through an overlap region where the two solutions communicate. LAMMPS and OpenFOAM are combined into a single executable, in the form of an OpenFOAM solver named HacFoam.

Running time:
HacFoam can vary from minutes, to days, to weeks depending on the size of the system, length of time simulated and number of processors used.