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] aecw_v1_0.tar.gz(1351 Kbytes)
Manuscript Title: Implementation of Green's function molecular dynamics: an extension to LAMMPS
Authors: Ling Ti Kong, Guido Bartels, Carlos Campañá, Colin Denniston, Martin H. Müser
Program title: FixGFC/FixGFMD
Catalogue identifier: AECW_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 180(2009)1004
Programming language: C++.
Computer: All.
Operating system: Linux.
Has the code been vectorised or parallelized?: Yes
RAM: Depends on the problem
Keywords: Elastic stiffness coefficients, elastic Green's functions, semi-infinite solids, molecular dynamics.
PACS: 68.35.Ja, 46.55.+d, 02.70.Ns.
Classification: 7.7.

External routines: MPI, FFTW 2.1.5 (http://www.fftw.org/), LAMMPS version May 21 2008 (http://lammps.sandia.gov/)

Nature of problem:
Using molecular dynamics to study elastically deforming solids imposes very high computational costs because portions of the solid far away from the interface or contact points need to be included in the simulation to reproduce the effects of long-range elastic deformations. Green s function molecular dynamics (GFMD) incorporates the full elastic response of semi-infinite solids so that only surface atoms have to be considered in molecular dynamics simulations, thus reducing the problem from three dimensions to two dimensions without compromising the physical essence of the problem.

Solution method:
See "Nature of problem".

The mean equilibrium positions of the GFMD surface atoms must be in a plane and be periodic in the plane, so that the Born-von Karman boundary condition can be used. In addition, only deformation within the harmonic regime is expected in the surface layer during Green's function molecular dynamics.

Running time:
FixGFC varies from minutes to days, depending on the system size, the numbers of processors used, and the complexity of the force field. FixGFMD varies from seconds to days depending on the system size and numbers of processors used.

[1] C. Campañá and M. H. Müser, Phys. Rev. B 74(2006)075420