Molecular dynamics simulation program of a 2-dimensional Lennard-Jones solid


boundary2d has been developed at the Laboratory of Computational Engineering [1], Helsinki University of Technology, Finland by Leonel Perondi, Juha Merimaa, Antti Kuronen, Jari Rintala, Miguel Robles, and Tapio Nieminen. The program is originally based on program 'mddisk' by Dennis Rapaport [2].

boundary2d simulates a 2-dimensional atomic system where interatomic interaction is a simple Lennard-Jones pair-potential. Simulation system may consist of two atomic species with different lattice constants (but equal masses). Tools to manipulate the system (remove, fix, freeze atoms etc.) are provided. Program uses a bit peculiar unit system that is described in [3].

Examples of how to use the program can be found in references [3-5].

boundary2d has been succesfully tested at least on the following systems:

The program has been designed with portability in mind so it should work also in other UNIX environments. It uses Motif graphics library (and, of course, X Windows system). If the program doesn't work with the following instructions, you could try to modify "Imakefile" or the source files if you think your system has the capability to run boundary2d (c-compiler, common c libraries, X and Motif libraries etc).

The following gzipped tar packages can be found here:

Compilation and running:

(assuming that you are in a directory where "boundary2d.tar.gz" is)

gunzip boundary2d.tar.gz
tar xvf boundary2d.tar
cd boundary2d
xmkmf -a
make clean

Instructions for using the program can be found in file manual.pdf (in boundary2d.tar.gz). File boundary2d_neb.pdf (in boundary2d_neb.tar.gz) contains instructions for the NEB version of the program. Manual pages are also included in the packages (file


You are free to use and modify the code as you like for non-profit purposes. In other cases send queries to When citing the code you can refer to this web page or references [2-4].



[2] D. Rapaport, Computers in Physics 11 (1997) 337.

[3] J. Merimaa, L.F. Perondi, K. Kaski, An interactive simulation program for visualizing complex phenomena in solids, Computer Physics Communications 124 (2000) 60-75.

[4] K. Kaski, A. Kuronen, M. Robles, Dynamics of dislocations in a two-dimensional system, in Computer Simulation Studies in Condensed Matter Physics XIV, eds. D.P. Landau, S.P. Lewis, H.B. Schutter, volume 98 of Springer Proceedings in Physics, pages 12-26, (Springer 2001).

[5] A. Kuronen, K. Kaski, L.F. Perondi, J. Rintala, Atomistic modelling of interaction between dislocations and misfit interface, Europhysics Letters 55 (2001) 19-25.

Antti Kuronen
Last modified: Mon Aug 16 13:46:20 EEST 2004