The focus of this project is on atomistic simulations. Classical
Molecular Dynamics is used to simulate the dynamics of large
systems, whereas abinitio simulations are used to gain a deeper
understanding of the interactions between the atoms.
IMD - ITAP Molecular Dynamics
IMD is a software package for classical molecular dynamics
simulations. It was developed at the Institut für Theoretische
und Angewandte Physik (ITAP) in the framework of the Sonderforschungsbereich
382 „Verfahren und Algorithmen zur Simulation physikalischer
Prozesse auf Hochleistungsrechnern“.
Several types of interactions are supported, among them central
pair potentials, EAM potentials for metals and Tersoff potentials
for covalent systems. A rich choice of simulation options
is available: different integrators simulating the various
thermodynamic ensembles, relaxation integrators, force boundary
conditions, facilities to shear or deform the sample during
simulation, and many more.
The software is flexible, modular and portable and achieves
high performance on contemporary computer architectures. IMD
runs efficiently on both single processor workstations and
massively parallel supercomputers. The parallelization uses
the standard MPI library for message passing.
- crack propagation in quasicrystals and complex metals
- atomic diffusion in quasicrystals
- simulation of shock-wave induced structure changes
- dislocation movement and pinning in metals
- strain distributions in quantum dot nanostructures
- structure and properties of covalent ceramics
Höchstleistungsrechenzentrum Universität Stuttgart,
Dr. Franz Gähler
ITAP, Universität Stuttgart
Phone +49 711 / 685 52 60