Molecular Dynamics Using Graphic Processing Units:

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Molecular Dynamics Using Graphic Processing
Units
Alex Travesset, Iowa State University, DMR 0426597
Molecular Dynamics (MD) is a powerful tool to
simulate a wide range of systems in and outside
thermal equilibrium.
Graphic Processing Units (GPU) have been designed
to render sophisticated graphics.
IDEA instead of drawing points on the screen
make GPUs do scientific calculations on each
pixel.
Together with graduate student Josh A. Anderson
and postdoc Chris D. Lorenz we have developed a
general purpose MD code running on the GPU.
Comparison of a polymer MD simulation running on
the GPU and on a fast cluster running LAMMPS.
We show that an inexpensive (500) GPU on a
regular desktop provides the same computer power
of a fast 32 core cluster!!
Currently the code allows to run simulations of
point particles and polymers More capabilities
will be available soon!
J. A. Anderson, C.D. Lorenz and A. Travesset, J.
Comp. Phys. (Submitted, september 2007)