Regensburg 2010 – wissenschaftliches Programm
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DY: Fachverband Dynamik und Statistische Physik
DY 30: Posters II
DY 30.9: Poster
Donnerstag, 25. März 2010, 16:00–18:00, Poster C
Harnessing the power of modern GPUs with LAMMPS — •Lars Winterfeld1, Christian Robert Müller1, and Philipp Maass1,2 — 1Institut für Physik, Technische Universität Ilmenau, Germany — 2Fachbereich Physik, Universität Osnabrück, Germany
We present an extension to the widely used Molecular Dynamics Package LAMMPS, which allows the usage of graphic processing units (GPUs) to accelerate simulations. In contrast to other efforts of extending molecular dynamics codes, we not only rewrote the computational extensive parts of LAMMPS, such as the force calculations, but also most of the other functions invoked in the course of the simulation. This has the advantage that frequent data transfers between the GPU and the host processor are avoided. As a result a much higher performance is not only achieved for simulations of complex systems but also for simple systems such as Lennard Jones fluids. Features of our implementation include Coulomb forces using Ewald summation and the Particle-Particle Particle-Mesh (PPPM) method, temperature control through different thermostats, direct manipulation of atoms as well as mixed precision calculations. We report on benchmarks of typical usages, focusing on systems with Coulomb and Lennard Jones interactions. With a single NVIDIA GTX 280 speedups by a factor of 20 to 80 are obtained compared to a single processor calculation on an Intel Q6600 CPU. We furthermore investigate the accuracy with respect to different precision settings, and contrast it with other precision limiting factors such as cut-off radii of force fields and the grid size in the PPPM algorithm.