Regensburg 2010 – scientific programme
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DY: Fachverband Dynamik und Statistische Physik
DY 30: Posters II
DY 30.8: Poster
Thursday, March 25, 2010, 16:00–18:00, Poster C
Accelerating glassy dynamics on graphics processing units — Peter H. Colberg1,2 and •Felix Höfling1,3 — 1Arnold-Sommerfeld-Zentrum für Theoretische Physik und Center for NanoScience, LMU München, München — 2Institut für Materialphysik im Weltraum, Deutsches Zentrum für Luft- und Raumfahrt (DLR), Köln — 3Rudolf Peierls Centre for Theoretical Physics, University of Oxford, Oxford, United Kingdom
Modern graphics hardware offers peak performances close to 1 Tflop/s, and NVIDIA’s CUDA provides a flexible and convenient programming interface to exploit these immense computing resources. Here, we demonstrate the ability of GPUs to perform high-precision MD simulations for up to 1 million particles running stable over weeks. The performance of our molecular dynamics simulation package on a single graphics processing unit compares with the LAMMPS package on 64 distributed processor cores.
As a demanding test case, we have reproduced the slow dynamics of a binary Lennard-Jones mixture close to the glass transition. We put particular emphasis on the numerical long-time stability in terms of energy and momentum conservation. Floating point precision is a crucial issue here, and sufficient precision can be maintained by single-double emulation of the floating point arithmetic. As a result of improved numerical accuracy, we were able to follow the slow relaxation dynamics over 4 non-trivial decades in time. Further, our data provide evidence for a negative power-law decay of the velocity autocorrelation function with exponent 5/2 in the close vicinity of the transition.