Accelerating glassy dynamics using graphics processing units

Peter H. Colberg, Felix Hofling
Arnold Sommerfeld Center for Theoretical Physics and Center for NanoScience (CeNS), Fakultat fur Physik, Ludwig-Maximilians-Universitat Munchen, Theresienstrasse 37, 80333 Munchen, Germany
arXiv:0912.3824v1 [physics.comp-ph] (20 Dec 2009)


   title={Accelerating glassy dynamics using graphics processing units},

   author={Colberg, P.H. and H{\”o}fling, F.},

   journal={Arxiv preprint arXiv:0912.3824},



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. We demonstrate the ability of GPUs to perform high-precision molecular dynamics simulations for nearly a million particles running stably over many days. Particular emphasis is put on the numerical long-time stability in terms of energy and momentum conservation. Floating point precision is a crucial issue here, and sufficient precision is maintained by double-single emulation of the floating point arithmetic. As a demanding test case, we have reproduced the slow dynamics of a binary Lennard-Jones mixture close to the glass transition. The improved numerical accuracy permits us to follow the relaxation dynamics of a large system 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. The performance of our MD simulation package on the GPU shows speedup factors of up to 80 compared to a single processor core, and a single GPU is found to compare with the LAMMPS package on 64 distributed cores.
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