[Beowulf] Graphics Processing Unit: Measured speeds for Molecular Dynamics Codes

Don R. Baker donb at eps.mcgill.ca
Fri Sep 21 08:17:12 EDT 2007


Hi,

Here is the abstract and link to a pre-print of an article evaluating
the application an NVIDIA graphics processing unit to molecular dynamics
calculations.

Have a good day,

Don
........................................................
arXiv:0709.3225
Date: Thu, 20 Sep 2007 13:07:49 GMT   (26kb)

Title: Harvesting graphics power for MD simulations
Authors: J. A. van Meel, A. Arnold, D. Frenkel, S. F. Portegies Zwart
and R. G.
  Belleman
Categories: cond-mat.other cond-mat.soft
Comments: 12 pages, 5 figures. Submitted to Mol. Sim
\\
  We discuss an implementation of molecular dynamics (MD) simulations on
a
graphic processing unit (GPU) in the NVIDIA CUDA language. We tested our
code
on a modern GPU, the NVIDIA GeForce 8800 GTX. Results for two MD
algorithms
suitable for short-ranged and long-ranged interactions, and a
congruential
shift random number generator are presented. The performance of the
GPU's is
compared to their main processor counterpart. We achieve speedups of up
to 80,
40 and 150 fold, respectively. With newest generation of GPU's one can
run
standard MD simulations at 10^7 flops/$.
\\ ( http://arxiv.org/abs/0709.3225 ,  26kb)


.......................................................
-- 
Melting rocks today for a better tomorrow . . .
Don R. Baker, Professor of Geochemistry, Earth and Planetary Sciences,
McGill University, Montreal, QC CANADA  phone: 1-514-398-7485

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