Harvesting graphics power for MD simulations

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 congruentia...

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Bibliographic Details
Published in:Molecular simulation 2008-03, Vol.34 (3), p.259-266
Main Authors: van Meel, J.A., Arnold, A., Frenkel, D., Portegies Zwart, S.F., Belleman, R.G.
Format: Article
Language:English
Subjects:
GPGPU
molecular dynamics simulation
random number generator
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Summary: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 40, 80 and 150 fold, respectively. With the latest generation of GPU's one can run standard MD simulations at 10 7 flops/$.
ISSN:0892-7022
1029-0435
DOI:10.1080/08927020701744295