Harvesting graphics power for MD simulations

Details Harvesting graphics power for MD simulations Harvesting graphics power for MD simulations

2007-09-20

arxiv.org/abs/0709.3225v1

Mol. Sim. 34, p259 - 266, 2008

Physics

Condensed Matter

Other Condensed Matter

12 pages, 5 figures. Submitted to Mol. Sim

Scientific paper

10.1080/08927020701744295

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/$.

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