Harvesting graphics power for MD simulations

J. A. van Meel, A. Arnold, D. Frenkel, Portegies S. F. Zwart, R. G. Belleman
FOM Institute for Atomic and Molecular Physics, Kruislaan 407, 1098 SJ Amsterdam, The Netherlands
arXiv:0709.3225v1 [cond-mat.other] (20 Sep 2007)


   title={Harvesting graphics power for MD simulations},

   author={van Meel, J.A. and Arnold, A. and Frenkel, D. and Portegies Zwart, SF and Belleman, RG},

   journal={Molecular Simulation},






   publisher={Taylor & Francis}


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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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