Harvesting graphics power for MD simulations

Abstract

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/$.

12 pages, 5 figures. Submitted to Mol. Sim

References in corpus (3)

• High Performance Direct Gravitational N-body Simulations on Graphics Processing Units -- II: An implementation in CUDA
• High Performance Direct Gravitational N-body Simulations on Graphics Processing Unit I: An implementation in Cg
• High Performance Direct Gravitational N-body Simulations on Graphics Processing Units

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