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 shortranged
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 107 flops/$.