Desmond/GPU Performance as of November 2014
Michael Bergdorf, Eric T. Kim, Charles A. Rendleman, David Elliot Shaw · 2014
Desmond/GPU is a code, written in CUDA C++, that is designed for the execution of molecular dynamics (MD) simulations of biological systems on NVIDIA Graphics Processing Units (GPUs). This paper reports the performance that Desmond/GPU, running on a range of different GPUs and GPU cluster configurations, achieves on three biological system benchmarks as of November 2014. Our benchmark results show that on a single GPU, Desmond can deliver the same simulation throughput that it delivers on a dozen CPUs.