Design considerations for molecular dynamics algorithms capable of taking advantage of the computational power of a graphics processing unit (GPU) are described. Accommodating the constraints of scalable streaming-multiprocessor hardware necessitates a reformulation of the underlying algorithm. Performance measurements demonstrate the considerable benefit and cost-effectiveness of such an approach, which produces a factor of 2.5 speed improvement over previous work for the case of the soft-sphere potential.
@article{arxiv.0911.5631,
title = {Enhanced molecular dynamics performance with a programmable graphics processor},
author = {D. C. Rapaport},
journal= {arXiv preprint arXiv:0911.5631},
year = {2011}
}
Comments
20 pages (v2: minor additions and changes; v3: corrected typos)