Molecular dynamics simulation of complex multiphase flow on a computer cluster with GPUs
State Key Laboratory of Multi-Phase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China
Science in China Series B: Chemistry, Vol. 52, No. 3. (1 March 2009), pp. 372-380
@article{chen2009molecular,
title={Molecular dynamics simulation of complex multiphase flow on a computer cluster with GPUs},
author={Chen, F.G. and Ge, W. and Li, J.H.},
journal={Science in China Series B: Chemistry},
volume={52},
number={3},
pages={372–380},
issn={1006-9291},
year={2009},
publisher={Springer}
}
Compute Unified Device Architecture (CUDA) was used to design and implement molecular dynamics (MD) simulations on graphics processing units (GPU). With an NVIDIA Tesla C870, a 20-60 fold speedup over that of one core of the Intel Xeon 5430 CPU was achieved, reaching up to 150 Gflops. MD simulation of cavity flow and particle-bubble interaction in liquid was implemented on multiple GPUs using a message passing interface (MPI). Up to 200 GPUs were tested on a special network topology, which achieves good scalability. The capability of GPU clusters for large-scale molecular dynamics simulation of meso-scale flow behavior was, therefore, uncovered.
November 27, 2010 by hgpu
