Molecular dynamics simulation of complex multiphase flow on a computer cluster with GPUs  

作　　者：CHEN FeiGuo GE Wei LI JingHai 

机构地区：[1]State Key Laboratory of Multi-Phase Complex Systems,Institute of Process Engineering,Chinese Academy of Sciences,Beijing 100190,China [2]Graduate University of Chinese Academy of Sciences,Beijing 100039,China

出　　处：《Science China Chemistry》2009年第3期372-380,共9页中国科学（化学英文版）

基　　金：Supported by the National Natural Science Foundation of China (Grant Nos. 20336040, 20221603 and 20490201);the Chinese Academy of Sciences (Grant No. Kgcxz-yw-124)

摘　　要：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.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.

关 键 词：MULTIPHASE flow MOLECULAR dynamics CUDA GPU parallel COMPUTING 

分 类 号：TP332[自动化与计算机技术—计算机系统结构]