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

作     者：CHEN FeiGuo GE Wei LI JingHai 

作者机构：State Key Laboratory of Multi-Phase Complex SystemsInstitute of Process EngineeringChinese Academy of SciencesBeijing 100190China Graduate University of Chinese Academy of SciencesBeijing 100039China 

出 版 物：《Science China Chemistry》 (中国科学（化学英文版）)

年 卷 期：2009年第52卷第3期

页      面：372-380页

核心收录：

学科分类：08[工学] 081201[工学-计算机系统结构] 0812[工学-计算机科学与技术（可授工学、理学学位）] 

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) 

主　　题：multiphase flow molecular dynamics CUDA GPU parallel computing 

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.