ultra-mat：基于平面波的第一原理异构计算软件.pdf

Ultra-Mat：基于平面波的第一原理异构计算软件 1,2 1,+ 1,2 1 1 3 4 贾伟乐 , 曹宗雁 , 付继芸 , 王龙 ，迟学斌 ，高卫国 ，汪林望 1( 中国科学计算机网络信息中心 北京 100190) 2( 中国科学院大学 北京 100190) 3(复旦大学 数学系, 上海 200433) 4(劳伦斯伯克利国家实验室 美国) +(通信作者：电话 +86- 10 Email ：zycao@sccas.cn) Ultra-Mat: A Heterogeneous First Principle Calculation Software Based on Plane * Wave 1,2+ 1 1, 2 1 1 3 4 Weile Jia , Zongyan Cao , Jiyun Fu , Long Wang , Xuebin Chi , Weiguo Gao , Lin-Wang Wang 1(Computer Network Information Center, Beijing 100 190, China) 2(University of Chinese Academy of Sciences , Beijing, 100190, China) 3(Fudan University, Shanghai 200433, China) 4(Lawrence Berkeley National Laboratory, U.S.A.) + Corresponding author: Phone : +86- 10 E-mail: zycao@sccas.cn Abstract : First principle calculation based on plane wave is the most popular method in material science simulation. However, traditional CPU parallelization has encountered the scalability bottleneck. Thus the absolute computing time cannot be reduced by using more CPU cores. In this paper, we present a first principle calculation code on large scale GPU cluster: Ultra-Mat. We have redesigned and implemented the algorithm by: 1) utilize a hybrid parallelization scheme to do FFT in single GPU card. 2) design and implement a mix precision algorithm to avoid CPU-GPU memory copy and MPI communication. 3) implement more than 90% of the code using CUDA, which reduced the CPU-GPU memory copy operation as much as possible. For a 512 atom system, our testing results show that, using 256 GPU cards we have 18x speedup compared with 4096 CPU cor es. Key words: GPU, First principle calculation, Plane wave pseudopotential density functional theory 摘 要: 基于平面波的第一原理计算方法是目前材料科学中最常用的。但传统的CPU 并行计算已遇到