自洽场方法在Xeon Phi上的并行实现  

The Parallel Implementation of Self-Consistent Field on Xeon Phi

作　　者：万波[1,2] 魏帆[1] 金钟[1] 

机构地区：[1]中国科学院计算机网络信息中心,北京100190 [2]中国科学院大学,北京100049

出　　处：《科研信息化技术与应用》2014年第2期34-42,共9页E-science Technology & Application

基　　金：国家自然科学基金(51371018)

摘　　要：量子化学中,随着分子体系或所用基组的增大,计算量将显著增长。如何提高量子化学计算中的计算效率一直是研究的热点。随着计算机科学的发展,发挥计算机的多核优势提高量子化学的计算效率成为当前量子化学软件的通用方法。本文实现了自洽场方法 (Self-Consistent Field method,SCF)的单点能计算的OpenMP并行,并探索实现了在Intel Xeon Phi协处理器上的OpenMP并行方法。In quantum chemistry, with the increase of molecular system or the basis set, calculation will increase signiifcantly. How to improve the efifciency of quantum chemistry calculation has always been the hot spot of the study. With the development of computer science, using the advantage of multicore processors to improve quantum chemistry calculation efifciency has become the universal method of quantum chemistry software. This paper implements a parallel calculation of single point energy with SCF method based on OpenMP, and tries to implement the parallel calculation on Intel Xeon Phi coprocessor based on OpenMP.

关 键 词：量子化学 SCF 单点能 OPENMP XEON PHI 并行 

分 类 号：TP332[自动化与计算机技术—计算机系统结构]