科研信息化技术与应用
科研信息化技術與應用
과연신식화기술여응용
E-science Technology & Application
2014年
2期
34-42
,共9页
量子化学%SCF%单点能%OpenMP%Xeon Phi%并行
量子化學%SCF%單點能%OpenMP%Xeon Phi%併行
양자화학%SCF%단점능%OpenMP%Xeon Phi%병행
quantum chemistry%SCF%single point energy%OpenMP%Xeon Phi%parallel
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。
量子化學中，隨著分子體繫或所用基組的增大，計算量將顯著增長。如何提高量子化學計算中的計算效率一直是研究的熱點。隨著計算機科學的髮展，髮揮計算機的多覈優勢提高量子化學的計算效率成為噹前量子化學軟件的通用方法。本文實現瞭自洽場方法(Self-Consistent Field method，SCF)的單點能計算的 OpenMP併行，併探索實現瞭在 Intel Xeon Phi協處理器上的 OpenMP併行方法。
양자화학중，수착분자체계혹소용기조적증대，계산량장현저증장。여하제고양자화학계산중적계산효솔일직시연구적열점。수착계산궤과학적발전，발휘계산궤적다핵우세제고양자화학적계산효솔성위당전양자화학연건적통용방법。본문실현료자흡장방법(Self-Consistent Field method，SCF)적단점능계산적 OpenMP병행，병탐색실현료재 Intel Xeon Phi협처리기상적 OpenMP병행방법。
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.
