ABEEMσπ模型中计算分子电荷分布加速方法的比较  

Comparison of methods for accelerating the calculation of molecular charge distribution based on ABEEMσπ model

作　　者：杨忠志[1] 马丽[1] 

机构地区：[1]辽宁师范大学化学化工学院,辽宁大连116029

出　　处：《商丘师范学院学报》2014年第6期1-6,共6页Journal of Shangqiu Normal University

基　　金：国家自然科学基金资助项目(No.21133005)

摘　　要：基于ABEEMσπ模型计算分子的电荷分布时,求解线性方程组是最为耗时的环节.本文针对不同硬件环境下,系数矩阵是稠密、对称非正定矩阵的线性方程组的求解方法进行了比较.详细介绍了串行求解库LAPACK以及基于GPU的CULA库的使用,并给出了基于Bunch-Kaufman方法的串行改进算法以及MPI多机并行求解方法,并分别给出了几种方法的运行时间.用户可以根据不同的硬件条件选择不同的加速算法,以求解系数矩阵是对称非正定矩阵的线性方程组,进而加快分子体系中电荷分布的计算速度.Solving linear equations is the most time -consuming step in calculating the charge distribution based on ABEEMσπ model. In this paper, the methods of solving linear equations whose coefficient matrices are dense, symmetric and indefinite are compared under different hardware environments. The application of LAPACK and CULA libraries is discussed in detail. Besides, the improved Bunch - Kaufman serial algorithm and MPI parallel algorithm on multiple processors are proposed. The running time for each method is given, so users can choose the prompt method according to specific hardware environments for calculating the molecular charge distribution.

关 键 词：ABEEMΣΠ模型 MPI GPU LAPACK CULA 对称非正定矩阵 

分 类 号：O627[理学—有机化学]