The distributed data SCF

被引：27

作者：

Alexeev, Y

Kendall, RA

Gordon, MS ^{[1
]}

机构：

[1] Iowa State Univ, Dept Chem, Ames, IA 50011 USA

[2] Ames Lab, Scalable Comp Lab, Ames, IA 50011 USA

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2002年 / 143卷 / 01期

基金：

美国能源部;

关键词：

quantum chemistry; cluster computing; self consistent field; distributed data interface; nonuniform memory access; dynamic load balancing;

D O I：

10.1016/S0010-4655(01)00439-8

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

This paper describes a distributed data parallel SCF algorithm. The distinguishing features of this algorithm are: (a) columns of density and Fock matrices are distributed evenly among processors, (b) pair-wise dynamic load balancing is developed to achieve excellent load balance, (c) network communication time is minimized via careful analysis of data flow in the SCF algorithm. The developed performance models and benchmarking results illustrate good performance of the distributed data SCF algorithm. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：69 / 82

页数：14

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