PARALLEL COMPUTATION OF THE MP2 ENERGY ON DISTRIBUTED-MEMORY COMPUTERS

被引：28

作者：

MARQUEZ, AM ^{[1
]}

DUPUIS, M ^{[1
]}

机构：

[1] IBM CORP, DEPT MLMA, KINGSTON, NY 12401 USA

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1995年 / 16卷 / 04期

关键词：

D O I：

10.1002/jcc.540160402

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A parallel distributed implementation of the second-order Moller-Plesset perturbation theory method, widely used in quantum chemistry, is presented. Parallelization strategy and performance for the HONDO quantum chemistry program running on a network of Unix computers are also discussed. Superlinear speedups are obtained through a combined use of the CPU and memory of the different processors. Performance for standard and direct algorithms are presented and discussed. A superdirect algorithm that eliminates the communication bottleneck during the integral transformation step is also proposed. (C) 1995 by John Wiley and Sons, Inc.

引用

页码：395 / 404

页数：10

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