Development of buffer method in parallelized molecular orbital calculation

被引：0

作者：

Inadomi, Yuichi ^{[1
]}

机构：

[1] Grid Technology Research Cetnter

来源：

AIST Today (International Edition) | 2004年 / 14期

关键词：

Data storage equipment - Electrons - Integral equations - Matrix algebra - Parallel processing systems - Personal computers - Program processors;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

The development of a modified direct SCF-MO method or buffer method to improve the parallelization efficiency in Fock matrix generation was discussed. The parallelization efficiency was improved by using a PC cluster that does not have secondary storage on each processor. Part of the electron repulsion integrals was stored in a buffer and the stored integrals were reused in subsequent SCF cycles. The results show that this simple method achieved super-linear scalability.

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