Parallel unrestricted MP2 analytic gradients using the Distributed Data Interface

被引：21
作者：
Aikens, CM [1 ]
Gordon, MS [1 ]
机构：
[1] Iowa State Univ, Dept Chem, Ames, IA 50011 USA
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2004年 / 108卷 / 15期
关键词：
D O I：
10.1021/jp031142t
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A scalable distributed-data parallel analytic gradient algorithm for unrestricted second-order Mcircle divideller-Plesset perturbation theory is presented. Features of the implementation using the Distributed Data Interface are discussed in detail. Benchmark timing calculations on a parallel cluster system are presented for a variety of gold cluster molecules. The speedups, parallel efficiencies, and percentage parallelism for these calculations are reported.
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收藏
页码：3103 / 3110
页数：8
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