A direct coupled cluster algorithm for massively parallel computers

Rika Kobayashi; Alistair P. Rendell

doi:10.1016/S0009-2614(96)01387-5

A direct coupled cluster algorithm for massively parallel computers

Rika Kobayashi, Alistair P. Rendell

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61 Citations (Scopus)

Abstract

A closed-shell coupled cluster program specially designed to run efficiently on massively parallel computers is presented. The input/output bottleneck present in an earlier implementation has been circumvented by solving the coupled cluster equations in a direct manner. Sample calculations on glycine, cytosine and serine have been run on the CRAY T3D and T3E. The results show good scalability up to 256 processors.

Original language	English
Pages (from-to)	1-11
Number of pages	11
Journal	Chemical Physics Letters
Volume	265
Issue number	1-2
DOIs	https://doi.org/10.1016/S0009-2614(96)01387-5
Publication status	Published - 31 Jan 1997
Externally published	Yes

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abstract = "A closed-shell coupled cluster program specially designed to run efficiently on massively parallel computers is presented. The input/output bottleneck present in an earlier implementation has been circumvented by solving the coupled cluster equations in a direct manner. Sample calculations on glycine, cytosine and serine have been run on the CRAY T3D and T3E. The results show good scalability up to 256 processors.",

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AB - A closed-shell coupled cluster program specially designed to run efficiently on massively parallel computers is presented. The input/output bottleneck present in an earlier implementation has been circumvented by solving the coupled cluster equations in a direct manner. Sample calculations on glycine, cytosine and serine have been run on the CRAY T3D and T3E. The results show good scalability up to 256 processors.

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DO - 10.1016/S0009-2614(96)01387-5

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A direct coupled cluster algorithm for massively parallel computers

Abstract

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