Use of cluster OpenMP with the Gaussian quantum chemistry code: A preliminary performance analysis

Rui Yang; Jie Cai; Alistair P. Rendell; V. Ganesh

doi:10.1007/978-3-642-02303-3_5

Use of cluster OpenMP with the Gaussian quantum chemistry code: A preliminary performance analysis

Rui Yang^*, Jie Cai, Alistair P. Rendell, V. Ganesh

^*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

2 Citations (Scopus)

Abstract

The Intel Cluster OpenMP (CLOMP) compiler and associated runtime environment offer the potential to run OpenMP applications over a few nodes of a cluster. This paper reports on our efforts to use CLOMP with the Gaussian quantum chemistry code. Sample results on a four node quad core Intel cluster show reasonable speedups. In some cases it is found preferable to use multiple nodes compared to using multiple cores within a single node. The performances of the different benchmarks are analyzed in terms of page faults and by using a critical path analysis technique.

Original language	English
Title of host publication	Evolving OpenMP in an Age of Extreme Parallelism - 5th International Workshop on OpenMP, IWOMP 2009, Proceedings
Pages	53-62
Number of pages	10
DOIs	https://doi.org/10.1007/978-3-642-02303-3_5
Publication status	Published - 2009
Event	5th International Workshop on OpenMP, IWOMP 2009 - Dresden, Germany Duration: 3 Jun 2009 → 5 Jun 2009

Publication series

Name	Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Volume	5568 LNCS
ISSN (Print)	0302-9743
ISSN (Electronic)	1611-3349

Conference

Conference	5th International Workshop on OpenMP, IWOMP 2009
Country/Territory	Germany
City	Dresden
Period	3/06/09 → 5/06/09

Access to Document

10.1007/978-3-642-02303-3_5

Cite this

Yang, R., Cai, J., Rendell, A. P., & Ganesh, V. (2009). Use of cluster OpenMP with the Gaussian quantum chemistry code: A preliminary performance analysis. In Evolving OpenMP in an Age of Extreme Parallelism - 5th International Workshop on OpenMP, IWOMP 2009, Proceedings (pp. 53-62). (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); Vol. 5568 LNCS). https://doi.org/10.1007/978-3-642-02303-3_5

Yang, Rui ; Cai, Jie ; Rendell, Alistair P. et al. / Use of cluster OpenMP with the Gaussian quantum chemistry code : A preliminary performance analysis. Evolving OpenMP in an Age of Extreme Parallelism - 5th International Workshop on OpenMP, IWOMP 2009, Proceedings. 2009. pp. 53-62 (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)).

@inproceedings{9fa46c48f55246a5b44cd972150997d3,

title = "Use of cluster OpenMP with the Gaussian quantum chemistry code: A preliminary performance analysis",

abstract = "The Intel Cluster OpenMP (CLOMP) compiler and associated runtime environment offer the potential to run OpenMP applications over a few nodes of a cluster. This paper reports on our efforts to use CLOMP with the Gaussian quantum chemistry code. Sample results on a four node quad core Intel cluster show reasonable speedups. In some cases it is found preferable to use multiple nodes compared to using multiple cores within a single node. The performances of the different benchmarks are analyzed in terms of page faults and by using a critical path analysis technique.",

keywords = "Cluster OpenMP, Performance, Quantum chemistry code",

author = "Rui Yang and Jie Cai and Rendell, {Alistair P.} and V. Ganesh",

year = "2009",

doi = "10.1007/978-3-642-02303-3_5",

language = "English",

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series = "Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)",

pages = "53--62",

booktitle = "Evolving OpenMP in an Age of Extreme Parallelism - 5th International Workshop on OpenMP, IWOMP 2009, Proceedings",

note = "5th International Workshop on OpenMP, IWOMP 2009 ; Conference date: 03-06-2009 Through 05-06-2009",

}

Yang, R, Cai, J, Rendell, AP & Ganesh, V 2009, Use of cluster OpenMP with the Gaussian quantum chemistry code: A preliminary performance analysis. in Evolving OpenMP in an Age of Extreme Parallelism - 5th International Workshop on OpenMP, IWOMP 2009, Proceedings. Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), vol. 5568 LNCS, pp. 53-62, 5th International Workshop on OpenMP, IWOMP 2009, Dresden, Germany, 3/06/09. https://doi.org/10.1007/978-3-642-02303-3_5

Use of cluster OpenMP with the Gaussian quantum chemistry code: A preliminary performance analysis. / Yang, Rui; Cai, Jie; Rendell, Alistair P. et al.
Evolving OpenMP in an Age of Extreme Parallelism - 5th International Workshop on OpenMP, IWOMP 2009, Proceedings. 2009. p. 53-62 (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); Vol. 5568 LNCS).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

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AU - Rendell, Alistair P.

AU - Ganesh, V.

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N2 - The Intel Cluster OpenMP (CLOMP) compiler and associated runtime environment offer the potential to run OpenMP applications over a few nodes of a cluster. This paper reports on our efforts to use CLOMP with the Gaussian quantum chemistry code. Sample results on a four node quad core Intel cluster show reasonable speedups. In some cases it is found preferable to use multiple nodes compared to using multiple cores within a single node. The performances of the different benchmarks are analyzed in terms of page faults and by using a critical path analysis technique.

AB - The Intel Cluster OpenMP (CLOMP) compiler and associated runtime environment offer the potential to run OpenMP applications over a few nodes of a cluster. This paper reports on our efforts to use CLOMP with the Gaussian quantum chemistry code. Sample results on a four node quad core Intel cluster show reasonable speedups. In some cases it is found preferable to use multiple nodes compared to using multiple cores within a single node. The performances of the different benchmarks are analyzed in terms of page faults and by using a critical path analysis technique.

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DO - 10.1007/978-3-642-02303-3_5

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SN - 9783642022845

T3 - Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

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BT - Evolving OpenMP in an Age of Extreme Parallelism - 5th International Workshop on OpenMP, IWOMP 2009, Proceedings

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Yang R, Cai J, Rendell AP, Ganesh V. Use of cluster OpenMP with the Gaussian quantum chemistry code: A preliminary performance analysis. In Evolving OpenMP in an Age of Extreme Parallelism - 5th International Workshop on OpenMP, IWOMP 2009, Proceedings. 2009. p. 53-62. (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)). doi: 10.1007/978-3-642-02303-3_5

Use of cluster OpenMP with the Gaussian quantum chemistry code: A preliminary performance analysis

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