Use of Cluster OpenMP with the Gaussian Quantum Chemistry Code: A Preliminary Performance Analysis

Date

2009

Authors

Yang, Rui
Cai, Jie
Rendell, Alistair
Ganesh (Venkateshwara), V (Ganesh)

Journal Title

Journal ISSN

Volume Title

Publisher

Springer

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.

Description

Keywords

Keywords: Cluster OpenMP; Critical Paths; Gaussians; Multiple nodes; OpenMP applications; Performance analysis; Runtime environments; Decision making; Quantum theory; Regression analysis; Critical path analysis Cluster OpenMP; Performance; Quantum chemistry code

Citation

Source

Type

Book chapter

Book Title

Evolving OpenMP in an Age of Extreme Parallelism

Entity type

Access Statement

License Rights

DOI

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

Restricted until

2037-12-31