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Array files for computational chemistry: MP2 energies

Publication ,  Journal Article
Ford, AR; Janowski, T; Pulay, P
Published in: Journal of Computational Chemistry
May 1, 2007

A simple message-passing implementation for distributed disk storage, called array files (AF), is described. It is designed primarily for parallelizing computational chemistry applications but it should be useful for any application that handles large amounts of data stored on disk. AF allows transparent distributed storage and access of large data files. An AF consists of a set of logically related records, i.e., blocks of data. It is assumed that the records have the typical dimension of matrices in quantum chemical calculations, i.e., they range from 0.1 to ∼32 MB in size. The individual records are not striped over nodes; each record is stored on a single node. As a simple application, second-order Møller-Plesset (MP2) energies have been implemented using AF. The AF implementation approaches the efficiency of the hand-coded program. MP2 is relatively simple to parallelize but for more complex applications, such as Coupled Cluster energies, the AF system greatly simplifies the programming effort. © 2007 Wiley Periodicals, Inc.

Duke Scholars

Published In

Journal of Computational Chemistry

DOI

EISSN

1096-987X

ISSN

0192-8651

Publication Date

May 1, 2007

Volume

28

Issue

7

Start / End Page

1215 / 1220

Related Subject Headings

  • Chemical Physics
  • 3407 Theoretical and computational chemistry
  • 3406 Physical chemistry
  • 1007 Nanotechnology
  • 0307 Theoretical and Computational Chemistry
  • 0306 Physical Chemistry (incl. Structural)
 

Citation

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Ford, A. R., Janowski, T., & Pulay, P. (2007). Array files for computational chemistry: MP2 energies. Journal of Computational Chemistry, 28(7), 1215–1220. https://doi.org/10.1002/jcc.20630
Ford, A. R., T. Janowski, and P. Pulay. “Array files for computational chemistry: MP2 energies.” Journal of Computational Chemistry 28, no. 7 (May 1, 2007): 1215–20. https://doi.org/10.1002/jcc.20630.
Ford AR, Janowski T, Pulay P. Array files for computational chemistry: MP2 energies. Journal of Computational Chemistry. 2007 May 1;28(7):1215–20.
Ford, A. R., et al. “Array files for computational chemistry: MP2 energies.” Journal of Computational Chemistry, vol. 28, no. 7, May 2007, pp. 1215–20. Scopus, doi:10.1002/jcc.20630.
Ford AR, Janowski T, Pulay P. Array files for computational chemistry: MP2 energies. Journal of Computational Chemistry. 2007 May 1;28(7):1215–1220.
Journal cover image

Published In

Journal of Computational Chemistry

DOI

EISSN

1096-987X

ISSN

0192-8651

Publication Date

May 1, 2007

Volume

28

Issue

7

Start / End Page

1215 / 1220

Related Subject Headings

  • Chemical Physics
  • 3407 Theoretical and computational chemistry
  • 3406 Physical chemistry
  • 1007 Nanotechnology
  • 0307 Theoretical and Computational Chemistry
  • 0306 Physical Chemistry (incl. Structural)