Performance of electronic structure calculations on BG/L and XT4 computers

Andrey Asadchev, Brett M. Bode, Mark S. Gordon

Research output: Contribution to journalArticle

Abstract

The performance of the General Atomic and Molecular Electronic Structure System (GAMESS) on Cray XT4 and IBM Blue Gene (BG) supercomputers is presented. Efficient utilization of massively parallel computers enables the results of large self consistent field (SCF) and second order perturbation theory (MP2) calculations to be obtained in a short time. A number of performance limiting steps, including serial N3 steps in the orbital guess, SCF iterations, and property evaluations have been parallelized and optimized. Poor SCF cache performance has been addressed with moderate to significant improvements. Results of parallel N3 implementation on BG/L and XT4 systems, as well as on x86 clusters, are discussed. MP2 performance on BG/L and XT4 is compared and special considerations when running on BG/L are discussed. The improvements and discussions should be of interest to those considering using GAMESS or other electronic structure codes to study large systems on large supercomputers.

Original languageEnglish (US)
Pages (from-to)1290-1296
Number of pages7
JournalJournal of Computational and Theoretical Nanoscience
Volume6
Issue number6
DOIs
StatePublished - Jun 1 2009
Externally publishedYes

Fingerprint

Electronic Structure
genes
Electronic structure
Genes
electronic structure
Gene
self consistent fields
Molecular electronics
supercomputers
Supercomputers
molecular electronics
Supercomputer
Molecular structure
parallel computers
Guess
Parallel Computers
Parallel Implementation
Cache
Perturbation Theory
iteration

Keywords

  • Blue Gene
  • Cray XT4
  • Gamess
  • MP2
  • Parallel
  • SCF

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Computational Mathematics
  • Electrical and Electronic Engineering

Cite this

Performance of electronic structure calculations on BG/L and XT4 computers. / Asadchev, Andrey; Bode, Brett M.; Gordon, Mark S.

In: Journal of Computational and Theoretical Nanoscience, Vol. 6, No. 6, 01.06.2009, p. 1290-1296.

Research output: Contribution to journalArticle

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