Minimizing the Lennard-Jones potential function on a massively parallel computer

G. L. Xue, R. S. Maier, J. B. Rosen

Research output: Chapter in Book/Report/Conference proceedingConference contribution

10 Scopus citations

Abstract

The Lennard-Jones potential energy function arises in the study of low-energy states of proteins and in the study of cluster statics. This paper presents a mathematical treatment of the potential function, deriving lower bounds as a function of the cluster size, in both two and three dimensional configurations. These results are applied to the minimization of a linear chain, or polymer, in two-dimensional space to illustrate the relationship between energy and cluster size. An algorithm is presented for finding the minimum-energy lattice structure in two dimensions. Computational results obtained on the CM-5, a massively parallel processor, support a mathematical proof showing an essentially linear relationship between minimum potential energy and the number of atoms in a cluster. Computational results for as many as 50000 atoms are presented. This largest case was solved on the CM-5 in approximately 40 minutes at an approximate rate of 1.1 32-bit gigaflops.

Original languageEnglish (US)
Title of host publicationProceedings of the 6th International Conference on Supercomputing, ICS 1992
PublisherAssociation for Computing Machinery
Pages409-416
Number of pages8
ISBN (Electronic)0897914856
DOIs
StatePublished - Aug 1 1992
Externally publishedYes
Event6th International Conference on Supercomputing, ICS 1992 - Washington, United States
Duration: Jul 19 1992Jul 24 1992

Publication series

NameProceedings of the International Conference on Supercomputing
VolumePart F129617

Other

Other6th International Conference on Supercomputing, ICS 1992
CountryUnited States
CityWashington
Period7/19/927/24/92

ASJC Scopus subject areas

  • Computer Science(all)

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