Molecular conformation on the CM-5 by parallel two-level simulated annealing

Research output: Contribution to journalArticle

31 Citations (Scopus)

Abstract

In this paper, we propose a new kind of simulated annealing algorithm called two-level simulated annealing for solving certain class of hard combinatorial optimization problems. This two-level simulated annealing algorithm is less likely to get stuck at a non-global minimizer than conventional simulated annealing algorithms. We also propose a parallel version of our two-level simulated annealing algorithm and discuss its efficiency. This new technique is then applied to the Molecular Conformation problem in 3 dimensional Euclidean space. Extensive computational results on Thinking Machines CM-5 are presented. With the full Lennard-Jones potential function, we were able to get satisfactory results for problems for cluster sizes as large as 100,000. A peak rate of over 0.8 giga flop per second in 64-bit operations was sustained on a partition with 512 processing elements. To the best of our knowledge, ground states of Lennard-Jones clusters of size as large as these have never been reported before.

Original languageEnglish (US)
Pages (from-to)187-208
Number of pages22
JournalJournal of Global Optimization
Volume4
Issue number2
DOIs
StatePublished - Mar 1994
Externally publishedYes

Fingerprint

Molecular Conformation
simulated annealing
Simulated Annealing Algorithm
Simulated annealing
Simulated Annealing
Conformations
Lennard-Jones Potential
Lennard-Jones
Lennard-Jones potential
Potential Function
Combinatorial Optimization Problem
Minimizer
Ground State
Combinatorial optimization
Computational Results
Euclidean space
Likely
Ground state
Partition
Simulated annealing algorithm

Keywords

  • global optimization
  • Molecular conformation
  • parallel algorithms
  • simulated annealing

ASJC Scopus subject areas

  • Control and Optimization
  • Applied Mathematics
  • Global and Planetary Change
  • Management Science and Operations Research

Cite this

Molecular conformation on the CM-5 by parallel two-level simulated annealing. / Xue, Guoliang.

In: Journal of Global Optimization, Vol. 4, No. 2, 03.1994, p. 187-208.

Research output: Contribution to journalArticle

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