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Article
A Novel Approach to Parallel Coupled Cluster Calculations:  Combining Distributed and Shared Memory Techniques for Modern Cluster Based Systems
Journal of Chemical Theory and Computation
  • Ryan M. Olson, Iowa State University
  • Jonathan Lee Bentz, Iowa State University
  • Ricky A. Kendall, Iowa State University
  • Michael Schmidt, Iowa State University
  • Mark S. Gordon, Iowa State University
Document Type
Article
Disciplines
Publication Version
Published Version
Publication Date
5-1-2007
DOI
10.1021/ct600366k
Abstract

A parallel coupled cluster algorithm that combines distributed and shared memory techniques for the CCSD(T) method (singles + doubles with perturbative triples) is described. The implementation of the massively parallel CCSD(T) algorithm uses a hybrid molecular and “direct” atomic integral driven approach. Shared memory is used to minimize redundant replicated storage per compute process. The algorithm is targeted at modern cluster based architectures that are comprised of multiprocessor nodes connected by a dedicated communication network. Parallelism is achieved on two levels:  parallelism within a compute node via shared memory parallel techniques and parallelism between nodes using distributed memory techniques. The new parallel implementation is designed to allow for the routine evaluation of mid- (500−750 basis function) to large-scale (750−1000 basis function) CCSD(T) energies. Sample calculations are performed on five low-lying isomers of water hexamer using the aug-cc-pVTZ basis set.

Comments

The following article appeared in Journal of Chemical Theory and Computation 3 (2007): and may be found at doi:10.1021/ct600366k.

Rights
Copyright 2007 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
Copyright Owner
American Chemical Society
Language
en
File Format
application/pdf
Citation Information
Ryan M. Olson, Jonathan Lee Bentz, Ricky A. Kendall, Michael Schmidt, et al.. "A Novel Approach to Parallel Coupled Cluster Calculations:  Combining Distributed and Shared Memory Techniques for Modern Cluster Based Systems" Journal of Chemical Theory and Computation Vol. 3 Iss. 4 (2007) p. 1312 - 1328
Available at: http://works.bepress.com/mark_gordon/317/