NDLI: Performance and implementation of distributed data CPHF and SCF algorithms

Content Provider	IEEE Xplore Digital Library
Author	Alexeev, Y. Schmidt, M.W. Windus, T.L. Gordon, M.S. Kendall, R.A.
Copyright Year	2002
Description	Author affiliation: Ames Lab., Iowa State Univ., Ames, IA, USA (Alexeev, Y.; Schmidt, M.W.)
Abstract	This paper describes a novel distributed data parallel self consistent field (SCF) algorithm and the distributed data coupled perturbed Hartree-Fock (CPHF) step of an analytic Hessian algorithm. The distinguishing features of these algorithms are: (a) columns of density and Fock matrices are distributed among processors, (b) pairwise dynamic load balancing and an efficient static load balancer were developed to achieve a good workload, and (c) network communication time is minimized via careful analysis of data flow in the SCF and CPHF algorithms. By using a shared memory model, novel work load balancers, and improved analytic Hessian steps, we have developed codes that achieve superb performance. The performance of the CPHF code is demonstrated on a large biological system.
Sponsorship	IEEE Comput. Soc. Task Force on Cluster Comput. (TFCC)
Starting Page	135
Ending Page	142
File Size	362566
Page Count	8
File Format	PDF
ISBN	0769520669
DOI	10.1109/CLUSTR.2002.1137738
Language	English
Publisher	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Publisher Date	2002-09-26
Publisher Place	USA
Access Restriction	Subscribed
Rights Holder	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Subject Keyword	Chemistry Chemicals Clustering algorithms Games Distributed computing Algorithm design and analysis Wave functions Data models Concurrent computing Postal services
Content Type	Text
Resource Type	Article

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