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Type: Artigo de periódico
Title: Técnicas de análise do perfil de execução e otimização de programas em química computacional
Title Alternative: Techniques for the execution profile analysis and optimization of computational chemistry programs
Author: Gomes, André S. P.
Martins, Lucimara R.
Vazquez, Pedro A. M.
Abstract: In this paper we review the basic techniques of performance analysis within the UNIX environment that are relevant in computational chemistry, with particular emphasis on the execution profile using the gprof tool. Two case studies (in ab initio and molecular dynamics calculations) are presented in order to illustrate how execution profiling can be used to effectively identify bottlenecks and to guide source code optimization. Using these profiling and optimization techniques it was possible to obtain significant speedups (of up to 30%) in both cases.
Subject: performance analysis
computational chemistry
ab initio and molecular dynamics calculations
Editor: Sociedade Brasileira de Química
Citation: Química Nova. Sociedade Brasileira de Química, v. 25, n. 3, p. 465-469, 2002.
Rights: aberto
Identifier DOI: 10.1590/S0100-40422002000300020
Date Issue: 1-May-2002
Appears in Collections:Unicamp - Artigos e Outros Documentos

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