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Type: Artigo de periódico
Title: Techniques for the execution profile analysis and optimization of computational chemistry programs.
Author: Gomes, ASP
Martins, LR
Vazquez, PAM
Abstract: TECHNIQUES FOR THE EXECUTION PROFILE ANALYSIS AND OPTIMIZATION OF COMPUTATIONAL CHEMISTRY PROGRAMS, 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
Country: Brasil
Editor: Soc Brasileira Quimica
Citation: Quimica Nova. Soc Brasileira Quimica, v. 25, n. 3, n. 465, n. 469, 2002.
Rights: aberto
Date Issue: 2002
Appears in Collections:Unicamp - Artigos e Outros Documentos

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