TECHNIQUES FOR THE EXECUTION PROFILE ANALYSIS AND OPTIMIZATION OF COMPUTATIONAL CHEMISTRY PROGRAMS

n 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 o...

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Bibliographic Details
Published in:Química nova 2002-05, Vol.25
Main Authors: Severo Pereira Gomes, André, Vazquez, Pedro A. M., Martins, Lucimara R.
Format: Article
Language:Portuguese
Subjects:
Chemical Sciences
or physical chemistry
Theoretical and
Online Access:Get full text
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Summary:n 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.
ISSN:0100-4042
1678-7064
DOI:10.1590/S0100-40422002000300020