| Revue: | Quimica nova |
| Base de datos: | PERIÓDICA |
| Número de sistema: | 000199848 |
| ISSN: | 0100-4042 |
| Autores: | Gomes, Andre S.P1 Martins, Lucimara R Vazquez, Pedro A.M |
| Instituciones: | 1Universidade Estadual de Campinas, Instituto de Quimica, Campinas, Sao Paulo. Brasil |
| Año: | 2002 |
| Periodo: | May-Jun |
| Volumen: | 25 |
| Número: | 3 |
| Paginación: | 465-469 |
| País: | Brasil |
| Idioma: | Portugués |
| Tipo de documento: | Artículo |
| Enfoque: | Teórico, divulgación |
| Resumen en inglés | 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 |
| Disciplinas: | Química, Ciencias de la computación, Física y astronomía |
| Palabras clave: | Fisicoquímica y química teórica, Física atómica y molecular, Química computacional, Cálculos ab initio, Moléculas, Dinámica molecular |
| Keyword: | Chemistry, Computer science, Physics and astronomy, Physical and theoretical chemistry, Atomic and molecular physics, Computational chemistry, Ab-initio, Molecules, Molecular dynamics |
| Texte intégral: | Texto completo (Ver HTML) |
