Search of Molecular Ground State Via Genetic Algorithm: Implementation on a Hybrid Simd–Mimd Platform

N. Pucello, M. Rosati, G. D'Agostino, F. Pisacane, V. Rosato and M. Celino ()
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N. Pucello: ENEA, Ente per le Nuove Tecnologie, l'Energia e l'Ambiente, C. R. Casaccia, Dipartimento Innovazione, Divisione Nuovi Materiali, C. P. 2400 - 00100 Roma A. D., Italy
M. Rosati: ENEA, Ente per le Nuove Tecnologie, l'Energia e l'Ambiente, C. R. Casaccia, Dipartimento Innovazione, Divisione Nuovi Materiali, C. P. 2400 - 00100 Roma A. D., Italy
G. D'Agostino: ENEA, Ente per le Nuove Tecnologie, l'Energia e l'Ambiente, C. R. Casaccia, Dipartimento Innovazione, Divisione Nuovi Materiali, C. P. 2400 - 00100 Roma A. D., Italy
F. Pisacane: ENEA, Ente per le Nuove Tecnologie, l'Energia e l'Ambiente, C. R. Casaccia, Dipartimento Innovazione, Divisione Nuovi Materiali, C. P. 2400 - 00100 Roma A. D., Italy
V. Rosato: ENEA, Ente per le Nuove Tecnologie, l'Energia e l'Ambiente, C. R. Casaccia, Dipartimento Innovazione, Divisione Nuovi Materiali, C. P. 2400 - 00100 Roma A. D., Italy
M. Celino: ENEA, Ente per le Nuove Tecnologie, l'Energia e l'Ambiente, C. R. Casaccia, HPCN Project C. P. 2400 - 00100 Roma A. D., Italy

International Journal of Modern Physics C (IJMPC), 1997, vol. 08, issue 02, 239-252

Abstract: A genetic algorithm for the optimization of the ground-state structure of a metallic cluster has been developed and ported on a SIMD–MIMD parallel platform. The SIMD part of the parallel platform is represented by a Quadrics/APE100 consisting of 512 floating point units, while the MIMD part is formed by a cluster of workstations. The proposed algorithm is composed by a part where the genetic operators are applied to the elements of the population and a part which performs a further local relaxation and the fitness calculation via Molecular Dynamics. These parts have been implemented on the MIMD and on the SIMD part, respectively. Results have been compared to those generated by using Simulated Annealing.

Keywords: Genetic Algorithm; Optimization; Molecular Dynamics; Parallel Computer (search for similar items in EconPapers)
Date: 1997
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DOI: 10.1142/S0129183197000217

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