Porting of an empirical tight-binding Molecular Dynamics code on MIMD platforms

Abstract

A Molecular Dynamics code, utilized for the study of atomistic models of metallic nanostructured materials, has been ported on MIMD platforms by means of the PVM message passing libraries. The nanostructured materials represent a challenging problem for the parallelization strategies due to their intrinsic dishomogeneity and to the slow relaxation toward the equilibrium configuration. The interaction potential, derived from the second moment approximation of a tight-binding Hamiltonian, the Parrinello-Rahman-Nosé and the VI order predictor-corrector Gear algorithms are implemented efficiently in the parallel code. The parallelization strategies utilized and the molecular dynamics code are described in detail. Benchmarks on several MIMD platforms allow performances evaluation and future improvements.