An high performance Fortran implementation of a Tight-Binding Molecular Dynamics simulation

Abstract

Molecular Dynamics simulations in the Tight-Binding approach allow the study of the ionic and electronic structures of semiconductors. The Tight-Binding codes are characterized by inhomogeneous data distribution and require the repeated diagonalization of a large sparse matrix to compute the whole body of its eigenvalues and eigenvectors. We describe the porting of this code on a parallel computer: we show the parallelization strategy for both the Molecular Dynamics part of the code and for the diagonalization needed at each time step. The parallelization has been carried out within the High Performance Fortran (HPF) environment, and tested on IBM SP architectures. The integration of optimized parallel mathematical routines is also described.