An High Performance Fortran implementation of a Tight-Binding Molecular Dynamics simulation

Molecular Dynamics simulations in the Tight-Binding approach allow the stud y of the ionic and electronic structures of semiconductors, The Tight-Bindi ng codes are characterized by inhomogeneous data distribution and require t he repeated diagonalization of a large sparse matrix to compute the whole b ody of its eigenvalues and eigenvectors. We describe the porting of this co de on a parallel computer: we show the parallelization strategy for both th e Molecular Dynamics part of the code and for the diagonalization needed at each time step. The parallelization has been carried out within the High P erformance Fortran (HPF) environment, and tested on IBM SP architectures. T he integration of optimized parallel mathematical routines is also describe d. (C) 1999 Elsevier Science B.V. All rights reserved.