In this paper we describe the parallelization of a molecular dynamics code, based on a Tight-Binding Hamiltonian, on a DMMP parallel platform. The data-parallel implementation has been carried out within the HPF framework, and tested on IBM SP2 architectures. The integration of an optimized parallel library routine (PESSL) for the full diagonalization of large symmetric matrices is also described. The scalability of this approach, the performance of the parallel code and that of the PESSL routine are shown. © Springer-Verlag Berlin Heidelberg 1998.
Parallel tight-binding molecular dynamics code based on integration of HPF and optimized parallel libraries
Rosato V.;Celino M.
1998
Abstract
In this paper we describe the parallelization of a molecular dynamics code, based on a Tight-Binding Hamiltonian, on a DMMP parallel platform. The data-parallel implementation has been carried out within the HPF framework, and tested on IBM SP2 architectures. The integration of an optimized parallel library routine (PESSL) for the full diagonalization of large symmetric matrices is also described. The scalability of this approach, the performance of the parallel code and that of the PESSL routine are shown. © Springer-Verlag Berlin Heidelberg 1998.File in questo prodotto:
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