A Study of the Porting on Simd and Mimd Machines of a Single Centre Expansion Code to Treat Electron Scattering from Polyatomic Molecules

  • F. A. Gianturco
  • N. Sanna
  • R. Sarno

Abstract

We report an application of a new computational treatment of the scattering processes which occur in the collision of electrons with polyatomic non-linear targets. We focus our attention on one of the most time-consuming parts of our set of codes, the Single Center Expansion of the bound wavefunction, thus developing a parallel code to solve the huge computational task needed to describe larger molecular targets, that are out of reach for any computational serial code. The methods and models adopted for the porting of the code on parallel machines are shown and a comparison of performances for each of them on SIMD and MIMD architectures will also be reported.

Keywords

Domain Decomposition Methane Molecule Parallel Code Angular Integration Intrinsic Load 
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Copyright information

© Springer Science+Business Media New York 1995

Authors and Affiliations

  • F. A. Gianturco
    • 1
  • N. Sanna
    • 2
  • R. Sarno
    • 3
  1. 1.Department of ChemistryThe University of Rome, Cittá UniversitariaRomeItaly
  2. 2.CASPURThe University of Rome, Cittá UniversitariaRomeItaly
  3. 3.INFN, Sezione di Roma IThe University of Rome, Cittá UniversitariaRomeItaly

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