Parallel computing for 4-atomic molecular dynamics calculations

Details Parallel computing for 4-atomic molecular dynamics calculations Parallel computing for 4-atomic molecular dynamics calculations

2006-02-03

arxiv.org/abs/physics/0602025v1

Physics

Chemical Physics

9 pages, 7 figures

Scientific paper

We report the results of intensive numerical calculations for four atomic H2+H2 energy transfer collision. A parallel computing technique based on LAM/MPI functions is used. In this algorithm, the data is distributed to the processors according to the value of the momentum quantum number J and its projection M. Most of the work is local to each processor. The topology of the data communication is a simple star. Timings are given and the scaling of the algorithm is discussed. Two different recently published potential energy surfaces for the H2-H2 system are applied. New results obtained for the state resolved excitation-deexcitation cross sections and rates valuable for astrophysical applications are presented. Finally, more sophisticated extensions of the parallel code are discussed.

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