Parallel computing for 4atomic molecular dynamics calculations
Abstract
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 H2H2 system are applied. New results obtained for the state resolved excitationdeexcitation cross sections and rates valuable for astrophysical applications are presented. Finally, more sophisticated extensions of the parallel code are discussed.
 Publication:

arXiv eprints
 Pub Date:
 February 2006
 DOI:
 10.48550/arXiv.physics/0602025
 arXiv:
 arXiv:physics/0602025
 Bibcode:
 2006physics...2025S
 Keywords:

 Physics  Chemical Physics;
 Physics  Computational Physics
 EPrint:
 9 pages, 7 figures