dorsal/arxiv
View SchemaParallel computing for 4-atomic molecular dynamics calculations
| Authors | Renat A. Sultanov, Mark Nordby, Dennis Guster |
|---|---|
| Categories | |
| ArXiv ID | physics/0602025 |
| URL | https://arxiv.org/abs/physics/0602025 |
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 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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"abstract": "We report the results of intensive numerical calculations for four atomic\nH2+H2 energy transfer collision. A parallel computing technique based on\nLAM/MPI functions is used. In this algorithm, the data is distributed to the\nprocessors according to the value of the momentum quantum number J and its\nprojection M. Most of the work is local to each processor. The topology of the\ndata communication is a simple star. Timings are given and the scaling of the\nalgorithm is discussed. Two different recently published potential energy\nsurfaces for the H2-H2 system are applied. New results obtained for the state\nresolved excitation-deexcitation cross sections and rates valuable for\nastrophysical applications are presented. Finally, more sophisticated\nextensions of the parallel code are discussed.",
"arxiv_id": "physics/0602025",
"authors": [
"Renat A. Sultanov",
"Mark Nordby",
"Dennis Guster"
],
"categories": [
"physics.chem-ph",
"physics.comp-ph"
],
"title": "Parallel computing for 4-atomic molecular dynamics calculations",
"url": "https://arxiv.org/abs/physics/0602025"
},
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