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Parallel calculations of quasiclassical rate constants: the H + H2 reaction

✍ Scribed by Antonio Laganà; Ernesto Garcia; Jesus Mateos

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
633 KB
Volume
176
Category
Article
ISSN
0009-2614

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✦ Synopsis

To calculate atom-diatom quasiclassical rate constants at different translational and rotational temperatures for hydrogen atoms reacting with vibrationally excited hydrogen molecules, we have integrated about 10' trajectories. The most practical way of carrying out such a large calculation was to restructure the program IO run on a parallel computer. The program restructuring for a few-processor shared-memory parallel computer led to a significant reduction ofthe computer time because of the possibility of coupling spatial and temporal parallel speedups. However, in view of carrying out more extended calculations to evaluate detailed cross sections on a wide range of collision energies, we have performed test runs also on a distrrbuted-memory parallel computer.

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