Advances in Chemical Physics (Volume 136) by Stuart A. Rice PDF

By Stuart A. Rice

ISBN-10: 0471682322

ISBN-13: 9780471682325

Advances in Chemical Physics is the one sequence of references to be had that explores the leading edge of analysis in chemical physics. This sequence presents the chemical physics box with a discussion board for severe, authoritative reviews of advances in each zone of the self-discipline.

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Additional info for Advances in Chemical Physics (Volume 136)

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5, each processor is labled [i; j], referring to the particular chunk of [R; r1 ] for which it is responsible. However, communication is only between nearest neighbors; that is, processor (i; j) sends and receives data only from (i Æ 1; j) and (i; j Æ 1). 30 evelyn m. goldfield and stephen k. gray on a homogeneous system and (2) the parallelism is not too fine-grained. Under these conditions, it is relatively easy to distribute the wave packet such that load balance is nearly perfect. This method has been successfully applied for several systems including studies of the OH þ H2 [21] reaction and the decay of OH— CO entrance channel intermediates [54].

Chem. Phys. 105, 927 (1996). 6. R. Q. Chen and H. Guo, J. Chem. Phys. 105, 3569 (1996). 7. G. J. Kroes and D. Neuhauser, J. Chem. Phys. 105, 8690 (1996). 8. S. K. Gray, J. Chem. Phys. 96, 6543 (1992). 9. T. J. Park and J. C. Light, J. Chem. Phys. 85, 5870 (1986). 10. R. H. Bisseling, R. Kosloff, and J. Manz, J. Chem. Phys. 83, 993 (1985). 11. D. H. Zhang and J. Z. H. Zhang, J. Chem. Phys. 101, 3671 (1994). 12. K. M. Forsythe and S. K. Gray, J. Chem. Phys. 112, 2623 (2000). 13. A. Meijer, E. M. Goldfield, S.

Wait times are typically due to improper load balancing, which we discuss later. For a properly load-balanced program, ðtw Þi ¼ 0, and each processor spends the same amount of time on communication. Thus we have PE ¼ ts þ tp npðts þ tc Þ þ tp ð51Þ Thus it is clear that for a load-balanced program, PE can only approach unity if both the time spent in the serial portion of the code and the time spent in communication are small compared to the time spent in the parallel portion of the code. Additionally, good scaling with increasing the number of processors will occur only if, for each ðtp Þi , ðtp Þi ) ðtc Þi .

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Advances in Chemical Physics (Volume 136) by Stuart A. Rice

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