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

By Stuart A. Rice

Advances in Chemical Physics is the one sequence of references to be had that explores the innovative of study in chemical physics. This sequence offers the chemical physics box with a discussion board for serious, authoritative reviews of advances in each quarter of the self-discipline.

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H. B. Wang, W. H. Thompson, and W. H. Miller, J. Phys. Chem. A 102, 9372 (1998). 38. S. L. Mielke, G. C. Lynch, D. G. Truhlar, and D. W. Schwenke, Chem. Phys. Lett. 216, 441 (1993). 39. D. H. Zhang and J. Z. H. Zhang, J. Chem. Phys. 110, 7622 (1999). 40. D. M. Medvedev, E. M. Goldfield, and S. K. Gray, Comput. Phys. Commun. 166, 94 (2005). 41. S. Borowski and T. Kluner, Chem. Phys. 304, 51 (2004). 42. A. Meijer, Comput. Phys. Commun. 141, 330 (2001). 43. A. Lagana, S. Crocchianti, A. Bolloni, V.

Schematic of distribution of the wave packet over the nodes and the communication pattern for the hybrid OpenMP/MPI method. The wave packet is distributed over four nodes, each of which contains four processors. All of the communication is handled by the shaded processors; the other processors are simultaneously performing computations. Note that there is only nearestneighbor communication between nodes. approach. 9 GB. The solid line represents ideal speed-up: t1 =tn ¼ n, where n is the number of processors, t1 is the wall clock time for a one processor run, and tn is the wall clock time for the same run on n processors.

Depending on the parallelization scheme, these numbers can be 0, 1, or 2. In particular, sR is equal to 0 when there is no parallelization over R, is equal to 1 when R grid is parallelized over just two nodes, and is equal to 2 in all other cases. s1 is defined in a similar way. Good scaling as a function of the total number of processors occurs when Eq. (53) is small. In this case, even though all the processors in the node perform the local part of the computation simultaneously, most of the time is still spent in the local part, and near perfect scaling is achieved.

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