By Stuart A. Rice
Advances in Chemical Physics is the one sequence of references on hand that explores the leading edge 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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Extra resources for Advances in Chemical Physics (Volume 136)
The range of j depends on K since K j jmax , where jmax is the largest value of j in the internal rotational basis. Suppose, for example, that the J ¼ 40 and jmax ¼ 79 is a case where both even and odd js are included in the basis (no homonuclear symmetry). There will be 80 angular basis functions for K ¼ 0 and only 40 for K ¼ 40. The amount of work each processor does scales as the mth power of the number of angular basis function, where 1 m 2 . Thus processor 0 will have between 2 and 4 times more work to perform as processor 40.
The use of the two separate arrays is needed to avoid having to synchronize the threads. Moreover, if the communication part finishes before the local part, the master thread joins the other threads in the computation of the local part. 32 evelyn m. goldfield and stephen k. gray The shared memory OpenMP library is used for parallelization within each node. The evaluation of the action of potential energy, rotational kinetic energy, and r2 kinetic energy are local to each node. These local calculations are performed with the help of a task farm.
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. The shape of this speed-up curve is typical for this method but the particulars will vary depending on many factors. Deviations from ideal speed-up occur when communication time becomes comparable to the computation time. Note that for n 16, on Fig. 9, the processors are all on one node and there is Figure 9.