Table [] compares of the vanilla version of DL_POLY on the XT4 and XE6 with DL_POLY with an optimised version of the routine ewald_spme_forces. This evaluates the reciprocal space contribution to the Ewald energy and forces, and uses the SPME algorithm [Darden et al., J. Chem. Phys., 103, 19, (1995)]. A small decrease in timings can be observed with the Opt ewald version.
In the next table [], as before with link_cell_pairs, I show the percentage speed up due to the optimised code. In this case no improvement is found for the 16 processes run, but in all other cases there is a small improvement a with a peak of 13 less time for the 256 processes run.
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Valène Pellissier 2011-08-24