[gmx-developers] Use of SVE in GROMACS

[Szilárd Páll]

On Fri, Oct 9, 2020 at 11:29 AM Berk Hess <hess at kth.se> wrote:
>
> On 2020-10-09 11:20, Szilárd Páll wrote:
> > On Wed, Oct 7, 2020 at 4:28 PM Guido Giuntoli <guido.giuntoli at huawei.com> wrote:
> >> The non-bonded benchmark you suggested looks very convenient, as I can understand it correctly it does not require any data IO and the initial conditions of the problem are generated using the command line parameters, is that correct?
> > Correct.
> >
> >> With this benchmark I see most of the computing time in nbnxm_kernel_ElecEw_VdwLJCombGeom_F_4xm which calls kernel_outer.h and this last to kernel_inner.h. The idea of implementing this through includes is for avoiding function call overhead?
> > We generate a large number of branching-free flavors of the nonbonded
> > kernels and separating the source inner / outer loops helps code
> > generation using the preprocessor by introducing modularity.
> Includes instead of function calls are to avoid function call overhead
> and long argument lists.

Is there a concern that the inline decl specifier ever ignored?

--
Szilárd

> It would be nicer to do this using templating,
> but then we need to be 100% sure that the compiler inlines the code.
>
> We would also like to template the outer loop, but preprocessing allows
> conditional declaration of variables, which templating does not.
>
> /Berk
> >
> > Cheers,
> > --
> > Szilárd
>
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