[gmx-developers] Use of SVE in GROMACS

[Szilárd Páll]

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.

Cheers,
--
Szilárd