[gmx-developers] Use of SVE in GROMACS

Szilárd Páll pall.szilard at gmail.com
Fri Oct 9 11:50:06 CEST 2020

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?


> 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.


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