[gmx-developers] t_atoms with domain decomposition

Vedran Miletić vedran at miletic.net
Thu Sep 1 14:06:33 CEST 2016

Hi again,

any thoughts on how to get atom elem when DD is used?


On 08/03/2016 06:06 PM, Vedran Miletić wrote:
> Hi,
> I am trying to make our code for disulfide bond exchange work with
> domain decomposition (DD). If I understand DD correctly, each MPI rank
> has a copy of gmx_mtop_t and a its own gmx_localtop_t.
> How would one access elem from t_atoms using just data from
> gmx_localtop_t? Am I supposed to use ga2la_get() on data from
> gmx_mtop_t? As far as I can see, it is only used in DD code itself.
> Also, is there la2ga_*() in some form?
> Thanks,
> Vedran

Vedran Miletić

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