[gmx-developers] t_atoms with domain decomposition

Vedran Miletić vedran at miletic.net
Wed Aug 3 18:06:27 CEST 2016


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?


Vedran Miletić

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