[gmx-developers] gromacs-2019.2 - segmentation fault when -ddorder is set to pp_pme

[Paul Bauer]

Hello,
can you open an issue on redmine.gromacs.org for this, with an input that
causes the crash and the command line?

Thanks
Paul

On Mon, 27 May 2019, 18:43 Peicho Petkov, <peicho.petkov at gmail.com> wrote:

> Dear Gromacs developers,
>
> I received segmentation violation when running a simulation with gromacs
> 2019.2 and option -ddorder pp_pme.
> For debugging purposes I used 2 mpi ranks simulation with
> -ddorder pp_pme -npme 1
> and the SIGSEG apeared at
> domdec.cpp: 892 -> while (sim_nodeid > dd->comm->pmenodes[i])
> looking at the source some lines above I found the condition
> if(dd->comm->pmenodes==nullptr) and
> it turned out that the pointer dd->comm->pmenodes is not initialized yet
> (in the pp_pme case).
> It was fixed after adding
>  comm->pmenodes = nullptr;
> in function static gmx_domdec_comm_t *init_dd_comm()
>
> Are the considerations above correct or not?
>
> Best regards,
> Peicho.
>
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