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

Peicho Petkov peicho.petkov at gmail.com
Mon May 27 18:43:02 CEST 2019

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,
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