[gmx-developers] segfault in mdlib/qmmm.c

[Åke Sandgren]

On Thu, 2009-11-19 at 20:55 +0100, Åke Sandgren wrote:
> Hi!
> 
> I have an input set that makes gromacs segfault in qmmm.c when compiled
> for mpi.
> The segfault is in init_QMrec on the
> qm->nelectrons       += mtop->atomtypes.atomnumber[atom->type];
> atomnumber is NULL.
> 
> Where is the bug? On that line or somewhere else?
> I.e. is it a bug that it is NULL or that it isn't protected against that
> possibility?

Maybe the
  /* communication for mtop->atomtypes is missing here */
line in gmxlib/mvdata.c in bcast_ir_mtop is a hint...

-- 
Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden
Internet: ake at hpc2n.umu.se   Phone: +46 90 7866134 Fax: +46 90 7866126
Mobile: +46 70 7716134 WWW: http://www.hpc2n.umu.se