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

[Åke Sandgren]

On Fri, 2009-11-20 at 07:14 +1100, Mark Abraham wrote:
> Åke Sandgren wrote:
> > 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?
> 
> It seems from the usage of do_atomtypes in src/gmxlib/tpxio.c that it 
> should never be NULL.
> 
> > Maybe the
> >   /* communication for mtop->atomtypes is missing here */
> > line in gmxlib/mvdata.c in bcast_ir_mtop is a hint...
> 
> Indeed, sounds a likely suspect.

Well in 4.0.5 there are a couple of situations it could still be NULL in
do_atomtypes.
1) file_version <= 25
2) file_version > 25 && !bRead