[Debichem-devel] Bug#580828: ghemical: Segmentation fault on running MOPAC energy calculation

[Michael Banck]

reassign 580828 libmopac7-1gf
retitle 580828 libmopac7-1gf: Segmentation fault in lm7_ini_full_xyz()
thanks

Hi,

On Fri, Oct 05, 2012 at 11:26:15AM +0200, Daniel Leidert wrote:
> Am Donnerstag, den 04.10.2012, 16:47 -0700 schrieb Nicholas Breen:
> > On Fri, Oct 05, 2012 at 12:55:04AM +0200, Michael Banck wrote:
> > > On Sat, May 15, 2010 at 09:27:34PM -0400, Bill Gunn wrote:
> > > > It crashes with any molecular geometry I have tried either imported or
> > > > drawn in ghemical.  I attach two example files I have tested.
> > > 
> > > I can reproduce this, albeit only on amd64 not on i386 (Debian stable
> > > both).  Can somebody reproduce this on 64bit on Debian testing or
> > > unstable?
> > > 
> > > 1. start ghemical
> > > 2. switch to Draw
> > > 3. Draw one carbon
> > > 4. Compute->Setup, switch to all QM
> > > 5. Compute->Energy 
> > 
> > Following those steps, I cannot reproduce the crash on my amd64/sid system:
> > 
> > Changed the Setup for calculations (setup = allqm, engine = eng1_qm_mopac : MOPAC7 / MNDO).
> > Calculating Energy (setup = allqm, engine = eng1_qm_mopac : MOPAC7 / MNDO).
> > Energy = -11447.07446209 kJ/mol
> > 
> > (program continues normally, no errors)
> 
> Ditto here. I also tried to emulate i386 behaviour via 'linux32' but
> still no crash.

Cool. Even if ghemical seems to be the only caller of that routine right
now, it crashes in libmopac7-1gf so reassigning there.

Can you maybe try to install the old libmopac7-1gf_1.15-4 from squeeze
(if that installs fine still) and see whether you can reproduce it with
that?   Installing the testing/unstable version on stable does not
work due to missing dependencies.


Michael