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

[Daniel Leidert]

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.

Regards, Daniel