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

[Daniel Leidert]

Am Samstag, den 08.05.2010, 22:01 +0000 schrieb Bill Gunn:

> Segfault only occurs for MOPAC QM calculations not for MPQC ab initio
> QM calculations. Suggests that problem is with libmopac7-1gf library
> module.
> 
> On running ghemical from a terminal segfault occurs after the
> molecular coordinates are read in during a MOPAC energy calculation.

Hello Bill,

I forwarded your problem to the upstream author. Please send us:

- the (input) file containing the molecule that causes the crash
- what exactly is the calculation that fails?
- does it fail immediately or later?

http://www.bioinformatics.org/pipermail/ghemical-devel/2010-May/000881.html

Regards, Daniel
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