[Debichem-devel] Bug#580828: ghemical: Segmentation fault on running MOPAC energy calculation
daniel.leidert at wgdd.de
Thu May 13 13:36:17 UTC 2010
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
> On running ghemical from a terminal segfault occurs after the
> molecular coordinates are read in during a MOPAC energy calculation.
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?
-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Size: 198 bytes
Desc: Dies ist ein digital signierter Nachrichtenteil
More information about the Debichem-devel