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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