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cryos / avogadro

Avogadro 1 is not under active development, the repository was archived in September 2021. Development of Avogadro 2 is being done at https://github.com/openchemistry/avogadrolibs. Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
http://avogadro.cc/
GNU General Public License v2.0
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Crash when opening in-progress multistep Gaussian log #864

Closed Diazonium closed 7 years ago

Diazonium commented 7 years ago

Ok, so I have ran into a crash when I tried to open the log file of a Gaussian run, that is still in progress. The job is a multistep job, first there is a regular Opt Freq job, than after that an NMR calculation. I have attached a short version of the gaussian input file. The Opt Freq part has completed, so I wanted to open the log, to look at the finished structure, but Avogadro crashes when I try to open it. I am reluctant to publicly upload the exact log file that causes a crash due to the asinine policies of the Gaussian devs, but if someone needs it to reproduce, I can send the log privately. catalyst_opt_freq_SS_NMR_SMD_CHCl3.txt

PS. : I am using Avogadro 1.1.1, but looking at the release notes for 1.2, I see no crash fixes, so this should also happen in 1.2.

ghutchis commented 7 years ago

Can you try 1.2? There are a lot of fixes that aren't itemized.

I'd really need the exact log file to debug.

Diazonium commented 7 years ago

I guess you are right. I cannot reproduce this using 1.2.