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Unrecognized value of INTERACTION.
Posted: Thu Mar 19, 2015 4:40 pm
by Kolodziejczyk
I am trying to run benzine calculations. I prepared wavefunction from gaussian 03. The molecule is benzine. And after running CASINO i get this error Unrecognized value of INTERACTION.
Re: Unrecognized value of INTERACTION.
Posted: Thu Mar 19, 2015 4:43 pm
by Mike Towler
So what's the value of the keyword 'interaction' in your input file?
Re: Unrecognized value of INTERACTION.
Posted: Thu Mar 19, 2015 4:46 pm
by Kolodziejczyk
I don't have such keyword in my input file. I am using exactly the same input I was using for test on different molecule. I just changed number of electrons. The other molecule is working fine.
Re: Unrecognized value of INTERACTION.
Posted: Thu Mar 19, 2015 4:52 pm
by Mike Towler
OK - then I need a proper bug report please.
Send me the full set of input files you're using, and let me know the precise version number of the code (it will state this in the
header of the output file - unless your error message is the output from the runqmc script, in which case there might not be an output file). The version number is also in the file VERSION in the base directory of the CASINO distribution.
Re: Unrecognized value of INTERACTION.
Posted: Thu Mar 19, 2015 5:01 pm
by Kolodziejczyk
I have got VERSION="v2.12.1 (7 March 2013)" and there is no output file.
I sent you files via PM
Re: Unrecognized value of INTERACTION.
Posted: Thu Mar 19, 2015 5:15 pm
by Mike Towler
Look, I don't mean to be rude, but despite you're saying otherwise not only does your input file contain the keyword 'interaction':
Code: Select all
interaction : coulomb* #*! Interaction type (Text)
but it defines an '
Unrecognized value of interaction' i.e. coulomb* - which should be coulomb. Lose the asterisk. I don't know how much clearer you want the error message to be?
And -- the referee will probably pick you up on this -- shouldn't that be 'benzene'?
You might also want to upgrade to the current beta version of CASINO (as recommended on the Download site). 2.12.1 is two years out of date..
Re: Unrecognized value of INTERACTION.
Posted: Thu Mar 19, 2015 5:19 pm
by Kolodziejczyk
My bad. I was checking all the time wrong input file. I can see it now
Thank you for your help
Re: Unrecognized value of INTERACTION.
Posted: Thu Mar 19, 2015 5:21 pm
by vallico
Don't worry - it will only have caused another ten users to block annoying notifications from the CASINO forum.
