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Re^4: Can I run cc-pVTZ using Firefly v7.1?

Thomas Patko
tpatko@gmail.com


Hello Gordon:

Your last reported error would not seem to be related to loading external basis sets and in fact may not necessarily be related to using FiCO either.

I have some questions that might help better isolate the root of your problem:

1) Can you run Firefly jobs that do not require loading external basis sets from a command line without any problems?  If so, what execution string works properly for you?  Can you run Firefly jobs that do not require loading external basis sets using FiCO?  What are your FiCO options/configuration used?

2) Are you running on a single node machines or running on a cluster?  I assume that you have already double-checked that all of your MPI binding and P2P settings properly configured.  This is fairly well documented in the online READMES.

http://classic.chem.msu.su/gran/gamess/bindings.html

http://classic.chem.msu.su/gran/gamess/p2p.html

3) It seems that permissions are more stringently enforced with Windows 7 than many previous versions.  You can try to create a a subdirectory of a directory that you know 100% that you own and should have full read write priveleges such as C:\Users\$USER\.....  If you put the firefly binary, external basis set, scratch directory all within such a subdirectory then it would seem that you know 100% that this is not the issue.  Obviously this is a rather bad idea for productions runs, but might be helpful for diagnostic purposes.

Dear Pasquale:

It might be good to have FiCO drop all of configurations/options selected by the user into a text file so that this can be passed along for diagnostic/troubleshooting purposes.

Cheers,

Thomas

On Fri Mar 12 '10 11:51pm, Pasquale Morvillo wrote
--------------------------------------------------
>On Fri Mar 12 '10 12:05pm, Gordon wrote
>---------------------------------------
>>Hello Pavel,

>>I appreciate your help very much.  Have followed your instructions, and am now trying to work out how to get FiCo GUI running without errors!

>Let me know which problem (error) you have with FiCo and I will try to help you!
>External basis set file need to be loaded in the settings section and this is equivalent to the -b
>command line ooption.

>Regards
>
>
>Pasquale Morvillo (FiCo developer)


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