Too Many Active Orbitals?
N.Wilson at bham.ac.uk
Wed Jul 2 17:43:43 BST 2003
You are correct that this a 32bit/64bit issue. You have to be running a
64 bit version to be able to use more than 16 active orbitals.
The Matt wrote:
> I hope this isn't a FAQ, but I couldn't find the answer anywhere. I am
> trying to do a calculation that has succeeded before on 2002.3, but now
> fails on 2002.6. The job stops with:
> TOO MANY ACTIVE ORBITALS: 22 THIS VERSION ALLOWS 16
> I tracked this to src/mrci/ciinit.f, but I'm not sure on how to increase
> this. Is it one of those options in the configure process, or do I need
> to hack a common? If the hack, is it safe to do? Or is it a 32-bit
> limit (see below)?
> I am also puzzled why this job did work on .3 and not .6. Could this be
> due to .6 being on a 32-bit system (dual Xeon with 4 GB of memory) and
> the .3 on a 64-bit system (Alpha with 768 MB)? If so, are there other
> parameters I need to watch out for that kill on 32-bit?
> Thanks for any help,
> Matt Thompson
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