Too Many Active Orbitals?
thompsma at colorado.edu
Wed Jul 2 17:33:47 BST 2003
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,
"And isn't sanity really just a one-trick pony, anyway? I mean,
all you get is one trick, rational thinking, but when you're good
and crazy, ooh ooh ooh, the sky's the limit!" -- The Tick
The Matt -- http://ucsub.colorado.edu/~thompsma/
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