[Columbus] cidrtfl and parallel CI
Andy Young
andy314159pi at yahoo.com
Tue Aug 30 11:26:22 EDT 2005
Hello COLUMBUS users/developers,
I spoke with Prof. Muller at the meeting about which
cidrtfl file should be used for the parallel CI (i.e.
should it be from CIDRTMS.X or from CIDRT.X.) I
believe that he pointed out that they should not
differ if the same input is used. For the two lowest
states of a no symmetry molecule, I'm getting 2
different cidrtfl files. The one from CIDRT.X will
work with the parallel CI but not with the CIGRD.X.
The one from CIDRTMS.X won't work with the parallel CI
but will work with the CIGRD.X. If I try to piece
together a run in which the parallel CI runs with the
cidrtfl from CIDRT.X and then the CIGRD.X runs from
the cidrtfl from CIDRTMS.X, then I get a core dump.
If there are any comments or help that would be great.
I can post the input files and the cidrtfl files or
email them to you on request. I have been running
COLUMBUS.5.9.
Thanks,
Andy
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