direct vs. in core vs. disk i/o computations
Ludger Palm
Ludger.Palm at lrz-muenchen.de
Thu Sep 5 15:47:49 BST 2002
Dear Molpro community,
I understand that Molpro may store the two-electron integrals on
disk or that it may do a "direct" computation by computing these
integrals again in every SCF/MCSCF computation.
On a machine with big memory, I might wish to compute these integrals
only once, but not write them to disk. Instead I could and would like
to keep all the integrals in memory.
Can this be done with Molpro 2002.3 on an IBM Power4 computer?
If yes, how is it done?
--
With best regards
Mit freundlichen Gruessen
Ludger Palm
Dr. Ludger Palm | Phone: +(0)89-289-28792
Leibniz-Rechenzentrum der | Fax: +(0)89-2809460
Bayerischen Akademie der Wissenschaften | Email: palm at lrz.de
- High Performance Computing Group - |
Barer Strasse 21 |
80333 Muenchen | WWW: http://www.lrz.de
Germany | Hotline: +(0)89-289-28800
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