direct vs. in core vs. disk i/o computations
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
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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