Re: CCL:GAMESS on a PARAGON
Hi,
There is a copy of GAMESS (Iowa State) running on the
Paragon at San Diego Supercomputer Center. Maybe someone at
SDSC can give you the benefit of their experience.
Do any of the simple (RHF single point, RHF optimization, etc.)
test input decks run or does the calculation not even make it this far?
I have not used the SDSC Paragon in a couple of months, but the last time we
did I noticed problems with the effective core potential code (all-electron
runs seemed fine). Our ECP calcs. would actually launch and do the set-up
and then bomb in the ECP portion of the code.
I think our problem was due to compiler optimization levels in the
various ECP source modules which seem sensitive to this parameter. I do know
that we once ran the calcs. successfully some months ago and that it seemed
to me that problems with the ECP code popped up when the operating system was
upgraded. So perhaps the problem is OSF. I didn't compile the code so I
can't say, but perhaps these experiences might be something to consider in
your case.
Good luck and let me know if you have any success.
Tom
------------------------------------------------------------------------------
Thomas R. Cundari
Asst. Professor of Chemistry
Computational Inorganic Chemistry Lab
University of Memphis Check out Univ. of Memphis
Memphis, TN 38152 Chem Dept. on the World Wide Web
phone: 901-678-2629 Organized by Prof. Henry Kurtz
fax: 901-678-3447 Suggestions? kurtzh \\at//
msuvx1.memst.edu
e-mail: cundarit \\at// memstvx1.memst.edu
http://www.memst.edu/chemistry/umchem.html
-------------------------------------------------------------------------------