LSINT Bug or what?
The Matt
thompsma at colorado.edu
Sun May 11 17:15:38 BST 2003
Ladies and gentlemen, can you help me out with this? I am trying to do
a spin-orbit calculation, my first using LSINT rather than SO ECPs.
But, it keeps failing on me. I just don't have the experience with
LSINT to interpret these "quiet crashes" yet. The target is IBr- using
Sadlej which is only spdf (no ghi functions and it is uncontracted,
unfortunately). I am able to do my 6-state SA-MCSCF, then the 3 2-state
CI calculations after that. But when I try to run LSINT I get this:
PROGRAM * LS (Author: P. Palmieri, 1989)
SPECIFIED COMPONENTS : X Y Z
?WARNING: TOO HIGH ADDRESS IN CORLSI: LT=21199319 IBASE=21110723
LTOP= 21181103 MEMSTACK= 61110723
SYMMETRIES OF SO OPERATORS: 3 2 4
61828854 TWO-ELECTRON SPIN-ORBIT INTEGRALS FOR X COMPONENT WRITTEN
OUT IN 7550 BLOCKS ON RECORD 1291.4
SYMMETRY ADAPTED ONE-ELECTRON SPIN-ORBIT INTEGRALS FOR X COMPONENT
WRITTEN ON RECORD 1700.1
Searching through the source code, I find that from .../src/util/util.f
that the warning is due to LT being greater than LTOP. It then seems to
continue on (ltop = lt; return), gets the symmetries right and then just
quits without any "exit #" but rather a "Done" (which it obviously isn't
as those are the last lines in the program).
For info I am running 2002.3 on an XP1000. I have about 22 GB of
scratch space available, so I don't hope that's the problem. I am also
running this calculation with memory,40,M. I might be able to bump that
up a bit...if that's the problem.
Does anyone know what is happening or should I file a bug in Molpro's
Bugzilla? I can provide the input file on request.
Thank you,
Matt Thompson
--
"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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