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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