Addendum: Re: LSINT Bug or what?

[The Matt]

On Sun, 2003-05-11 at 10:15, The Matt wrote:
> 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).

One new wrinkle, it looks like there *is* a stop called before
quitting.  If I watch the output with less-F (less test.out; press F for
continuous reading, like tail -f), right before the program quits I get
this:

Waiting for data... (interrupt to abort)isym.lt.jsym

My guess is that this is from line 429 in .../src/lsint/lssort.f:

if(isym.lt.jsym) stop 'isym.lt.jsym'

I could be mistaken, however.  Does anyone know what this error implies
about my basis set, or whatever is causing this?  I'm guessing basis set
since my new input file is:

memory
geometry
basis
lsint

*This* causes the error (and I don't have to wait through the MULTI's
and CI's).  I think I'll submit to Bugzilla.

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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