Subject: MOLCAS question

From: [email-masked] (Dr. Sven Tobisch)
Date: Tue, 29 Jul 1997 15:36:48 +0200

Dear colleagues,

there is a question on the whole MOLCAS-3 user community.
Within the STEWARD Integral program the following error
message appears:

  *** (S)-level message MKSRT1002 ***
  nBin exceeds the limit mxBin
  nBin = 517  ; mxBin = 256
  Increase dimension mxBin and try again

What does it mean and how can this error be circumvented ?
It should be noted, that it is unable to me to simply modify 
some array declarations in the sources, because we only have 
executables.

Any help or hints are highly appreciated.

- Sven

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From: Ernst-Udo Wallenborn <[email-masked]>
Date: Tue, 29 Jul 1997 18:29:51 +0200 (CEST)

>some array declarations in the sources, because we only have 

it means that seward has at least one array which was declared
to have mxBin elements. Since fortran doesn't know dynamical 
allocation this means that if you request a bigger array size
the program will (at best) coredump. 
afaik there is no way to enlarge seward beyond this limit
without recompiling it. I ran into the same problem a year ago,
couldn't get our folks to recompile and was finally told by
a friend who works in the roos group that i'd better wait
for molcas-4, which was planned to have direct integral
algorithms (eliminating this problem altogether). 
According to the molcas web page the release date of
molcas-4 will be august, 1st (that's next friday). You might try
to convince your folks to upgrade.