error in Seward (disk space problem?)

Posted by Mark Seierstad on April 24, 2002 at 16:47:34:

I'm having a problem trying to get Molcas 5.0 to run a fairly large job. It's a C2h molecule with 436 basis functions, and Molcas always fails in Seward. The error message looks like this:

*** (S)-level message SORT2A*** ***
nStk exceeds limits (nStk>lStk)
iBin = 19
nStk =****

History of remarks
------------------

Calling history
---------------

last entry: SORT2
SORT2 called by SEWARD
root: SEWARD

According to the manual this seems to suggest that it's running out of scratch space. But as far as I can tell, it's not filling up the scratch space. The two-electron integral file is huge (around 14GB or so) but there's still plenty of scratch space on the computer. It's possible that the SORT 'program' is generating temp files that are filling up the scratch space, but that I can't see them because Molcas cleans up many of the temp files before it dies. If this guess is correct, then how can I estimate the amount of scratch space needed for this job to run?

I'm at a loss as to how to get this to work, and I'd appreciate any help. For what it's worth, I have previously used Molcas 5.0 on a 480 basis function C2v molecule, and that worked with no problem.

Follow Ups:

• Re: error in Seward (disk space problem?) Roland Lindh 11:51:26 4/25/02 (1)
  • Re: error in Seward (disk space problem?) Mark Seierstad 19:30:58 5/03/02 (0) 128.101.156.63

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: I'm having a problem trying to get Molcas 5.0 to run a fairly large job. It's a C2h molecule with 436 basis functions, and Molcas always fails in Seward. The error message looks like this: : *** (S)-level message SORT2A*** *** : nStk exceeds limits (nStk>lStk) : iBin = 19 : nStk =**** : : History of remarks : ------------------ : : Calling history : --------------- : last entry: SORT2 : SORT2 called by SEWARD : root: SEWARD : According to the manual this seems to suggest that it's running out of scratch space. But as far as I can tell, it's not filling up the scratch space. The two-electron integral file is huge (around 14GB or so) but there's still plenty of scratch space on the computer. It's possible that the SORT 'program' is generating temp files that are filling up the scratch space, but that I can't see them because Molcas cleans up many of the temp files before it dies. If this guess is correct, then how can I estimate the amount of scratch space needed for this job to run? : I'm at a loss as to how to get this to work, and I'd appreciate any help. For what it's worth, I have previously used Molcas 5.0 on a 480 basis function C2v molecule, and that worked with no problem.