From owner-nwchem-users  Tue Jun 12 21:53:16 2001
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Date: Tue, 12 Jun 2001 23:51:12 -0500
From: "Ricky A. Kendall" <rickyk@ameslab.gov>
Subject: Re: (no subject)
To: Mahalakshmi Sahasranaman <lakshmi@mail.chem.tamu.edu>
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Mahalakshmi,
	This means that there is not enough memory to allocate the
space for the labels in the gradient computation.  You need to 
give NWChem more memory to do the job.  See the manual on how to
use the memory card.  Of the three kinds of memory (stack, heap,
and global) it probably needs more stack.  You output from the failed
runs will tell you (near the beginning) exactly how much memory you
currently have.  

Regards,
Ricky


Mahalakshmi Sahasranaman wrote:
> 
>   Dear nwchem-users,
> 
>   I have been trying to do an geometry optimization on BN anion  using mcscf and
> I get
>  an  error which is described below :
> 
>   nwchem gradients module
> 
>  wavefunction = ROHF
>  using symmetry
>  Read molecular orbitals from /u/lakshmi/emsl/bn-2.movecs
> 
>  grad : could not allocate labels :: 518400
>  grad : could not allocate labels :: 518400
>  Last System Error Message from Task 0 : : No such file or directory
>  0: ARMCI aborting 518400 (0x7e900).
>  System Error Message : No such file or directory
> 
>  Thank you very much for your help.
> 
>  Thanking You,
>  Mahalakshmi