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Date: Wed, 03 May 2006 14:42:52 -0700
From: "DeJong, Wibe A" <Wibe.DeJong@pnl.gov>
Subject: RE: [NWCHEM] RE: Vectors input
To: "Wander, Matthew C" <matthew.wander@pnl.gov>, nwchem-users@emsl.pnl.gov
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Dear Matthew,

This error has nothing to do with the size of the fragment guess, but
everything with the gradient. As you are using the Cosmo solvation
model, the gradients for the geometry optimization need to be obtained
numerically instead of using analytic derivatives. NWChem 4-7 indeed has
set a hard limit of 100 atoms, which requires the calculation of 300
gradient contributions (3 * # of atoms). This problem has been fixed in
the development version that will be released later this year. 

Thanks,

Bert de Jong, Ph.D.  Senior Research Scientist
MSCF High Performance Software Development
Environmental Molecular Science Laboratory
Pacific Northwest National Laboratory
P.O. Box 999, Mail Stop K8-91
Richland, WA 99352

Phone: (509) 376-5290 Email: bert.dejong@pnl.gov
Fax: (509) 376-0420     Room: EMSL 1371
Web: http://mscf.emsl.pnl.gov

 

-----Original Message-----
From: owner-nwchem-developers@emsl.pnl.gov
[mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of Wander,
Matthew C
Sent: Wednesday, May 03, 2006 2:22 PM
To: nwchem-users@emsl.pnl.gov
Subject: [NWCHEM] RE: Vectors input

Hi 
 
I am getting the following error on mpp2:
2:2:fd_make_vec: hard dim:: 149
while using a rather large fragment guess (149 atoms, 36 seperate
fragments).
 
Is there a limit to the size of a fragment guess? I can't seem to find
anything in the manual.
 
thanks very much
matthew wander