AMBER Archive (2002)

Subject: RE: RESP gaussian job crashing

From: Nicholson, James D Mr ARO (
Date: Thu Oct 03 2002 - 16:57:46 CDT

The Gaussian run started with a perfectly good .pdb file which was generated
by antechamber and ended in failure. Gaussian is currently giving me no
clue as to why it is failing.

The pdb file is B-form DNA and therefore very close to a local minimum.
There must be some reason for it failing, and, I don't believe that a bad
starting guess is the problem. To add insult to injury, a very similar
structure was sucessfully run using the pdb/antechamber/gaussian combination
I listed.

-Jim N.

-----Original Message-----
From: James W. Caldwell []
Sent: Thursday, October 03, 2002 10:05 AM
To: Nicholson, James D Mr ARO
Subject: Re: RESP gaussian job crashing

Simple, your gaussian optimization failed probably because of
a horrendous first guess at the geometry. Make sure your starting
structure make sense first.


On Wed, 2 Oct 2002, Nicholson, James D Mr ARO wrote:

>Using the command
>antechamber -i <name>.pdb -fi pdb -o <name>.com -fo gcrt
>to generate the input to Gaussian 98, I get the following error at the end
>of the gaussian output file:
>Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
>Number of steps in this run= 306 maximum allowed number of steps= 306.
>Optmz4 allocation failure: iend,mxcore= 10467467 6291456
>Error termination via Lnk1e in /usr/local/fbscapp/g98_A11.3/g98/l103.exe.
>Job cpu time: 0 days 0 hours 0 minutes 2.2 seconds.
>File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 1 Scr= 1
>Can anyone tell me what the problem might be?


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