AMBER Archive (2002)

Subject: Re: RESP gaussian job crashing

From: Carlos P. Sosa (cpsosa_at_msi.umn.edu)
Date: Thu Oct 03 2002 - 17:39:59 CDT

>From the error message it appears that you exceeded the number of opt. cycles.
Have you looked at the gradients to see if it is converging? Have you looked (

visually, perhaps with GaussView ) at the initial geometry and final geometry
to see if it is taking the correct path. If your system has a lot of shallow
modes
it might need a better initial guess for the Hessian. Perhaps a first
analytical Hessian if affordable
or some other initial Hessian.

"Nicholson, James D Mr ARO" wrote:

> 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 [mailto:caldwell_at_heimdal.compchem.ucsf.edu]
> Sent: Thursday, October 03, 2002 10:05 AM
> To: Nicholson, James D Mr ARO
> Cc: amber_at_heimdal.compchem.ucsf.edu
> 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.
>
> jim
>
> 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?
> >
> >
>
> --
>
> ----------------------------------------------------------------------------
> James W. Caldwell (voice) 415-476-8603
> Department of Pharmaceutical Chemistry (fax) 415-502-1411
> Mail Stop 0446 (email) caldwell_at_heimdal.ucsf.edu
> 513 Parnassus Avenue
> University of California
> San Francisco, CA 94143-0446
> ---------------------------------------------------------------------------- 

--
Carlos P. Sosa
IBM & University of Minnesota
Supercomputing Institute for
Digital Simulation and Advanced Computation
599 Walter Library
117 Pleasant St. SE
Minneapolis, MN 55455                             email: cpsosa_at_msi.umn.edu