[Wien] New mini PORT option

L. D. Marks L-marks at northwestern.edu
Thu May 20 13:53:14 CEST 2004


Can you send your case.struct file as well (bypass the list if you don't
want it to be too widely distributed). Also, what system and what
compilation options? I'll have a look at the code later this morning.

On Thu, 20 May 2004, Krzysztof Osuch wrote:

> Hi,
>
> Exactly the same happened in my case: I used PORT option - mini stoped
> after having performed a first step with the message
>
> "FORTRAN STOP >>  (mini) forces = 0 -> exit". I am enclosing all the *M*
> files. The forces in case.finM are definitely different from zero, and I
> would not call them small either.
>
> By the way could anybody explain, how the input file case.inM should
> look like when one uses port. The explanation in the usersguide is
> rather confusing, as it states the the lines fro 2md onwards refer to
> NEWT.
>
> Best regards
>
> K. Osuch
>
> On Wed, 2004-05-19 at 15:03, L. D. Marks wrote:
> > Can you attach the *.outputM, which has a lot of information in it
> > although one needs to know a bit about how the port library routines
> > operate to understand it. (I'm not sure what Peter put in the UG; it might
> > be appropriate to add something.)
> >
> > On Wed, 19 May 2004, Michael Gurnett wrote:
> >
> > > Hello
> > >
> > > I was going to try the new PORT option. However, It always seems to stop directly after the first mini step claiming all forces are minimised (which I know is not true). If I use NEWT instead I get a minimisation that runs correctly without stopping directly claiming that there are no forces.
> > >
> > > What am I doing wrong?
> > >
> > >
> > > Michael
> >
> > -----------------------------------------------
> > Laurence Marks
> > Department of Materials Science and Engineering
> > MSE Rm 2036 Cook Hall
> > 2225 N Campus Drive
> > Northwestern University
> > Evanston, IL 60201, USA
> > Tel: (847) 491-3996 Fax: (847) 491-7820
> > mailto:L-marks at northwestern.edu
> > http://www.numis.northwestern.edu
> > -----------------------------------------------
> >
> > _______________________________________________
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> > Wien at zeus.theochem.tuwien.ac.at
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>

-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2225 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
mailto:L-marks at northwestern.edu
http://www.numis.northwestern.edu
-----------------------------------------------




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