[Wien] New mini PORT option

[L. D. Marks]

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
-----------------------------------------------