[Wien] New mini PORT option

[L. D. Marks]

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