[Pw_forum] Example21 Problem

[Axel Kohlmeyer]

On 6/27/07, Amos Leffler <amos at errno.com> wrote:
> Dear Forum,
>        I found later after sending this note that the program ran (in
> background) but did the calculation for all of the numbers of water
> molecules.  The original input did have as the last entry a number (64)
> so there still is a problem.

i disagree. please explain first the existence of the -ftrace=full
which is obviously causing the problems you see. omit it and
the script will run fine.

axel.

>
> Amos Leffler
>
> Axel Kohlmeyer wrote:
> > On Tue, 26 Jun 2007, Amos Leffler wrote:
> >
> > AL> Dear Forum,
> > AL>          Attached  are the details of a problem I ran into trying to
> > AL> execute  example21.  I am using SuSE  Linux 10.2 which has worked well
> > AL> up to this point so I think the problem is in the  run_example file.
> >
> > well, i would say the problem is in your using of -ftrace=full. why?
> > example21 is special and requires as an argument the maximum number
> > of water molecules that you want to run (32-512). if you provide
> >
> > the error message stems from the numerical compares of the first
> > argument of the script, $1, with the corresponding number of waters.
> > the way it is done, allows to have a default value of '0' (i.e.
> > don't run any of those tests). your -ftrace=full argument expands
> > to a non-numerical value, hence the error messages. in all other
> > scripts it will be ignored, anyways.
> >
> > cheers,
> >    axel.
> >
> >
> > AL>
> > AL>    Amos Leffler
> > AL>
> > AL>     Walnut Creek, CA.
> > AL>
> > AL>        unaffiliated
> > AL>
> > AL>
> >
> >
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.