[Pw_forum] Problem with running CP

[Axel Kohlmeyer]

On Thu, 2009-06-11 at 15:01 -0700, Amos Leffler wrote:
> Dear Axel,
>         If what you suggest that the problem with my file is in the
> the "bin/sh" statement which does the program run properly with the
> file from example18?

amos,

good point. nevertheless, you must not remove the EOF entries.
they are essential and that is what probably threw me off-track.

>         Another person sent me the output when he ran my file and it
> did give a large number of errors all saying that the lines below EOF

that e-mail is a complete fluke, since that person was obviously
running the script as input to cp.x and not as a shell script
in the proper location.

> were ignored.  I did get an error message saying that the program
> expected celldm(1) but I thought this was not used with ibrav =0. ?

please have a closer look at INPUT_CP. 

you are placing the CELL_PARAMETERS section _before_ ATOMIC_SPECIES,
whereas the input description requires it to come _after_
ATOMIC_POSITIONS. if you do not follow the input syntax,
calculations won't start.

cheers,
   axel.



>                                                       Amos Leffler
>                                                       unaffiliated
> 
> On Tue, Jun 9, 2009 at 2:26 PM, Axel
> Kohlmeyer<akohlmey at cmm.chem.upenn.edu> wrote:
> > On Tue, 2009-06-09 at 13:34 -0700, Amos Leffler wrote:
> >> Dear forum,
> >
> > dear amos,
> >
> >>         I have been trying to run the attached file which is based on
> >> that in Example18.  The flle in Example18 runs properly but my
> >
> > what platform are you running on: OS type/version, CPU, fortran
> > compiler?
> >
> >> modified version does not.  I have noted the information in the "Users
> >> Guide" , p28ff.  If  I leave out the EOF entries after each of the
> >> "Atomic Positions" the entire file reads in but no output is
> >
> > this _cannot_ work. this is due to shell scripting and has little
> > to do with pw.x/cp.x itself. there are some linux versions that use
> > a /bin/sh implementation that is very minimalistic (but standard
> > compliant), while the run_example scripts tend to depend some
> > some common extensions. you have to leave the EOFs in, but you
> > can try replacing /bin/sh with /bin/bash.
> >
> >> generated. Adding the EOF after the first Atomic_Positions, the output
> >> stops with the message "running the calculation with fixed ions...\c"
> >> .  Is there more detailed information on using CP either in espresso
> >> itself or elsewhere?
> >
> > there should be a large number of error messages.
> >
> > this has nothing to do with cp.x. the run_example script
> > just automates the process of generating input files and
> > running them. in general, it is better for manual runs to
> > modify the individual input files, if you are not an expert
> > in bourne shell scripting.
> >
> > cheers,
> >   axel.
> >
> >>         Thanks for your help.
> >>
> >>     Amos Leffler
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> >
> > --
> > =======================================================================
> > 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.
> >
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-- 
=======================================================================
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.