[Pw_forum] Problem with running CP

[Amos Leffler]

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?
        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
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. ?
                                                      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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