[Pw_forum] Problem with running CP

[Axel Kohlmeyer]

On Fri, 2009-06-12 at 14:12 -0700, Amos Leffler wrote:
> Dear Axel,

dear amos,


>       You are correct about the placement of CELL_PARAMETERS.  I put
> it after the ATOMIC_POSITIONS and just tried to run the first part of
> the program but it still wont run.  Do you know if anyone has tried to
> use cp with a cubic cell?

many have. me too. works just fine.

it seems strange to me, however, that you use an explicit cell 
dimension statement for a primitive cubic cell, where specifying 
ibrav=1 and celldm(1)=16.0 would do the trick just fine.

>       Attached is the first input file and the output file so you can
> see.  It looks proper to me but it is easy to miss small things.There

the first issue is that you put the EOF statement at the wrong 
place, it would have come _directly_ after the input.

another problem, is that your file has tab characters instead 
of spaces in the coordinate section and that seems to throw off
the inline parser for the atom positions.

the next issue is, that you cannot run cp dynamics 
without an &ions namelist, even if you keep the ion
positions fixed. 


> is no out file.

there is no out file, because the line executing the
code and redirecting the output is included in the 
.in file due to wrong placement of the EOF statement.

please read up on shell scripting, if you mess with
shell scripts, or modify and run .in files directly
without using the wrapper scripts of the QE distribution.

cheers,
   axel.

>                                                                  Amos Leffler
>                                                                  unaffiliated
> 
> On Thu, Jun 11, 2009 at 3:07 PM, Axel
> Kohlmeyer<akohlmey at cmm.chem.upenn.edu> wrote:
> > 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.
> >
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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.