[Pw_forum] wrong record length

[Axel Kohlmeyer]

On Mon, 2 Mar 2009, Marci wrote:

MV> Dear All,
MV> 
MV> I faced a strange error. I've made a parallel scf calculation with a
MV> quite big sytem and after that I've tried to use a postprocess program
MV> called epsilon.x. The first calculation went well, however epsilon.x
MV> crashed saying:
MV> 
MV>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
MV>      task #         0
MV>      from diropn : error #         3
MV>      wrong record length
MV>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
MV> 
MV> The input file seems OK, I used wfcollect = .true. in the scf
MV> calculation and set the same prefix and outdir directory in the
MV> postprocess input file. I searched the archive and the source code of
MV> espresso and it seems to me that this problem is related to this
MV> specific cluster ( http://www.nersc.gov/nusers/systems/bassi ) where I
MV> use quantum-espresso. The source code (eg. /PW/diropn.f90 ) says:

marton,

are you trying to run the postprocessing on your local 
machine or on the IBM machine?

MV>   !
MV>   !      the unit for record length is unfortunately machine-dependent
MV>   !
MV>   unf_recl = DIRECT_IO_FACTOR * recl
MV>   if (unf_recl <= 0) call errore ('diropn', 'wrong record length', 3)
MV> 
MV> Maybe my problem is related to the value of DIRECT_IO_FACTOR? I forgot
MV> to mention, I'm using espresso4.0. My question is, why does this
MV> happen only with using a postprocess code and how can I cure it?

that depends on what is causing this. it could just be that you
have an integer overflow, due to the size of your system, or it
could be that you try to read unformatted data on a different 
endian machine. i would suggest you insert a print statment into
the code that prints out the values of DIRECT_IO_FACTOR and recl
as well as unf_recl and then get back to use with the information
about the architectures and these numbers (ideally also for the
smaller test, where it worked).

thanks,
   axel.


MV> On the top of this, I succeeded in running epsilon.x on a similar but
MV> smaller system at my home cluster but it's says USPPs are not
MV> implemented. As I would like to perform only a 'jdos' calculation,
MV> which doesn't need wavefunctions at all, what if I simply comment out
MV> the corresponding part of epsilon.f90?
MV> 
MV> If someone could help me I can send the input files in private.
MV> 
MV> Thanks in advance.
MV> Yours,
MV> Marton
MV> 
MV> -----------------------------------------------------
MV> M\'arton V\"or\"os, physicist student
MV> Department of Atomic Physics
MV> Budapest University of Technology and Economics (BUTE)
MV> Budafoki ut 8., H-1111, Budapest, Hungary
MV> vormar_at_gmail_dot_com, vm776_at_hszk_dot_bme_dot_hu
MV> -----------------------------------------------------
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MV> 

-- 
=======================================================================
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
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