[CPMD-list] CPMD-list Digest, Vol 45, Issue 2

[Axel Kohlmeyer]

On Tue, 8 Jan 2008, oksana ismailova wrote:

dear oksana,

OI> Dear Ahel and cpmd users.
OI> 
OI> Thanks Axel for kind response, however  I still have problem.
OI> 
OI> I?ve deleted cpmd2cube.x in /home/oksanai/bin as that was confusing the
OI> issue. I?ve recompiled with the ?D__GFORTRAN flag, but now get a reading
OI> error:
OI> 
OI> .read input file ... At line 49 of file ./readwrites.F
OI> Fortran runtime error: End of file

did you create the density file on the same machine 
with the same compiler? those binary files are not
in general transferable between platforms.

however, there may be a remedy. have a look at the gfortran
documentation ("info gfortran" and then go to "Invoking GFORTRAN"
and then "Runtime Options". it is chapter 4.6 on my machine),
the two flags "-fconvert" and "-frecord-marker" allow you to
import data from machines with 4 byte record markers (most
common and true for intel and PGI compilers on linux) and also
even from big-endian machines (PCs are little endian), provided
they follow the IEEE-754 standard (which almost any machine does
these days). you could compile 4 different binaries with all
permutations of the two flags and see if one of them works.

cheers,
   axel.




OI> 
OI> I will appreciate any ideas.
OI> Sincerely yours,
OI> oksana
OI> 
OI> 
OI> --
OI> Ms. Oksana Ismailova
OI> Heat Physics Department
OI> Uzbekistan Academy of Sciences
OI> 28, Katartal street, Chilonzar, kvartal "C",
OI> 700135, Tashkent, UZBEKISTAN
OI> e-mail: o.ismailova at rambler.ru
OI> tel: (998) 71 1174876
OI> fax: (998) 71 1174871
OI> 
OI> 
OI> 
OI> --
OI> Rambler-ICQ 6 -- ????? ?????? ???????! http://icq.rambler.ru/
OI> 

-- 
=======================================================================
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.