[CPMD-list] cpmd2cube error

[Ari P Seitsonen]

Dear Josef,

  cpmd2cube should read UNFORMATTED files. That's why you might have 
problems if you transfer files between different architectures, that is, 
you run CPMD and cpmd2cube in a different architectures. At least in the 
options for the PGI compiler you can control the format of floating point 
numbers in the I/O ('byteswapio' or similar); so if you're for example 
running both CPMD and cpmd2cube in a linux machine you should make sure 
that you use those options consistently, either having them in both or 
neither Makefile.

  Another solution for your problem might be the option '-double'.

  Hopefully this helps.

    Greetings from Paris,

       apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
 Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35      
 Anschrift: Physikalisch Chemisches Institut (PCI), Universität Zürich (UniZh)
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 Address:   Schweiz / Svizzera / Suisse / Svizra / Switzerland

On Mon, 7 Feb 2005, "J. Schüle" wrote:

> Hi,
> got cpmd and cpmd2cube and tried to run the B2H6 example given in the 
> properties directory. Unfortunately cpmd2cube shows a fortran read error 
> on the ELF-File.
> I scanned through the sources and found cpmd2cube wants to read a 
> FORMATTED file, while CMPD writes a UNFORMATTED file.
> 
> Any comments and solutions for this?
> 
>   Josef Schüle
> 
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