[CPMD-list] GEOMETRY file

[Axel Kohlmeyer]

On Thu, 5 Jul 2007, Samir H. Mushrif wrote:

SM> Hello CPMD users,

hello samir,

SM>                     I noticed that even after using the keyword 
SM> FILEPATH, two files viz. GEOMETRY and GEOMETRY.xyz are always created 
SM> in the default directory (where the executable cpmd.x exists). Is there 
SM> any way to have these files created in a desired directory. I am using 
SM> CPMD version 3.11.

GEOMETRY and GEOMERTY.xyz (and a bunch of other files) are always
created in the current working directory. this need not be the 
the directory where you put the cpmd.x file. you can put cpmd.x 
into a directory somewhere listed in $PATH or use a full path
to access the cpmd.x executable. 

the reasoning behind this is (was), to use FILEPATH for files that
are 'large' (e.g. RESTART) and need to be stored somewhere outside 
of the regular working directory and 'small' files where you start
the job. please keep in mind, that these design decisions go way
back to a time, when nobody even considered petabytes of diskspace
to become a tangible reality and generally scratch directories were
less reliable than regular filesystems (so you at least had a copy
of the latest geometry around in case of problems).

of course you always have the option to change the source code...
(just remove the +FO_NOFP options to the calls to FILEOPEN in
the file geofile.F and recompile).

cheers,
   axel.

p.s.: if there is a consensus amongst users and developers, we can
of course change this. when i rewrote fileopen.F about two years 
ago i tried to preserve the old behavior whereever it made sense.

p.p.s: to other (occasional) cpmd developers here on the list: please
avoid using plain OPEN() and go through FILEOPEN() instead, unless you
have a good reason not to. some of the options to OPEN() are non-portable
across fortran compilers and FILEOPEN() takes care of this pluse 
several other nice things. please see fileopen.inc for some hints on 
how to use FILEOPEN(). i just did a grep through the current sources 
and found several places, where calles to plain OPEN() had been inserted 
since and FILEOPEN() should be used instead. thanks.

SM> Thanks
SM> Samir
SM> _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
SM> 
SM> Samir H. Mushrif
SM> Department of Chemical Engineering
SM> Mcgill University
SM> 3610 University Street
SM> Montreal, Quebec H3A2B2
SM> Canada
SM> Ph: (Lab)514-398-5170
SM>     (Off)514-398-4169
SM> 
SM> 
SM> 
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SM> 

-- 
=======================================================================
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
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If you make something idiot-proof, the universe creates a better idiot.