[Pw_forum] AIX + XML files

[Axel Kohlmeyer]

On Sat, 25 Nov 2006, Gianni Profeta wrote:

CP> Dear users,
CP> 
CP> I find the following problem on IBM AIX Version 5.1  running 
CP> parallel version of pw.x from versions > 3.1 (including the CVS version).
CP> 
CP> 1) Configure and compilation proceed without problems (as usual for this 
CP> type of machine and for all the versions of the code)
CP> 
CP> 2) running a test input (one k-point) the code stops with the following 
CP> error message just before the first scf iteration:
CP> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
CP>       from write_rho_xml : error #         1
CP>       cannot opentmp/Al.save/charge-density.xml file for writing
CP> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

please check your input file. it looks as if you used 
'tmp' instead of '/tmp'. all QE codes will fail if you
try to write to a non-existing directory...

axel.


CP> 
CP> 3) increasing the k-point mesh, the code does not stop but remains 
CP> running (even if it does not produce outputs)
CP> 
CP> I think the problem is related to the iotk library, indeed 
CP> I found a post of Paolo regarding the incompatibility of iotk library in 
CP> AIX enviroment.
CP> http://www.democritos.it/pipermail/pw_forum/2006-September/004912.html
CP> But the proposed solution does not work, in my case.
CP> 
CP> Any suggestions?
CP> 
CP> Thank you.
CP> 
CP> Gianni
CP> _______________________________________________
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CP> Pw_forum at pwscf.org
CP> http://www.democritos.it/mailman/listinfo/pw_forum
CP> 

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