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> _______________________________________________ CP> Pw_forum mailing list 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 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
