On Tue, 2009-06-02 at 22:30 -0300, Ary Junior wrote: > Hi, if I compile espresso-4.0.4 with ifort and -i8 option I get the > error: > > Program PWSCF v.4.0.4 starts ... > Today is 2Jun2009 at 14:46: 4 > > For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or > PAW > > Current dimensions of program pwscf are: > Max number of different atomic species (ntypx) = 10 > Max number of k-points (npk) = 40000 > Max angular momentum in pseudopotentials (lmaxx) = 3 > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %% > from invmat : error #********** > error in DGETRF > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %% > stopping ... > > I've take a look in ESPRESSO_HOME/flib/invmat.f90 but the error don't > say much.
of course not! it is insignificant anyways, as the error comes from the LAPACK subroutine DGETRF(). if you compile with -i8 (which is violating the fortran standard, btw) you have to link with a BLAS/LAPACK that is compatible. if you link with one that is not compatible, you may get errors like this one, as lapack is basically seeing garbage (it expects a 32bit integer where you place a 64-bit integer). cheers, axel. > > Thank you very much! > > Ary Junior > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ======================================================================= 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.
