[Pw_forum] Error after compile with -i8 ifort option

[Axel Kohlmeyer]

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
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-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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