cp2k results info

[Jerry DeLisle]

Tobias Burnus wrote:
> Hi,
> 
> Jerry DeLisle wrote:
>> This is the first time I have got this going.  The failed tests appear
>> to be related to :
>>   *** The memory deallocation for the data object       ***
>>  *** <particle_set(iparticle)%list_exclude_vdw> failed ***
> I checked the values in particle_types's allocate_particle_set:
>          IF (ASSOCIATED(particle_set(iparticle)%list_exclude_vdw, &
>                         particle_set(iparticle)%list_exclude_ei)) THEN
>             print *, 'DEBUG: in if1 '
>             print *, 'DEBUG:
> assoc(particle_set(iparticle=',iparticle,')%list_exclude_vdw): ', &
>                           
> associated(particle_set(iparticle)%list_exclude_vdw)
>             print *, 'DEBUG:
> assoc(particle_set(iparticle=',iparticle,')%list_exclude_ei): ', &
>                           
> associated(particle_set(iparticle)%list_exclude_ei)
>             flush(6)
>             DEALLOCATE(particle_set(iparticle)%list_exclude_vdw,STAT=istat)
> 
> Result:
> 
> ASSOCIATED(particle_set(iparticle)%list_exclude_vdw, &
>                         particle_set(iparticle)%list_exclude_ei)
> 
> is .TRUE. (otherwise one couldn't end up in the loop) and
> associated(particle_set(iparticle)%list_exclude_*) is .FALSE.
> That then deallocate returns istat == 1, which triggers the abort error
> condition in CP2k, shouldn't be a surprise.
> 
> The following patch works for me:
> 
> Index: libgfortran/intrinsics/associated.c
> ===================================================================
> --- libgfortran/intrinsics/associated.c (Revision 119960)
> +++ libgfortran/intrinsics/associated.c (Arbeitskopie)
> @@ -39,6 +39,8 @@
>  {
>    int n, rank;
> 
> +  if (GFC_DESCRIPTOR_DATA (pointer) == NULL)
> +    return 0;
>    if (GFC_DESCRIPTOR_DATA (pointer) != GFC_DESCRIPTOR_DATA (target))
>      return 0;
>    if (GFC_DESCRIPTOR_DTYPE (pointer) != GFC_DESCRIPTOR_DTYPE (target))
> 
> 
>>  *** ERROR in libint_interface:initialize_libint processor      0 ***
>>  ***  libint required, but CP2K not linked against libint ***
> Joost has written that this is because libint needs ISO_C_BINDING and
> can thus be ignored.
> 
This little patch does the trick.  I now have:

--------------------------------- summary --------------------------------
number of FAILED  tests 3
number of WRONG   tests 0
number of CORRECT tests 380
number of NEW     tests 2
number of         tests 385
--------------------------------------------------------------------------
Sat Dec 16 13:10:14 PST 2006

The three fails being the three that can be ignored.

Thanks Tobias.  I think FX should be happy.

Jerry