[gpaw-users] ScaLAPACK MKL + Linux - ut_hsblacs fails

[Nichols A. Romero]

Lasse,

Using MKL-10.2.2.025, MVAPICH2-1.4.1 and Intel 11.1.064, this
worked for me:

libraries = ['mkl_scalapack_lp64',
             'mkl_blacs_intelmpi_lp64',
             'mkl_intel_lp64',
             'mkl_sequential',
             'mkl_core']

I will make this information available on the GPAW web page.

Thanks for your suggestion.

----- "Lasse Vilhelmsen" <lassebv at phys.au.dk> wrote:

> Hi Nichols,
> 
> I'm running gpaw with Intel MKL and the Intel compiler. I'm using it 
> together with OpenMPI, but probably you can try with the same 
> customize.py. My customize.py is as follows:
> 
> compiler='mpicc'
> scalapack = True
> libraries= []
> mkl_lib_path = '/com/intel/Compiler/11.1/064/mkl/lib/em64t/'
> extra_link_args = [
> mkl_lib_path+'libmkl_intel_lp64.a',
> mkl_lib_path+'libmkl_sequential.a',
> mkl_lib_path+'libmkl_core.a',
> mkl_lib_path+'libmkl_blacs_openmpi_lp64.a',
> mkl_lib_path+'libmkl_scalapack_lp64.a',
> mkl_lib_path+'libmkl_blacs_openmpi_lp64.a',
> mkl_lib_path+'libmkl_intel_lp64.a',
> mkl_lib_path+'libmkl_sequential.a',
> mkl_lib_path+'libmkl_core.a',
> mkl_lib_path+'libmkl_intel_lp64.a',
> mkl_lib_path+'libmkl_sequential.a',
> mkl_lib_path+'libmkl_core.a',
> ]
> define_macros += [('GPAW_NO_UNDERSCORE_CBLACS', '1')]
> define_macros += [('GPAW_NO_UNDERSCORE_CSCALAPACK', '1')]
> 
> 
> Best Regards
> Lasse Vilhelmsen
> 
> On 10/9/10 12:39 AM, Nichols A. Romero wrote:
> > I forgot to add that these are the libraries that I am using:
> > libraries = ['mkl_scalapack_lp64',
> >               'mkl_blacs_lp64',
> >               'mkl_intel_lp64',
> >               'mkl_sequential',
> >               'mkl_core']
> >
> > and MVA MPICH
> >
> > ----- naromero at alcf.anl.gov wrote:
> >
> >> Hi,
> >>
> >> Have there been any problems with the MKL version of ScaLAPACK?
> >> I am trying to GPAW to work on a machine with Intel Nehalem
> >> processors.
> >>
> >> Presently, the ut_hsblacs.py regression tests fails quite
> miserably.
> >>
> >>
> >> -- 
> >> Nichols A. Romero, Ph.D.
> >> Argonne Leadership Computing Facility
> >> Argonne National Laboratory
> >> Building 240 Room 2-127
> >> 9700 South Cass Avenue
> >> Argonne, IL 60490
> >> (630) 252-3441
> >>
> >> _______________________________________________
> >> gpaw-users mailing list
> >> gpaw-users at listserv.fysik.dtu.dk
> >> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
> _______________________________________________
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> gpaw-users at listserv.fysik.dtu.dk
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-- 
Nichols A. Romero, Ph.D.
Argonne Leadership Computing Facility
Argonne National Laboratory
Building 240 Room 2-127
9700 South Cass Avenue
Argonne, IL 60490
(630) 252-3441