[CP2K:3873] Using cp2k with ACML

Urban Borštnik urban.b... at gmail.com
Wed Jun 27 10:20:10 CEST 2012


Hi,

did you try running the code through a debugger to see whether the crash
really is in the ACML library?

I've successfully built with ACML before (though I don't remember the
versions).

Regards,
Urban.

On Tue, 2012-06-26 at 08:35 -0700, Dr_Nick wrote:
> Dear colleagues,
> 
> did anyone of you succeed in compiling cp2k with the ACML library? We
> have an Opteron Cluster here and we might buy a Bulldozer-based
> workstation. Therefore I want to test ACML against the currently
> installed MKL-Version to see if it runs faster.
> 
> Compiling of the trunk version is ok, but running C.inp in tests/QS
> gives a SEGFAULT at the SCF wavefunction optimization stage.
> 
> arch file:
> 
> CC       = mpicc
> CPP      =
> 
> FC       = mpif90
> LD       = mpif90
> 
> AR       = ar -r
> 
> CPPFLAGS =
> DFLAGS   = -D__GFORTRAN  -D__FFTSG -D__parallel -D__BLACS
> -D__SCALAPACK -D__FFTW3
> FCFLAGS  = -O2 -ffast-math -funroll-loops -ftree-vectorize
> -march=native -ffree-form $(DFLAGS) \
>            -I~/soft/fftw-3.3/gfortran/include
> LDFLAGS  = $(FCFLAGS)
> LIBS     =
> ~/soft/scalapack/2.0.2/gfortran/4.6.1/acml_5.1.0/lib/libscalapack.a \
>             -L~/soft/acml5.1.0/gfortran/gfortran64/lib/ -lacml \
>               ~/soft/fftw-3.3/gfortran/lib/libfftw3.a
> 
> OBJECTS_ARCHITECTURE = machine_gfortran.o
> 
> gcc 4.6.1 / openmpi 1.4.5 / fftw 3.3
> Scalapack was compiled using the scalapack installer and ACML as
> library. All tests went fine.
> I tried ACML 4.4.0 and / or gcc 4.4.4 to no avail.
> 
> Thanks a lot for your help.
> 
> 
> -- 
> You received this message because you are subscribed to the Google
> Groups "cp2k" group.
> To view this discussion on the web visit
> https://groups.google.com/d/msg/cp2k/-/X0oocZDz8UkJ.
> To post to this group, send email to cp... at googlegroups.com.
> To unsubscribe from this group, send email to cp2k
> +unsub... at googlegroups.com.
> For more options, visit this group at
> http://groups.google.com/group/cp2k?hl=en.





More information about the CP2K-user mailing list