[CP2K:3873] Using cp2k with ACML
urban.b... at gmail.com
Wed Jun 27 10:20:10 CEST 2012
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
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) \
> 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 \
> 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.
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