Using cp2k with ACML

Dr_Nick raphael.... at
Tue Jun 26 15:35:59 UTC 2012

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

FCFLAGS  = -O2 -ffast-math -funroll-loops -ftree-vectorize -march=native 
-ffree-form $(DFLAGS) \
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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list