Using cp2k with ACML

Dr_Nick raphael.... at gmail.com
Tue Jun 26 17:35:59 CEST 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

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.
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