Using cp2k with ACML
raphael.... at gmail.com
Tue Jun 26 15:35:59 UTC 2012
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.
CC = mpicc
FC = mpif90
LD = mpif90
AR = ar -r
DFLAGS = -D__GFORTRAN -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
FCFLAGS = -O2 -ffast-math -funroll-loops -ftree-vectorize -march=native
-ffree-form $(DFLAGS) \
LDFLAGS = $(FCFLAGS)
-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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