CP2K compilation errors

Eric Shamay eric.... at gmail.com
Tue Jun 5 21:27:45 UTC 2007

As a followup to this topic:

I managed to get the popt fully compiled without error and the tests
seem to pass just fine. Here is the final arch file:

#       openmpi 1.2
#       mpiBLACS 1.1 with patch03
#       scalapack 1.8.0
PERL     = perl
CC       = mpicc
CPP      = cpp
FC       = mpif90 -FR
FC_fixed = mpif90 -FI
LD       = mpif90
AR       = ar -r

# Here are the locations of the newly built libraries
MKLLIB      = $(MKL)/lib/64

DFLAGS   = -D__INTEL -D__FFTSG -D__FFTW3 -D__parallel -D__BLACS -
D__SCALAPACK -I$(FFTW)/include
CPPFLAGS = -C $(DFLAGS) -P -traditional
FCFLAGS  = -O2 -Vaxlib -tpp2
LDFLAGS  = $(FCFLAGS) -L$(FFTW)/lib -L$(MPI)/lib -L$(BLACSLIB) -L$

LIBS     = $(SCALAPACK)/libscalapack.a\
            -lmkl -lguide -lmpi -lfftw3

OBJECTS_ARCHITECTURE = machine_intel.o

The difference from before is that the lapack library is the one from
the cluster MKL suite. After some discussion on the scalapack user
forum, it was made clear that the ATLAS lapack is not a complete
lapack library, and a specific vendor library (i.e. MKL) should be
used. Making that switch and eliminating ATLAS cleared up all the
undefined reference errors.

Thank you to everyone for the help!
~Eric Shamay

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