CP2K compilation errors

akohlmey akoh... at gmail.com
Fri Jun 1 23:41:22 CEST 2007



On Jun 1, 5:27 pm, Eric Shamay <eric.... at gmail.com> wrote:
> BLACS installed just fine, and the tester verified a 100% pass. I then
> installed scalapack. Here's my current popt arch file:



>
> PERL     = perl
> CC       = mpicc
> CPP      = cpp
> FC       = mpif90 -FR
> FC_fixed = mpif90 -FI
> LD       = mpif90
> AR       = ar -r
> BLACS    = $(HOME)/tmp/BLACS
> DFLAGS   = -D__INTEL -D__FFTSG -D__FFTW3 -D__parallel -D__BLACS -
> D__SCALAPACK -I$(FFTW)/include -I$(MKL)/include
> CPPFLAGS = -C $(DFLAGS) -P -traditional
> FCFLAGS  = -O2 -Vaxlib -tpp2
> LDFLAGS  = $(FCFLAGS) -L$(FFTW)/lib -L$(MPI)/lib -L$(MKL)/lib/64 -L$
> (BLACS)/LIB
> #LIBS     = -lmkl_scalapack -lmkl_blacsF77init -lmkl_blacs -
> lmkl_lapack -lmkl -lguide -lmpi -lfftw3
> LIBS     = -lmkl_scalapack -$(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a -$
> (BLACS)/LIB/blacs_MPI-LINUX-0.a -lmkl_lapack -lmkl -      lguide -lmpi
> -lfftw3
>
> OBJECTS_ARCHITECTURE = machine_intel.o
>
> I've installed openmpi 1.2, and I thought that by pointing to the new
> blacs files (as above) that it would take care of the problem. This

wait! did you compile BLACS against openmpi 1.2 or not?

when you have multiple copies of MPI and Libraries around,
you have to make sure that you are always using a consistent
set for everything. in general, you cannot expect that different
versions of a software are fully foward and backward compatible.

> doesn't seem to work. Using the commented LIBS line causes the
> compiler to use the cluster mkl libraries, and the compilation works
> just fine, the uncommented one does not compile.

> Do I need to recompile BLACS and scalapack if using a newer version of
> openmpi?

what are the compilation errors?

cheers,
   axel.
> ~Eric




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