CP2K compilation errors

Axel Kohlmeyer akoh... at gmail.com
Wed May 30 03:02:15 CEST 2007


eric,

did your BLACS compilation pass all the BLACS testers?

the fact, that it compiles successfully, does not mean that
it executes correctly. with a complex package like BLACS/ScaLAPACK
you need to make sure that this works correct independently.

i tried openmpi-1.1 and it did not work for me (x86_64, intel 9.1).
i upgraded to openmpi-1.2.1 and it worked.

cheers,
   axel.

On 5/29/07, Eric Shamay <eric.... at gmail.com> wrote:
>
> I've managed to get the entire program to compile. Here are the
> pertinent stats of the system:
>
> firstly, my arch file
> ---------------------------------------------
> PERL     = perl
> CC       = mpicc
> CPP      = cpp
> FC       = mpif90 -FR
> FC_fixed = mpif90 -FI
> LD       = mpif90
> AR       = ar -r
> MKLPATH  = $(MKL)/lib/64
> DFLAGS   = -D__INTEL -D__FFTSG -D__FFTW3 -D__parallel -D__BLACS -
> D__SCALAPACK -D__FFTMKL -I$(FFTW)/include -I$(MKL)/include
> CPPFLAGS = -C $(DFLAGS) -P -traditional
> FCFLAGS  = -O2 -Vaxlib -tpp2
> LDFLAGS  = $(FCFLAGS) -L$(HOME)/lib -L$(FFTW)/lib -L$(MPI)/lib -L$
> (MKL)/lib/64
> #LIBS     = -lmkl_scalapack -lmkl_blacsF77init -lmkl_blacs\
> #           -lmkl_lapack -lmkl -lguide -lmpi -lfftw3
> LIBS     = $(MKLPATH)/libmkl_blacs.a\
>                    $(MKLPATH)/libmkl_scalapack.a\
>                    $(MKLPATH)/libmkl_blacsF77init.a\
>                    $(MKLPATH)/libmkl_lapack.a\
>                    $(MKLPATH)/libmkl_blacs_intelmpi.a\
>                    $(MKLPATH)/libguide.a\
>                    -lpthread -lmpi -lmkl -lfftw3
>
> OBJECTS_ARCHITECTURE = machine_intel.o
> ---------------------------------------------
>
> intel/9.1 (for the compilers)
>
> > mpif90 -V
> Intel(R) Fortran Itanium(R) Compiler for Itanium(R)-based applications
> Version 9.1    Build 20070320 Package ID: <installpackageid>
>
> >mpicc -V
> Intel(R) C Itanium(R) Compiler for Itanium(R)-based applications
> Version 9.1    Build 20070320 Package ID: <installpackageid>
>
> mkl/7.2cluster_64
>
> fftw/3.1.1
>
> mpi/openmpi-1.1.5_intel-9.1
>
> This setup finishes through the entire compilation and exits without
> error. I then attempt to run a test as per the INSTALL file but by
> running the command:
>
> > mpirun -np 8 $PATH_TO_CP2KEXE H2O.inp > H2O.out
>

> So far all the help was right on track and I've finally been able to
> get it to compile, but now I'm stuck at this near-immediate crash
> after trying to run the program in parallel. Any further help would be
> greatly appreciated.
>
> ~Eric
>
>
>
>
>

--
=======================================================================
Axel Kohlmeyer   akoh... at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



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