[CP2K:98] Re: CP2K compilation errors

Eric Shamay eric.... at gmail.com
Wed May 30 03:22:45 CEST 2007


I'll install and run the testers, as I don't believe the sysadmin did indeed
do that. thanks for the pointer, I'll post once I have a result (or working
system!).

On 5/29/07, Axel Kohlmeyer <akoh... at gmail.com> wrote:
>
>
> 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.
>
> >
>


-- 
~E
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