R: SOLVED - Compiling cp2k serial on x86_64 Intel Xeon Intel Ifort Suse Enterprise 9 (PARALLEL)

[Roberto Scipioni]

I eventually managed to solve the problem and fix it. 

The delicate point in the linkage. We should be careful to
to avoid the use of the ILP version of the MKL library, such as

/mkl/10.0.1.014/lib/em64t/libmkl_blacs_openmpi_ilp64.a

and replace it with the *most recommended* LP version as follows

/mkl/10.0.1.014/lib/em64t/libmkl_blacs_openmpi_lp64.a

For more details I strongly recommend to have a look at the 
following www site

http://www.unix.org/version2/whatsnew/lp64_wp.html

Roberto

--- Mer 22/10/08, Axel <akoh... at gmail.com> ha scritto:
Da: Axel <akoh... at gmail.com>
Oggetto: [CP2K:1477] Re: Compiling cp2k serial on x86_64 Intel Xeon Intel Ifort Suse  Enterprise 9 (PARALLEL)
A: "cp2k" <cp... at googlegroups.com>
Data: Mercoledì 22 ottobre 2008, 18:14

roberto,

there are a bunch of possible reasons for getting segmentation faults
with intel compilers. i already sent you my arch files that work well
with recent intel 10 compilers and reduce the optimization level where
the compiler has a tendency to miscompile cp2k, do larger local
allocations
on the heap and link with MKL in a way that it does no unwanted multi-
threading.

this all has been discussed in this forum repeatedly (try searching
the
google group for "intel fortran" or "ifort"...

cheers,
    axel.

On Oct 22, 3:12 am, Roberto Scipioni <robertino... at yahoo.it>
wrote:
> Hi all,
>
> Now I have been trying to make the parallel version work
> I used the arch file (I used ifort 10.0 and mkl 10)
>
> CC       = icc
> CPP      = cpp
> FC       = /opt/ompi_ifort10/bin/mpif90 -FR
> FC_fixed = /opt/ompi_ifort10/bin/mpif90 -FI
> LD       = /opt/ompi_ifort10/bin/mpif90 -i_dynamic -openmp
> AR       = ar -r
> DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
-D__FFTW3
> CPPFLAGS = -traditional -C $(DFLAGS) -P
> FCFLAGS  = $(DFLAGS) -O3 -Vaxlib
> LDFLAGS  = $(FCFLAGS) -L/opt/intel/mkl/10.0.1.014/lib/em64t/
> LIBS=/opt/intel/mkl/10.0.1.014/lib/em64t/libmkl_scalapack.a
/opt/intel/mkl/10.0.1.014/lib/em64t/libmkl_blacs_openmpi_ilp64.a
/opt/intel/mkl/10.0.1.014/lib/em64t/libmkl_em64t.a
/opt/FFTW/fftw-3.1.3/.libs/libfftw3.a -lguide -lpthread
>
> OBJECTS_ARCHITECTURE = machine_intel.o





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