Re: 回复： [CP2K:3251] status of hybrid OpenMP+MPI version

[Axel]

joerg,

There is another way of doing it as well: 

> I have added these lines here:
> compiler_args=-intel
> project=Open MPI
> project_short=OMPI
> version=1.4.3
> language=Fortran 77
> compiler_env=F77
> compiler_flags_env=FFLAGS
> compiler=ifort
> extra_includes=
> preprocessor_flags=
> compiler_flags=-pthread
> linker_flags=
> libs=-lmpi_f77 -lmpi -lopen-rte -lopen-pal   -ldl   -Wl,--export-dynamic 
> -lnsl 
> -lutil -lm -ldl -lgfortran
> required_file=
> includedir=${includedir}
> libdir=${libdir}
>
> to 
>  $OMPI_HOME/share/openmpi/mpif77-wrapper-data.txt
> (and similar for mpif90-wrapper-data.txt). All I need to do now is:
> mpif77 -intel
> and it calles the ifort compiler in my PATH and also links against the 
> libgfortran (which is handy if you are using libraries build with gfortran 
>
mixing fortran codes compiled with different fortran compilers is
a bad idea in my opinion; especially, if they use the same name
mangling scheme (at least for fortran 77 style calls). you may be
in for very some surprises.

> instead of ifort). It is probably similar to what Alex suggested.
> You get some warning but it is working (at least for me).
>
the warning is because intel fortran does not support the -pthread flag.

cheers,
     axel.


> My two pennies from a sunny London
>
> Jörg
>
>
> > 
> > > 2. for cp2k.popt:
> > we're after getting cp2k.psmp  working. not cp2k.popt
> > 
> > > INTEL_INC=/opt/intel/Compiler/11.1/072/mkl/include
> > > FFTW3_INC=.../fftw322/include
> > > 
> > > CC       = cc
> > > CPP      =
> > > FC       = mpif90 -FR
> > > #FC       = mpif90
> > > LD = mpif90 -i_dynamic -openmp
> > > AR       = ar -r
> > > #DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
> > > -D__FFTW3
> > > DFLAGS = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
> > > -D__FFTW3 -D__LIBINT
> > > CPPFLAGS = -C -traditional $(DFLAGS) -I$(INTEL_INC)
> > > FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -I$(FFTW3_INC) -O2 -xW -heap-arrays 
> 64
> > > -funroll-loops -fpp -free
> > > FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -I$(FFTW3_INC) -O1 -xW -heap-arrays
> > > 64 -funroll-loops -fpp -free
> > > LDFLAGS = $(FCFLAGS) -I$(INTEL_INC) -L/opt/intel/mkl/
> 10.1.0.015/lib/em64t
> > > #
> > > LIBS = -L/opt/intel/mkl/10.1.0.015/lib/em64t -lmkl_scalapack 
> -lmkl_em64t
> > > -lmkl_blacs_openmpi_lp64 -lguide -lpthread -lstdc++\
> > 
> > this may cause some issues unless you define OMP_NUM_THREADS=1 by 
> default.
> > an IMO better
> > solution is to link all intel libraries statically (so you don't have to
> > mess with LD_LIBRARY_PATH
> > after the compile) and use the sequential interface. e.g.
> > 
> > LDFLAGS  = $(FCFLAGS) -static-intel
> > LIBS     = -L/opt/intel/Compiler/11.1/072/mkl/lib/em64t
> > -Wl,--start-group,-Bstatic \
> > -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 \
> > -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -Wl,--end-group,-Bdynamic \
> > -lfftw3
> > 
> > this also works nicely for gfortran:
> > LDFLAGS  = $(FCFLAGS)
> > LIBS     = -L/opt/intel/Compiler/11.1/072/mkl/lib/em64t
> > -Wl,--start-group,-Bstatic \
> > -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 \
> > -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -Wl,--end-group,-Bdynamic \
> > -lfftw3
> > 
> > the resulting executables work very well on our clusters. with and 
> without
> > thread support in OpenMPI (n.b.: one of the really nice things about
> > OpenMPI is that i can swap the two MPI compiles without having to relink
> > cp2k).
> > 
> > now if only the cp2k.psmp binary would work, too. i would be a very happy
> > camper and my colleagues would have no more excuse to not run cp2k jobs
> > fast.
> > 
> > cheers,
> >     axel.
> > 
> > > .../fftw322/lib/libfftw3.a \
> > > .../libint114/lib/libderiv.a \
> > > .../libint114/lib/libint.a
> > > 
> > > OBJECTS_ARCHITECTURE = machine_intel.o
> > > 
> > > 
> > > graphcon.o: graphcon.F
> > > 
> > >         $(FC) -c $(FCFLAGS2)
> > > 
> > > ----------------------------------------------------------------
> > > "..." stands for your own direction.
> > > 
> > > 
> > > Best regards,
>
> -- 
> *************************************************************
> Jörg Saßmannshausen
> University College London
> Department of Chemistry
> Gordon Street
> London
> WC1H 0AJ 
>
> email: j.sas... at ucl.ac.uk
> web: http://sassy.formativ.net
>
> Please avoid sending me Word or PowerPoint attachments.
> See http://www.gnu.org/philosophy/no-word-attachments.html
>
>
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