[CP2K:3234] status of hybrid OpenMP+MPI version

[Urban Borštnik]

Hi Axel,

I successfully compile and run the development branch of CP2K in hybrid
MPI+OpenMP with gfortran (4.5.[02]) and MPICH2 (1.3.1).  About 100 of
the regtests give varying results and most of these seem to be within
numerical noise.

I use the following defines and compiler options

DFLAGS   = -D__GFORTRAN -D__FFTSG -D__parallel -D__SCALAPACK -D__BLACS -D__USE_CP2K_TRACE -D__HAS_smm_dnn -D__HAS_NO_OMP_3 -D__LIBINT
FCFLAGS  = -g -fopenmp -O3 -ffast-math -funroll-loops -ftree-vectorize -march=native -ffree-form -fcray-pointer $(DFLAGS) -I$(GFORTRAN_INC)

Also, avoid some threaded libraries such as GotoBLAS.

Cheers,
Urban

On Sun, 2011-05-08 at 16:20 -0700, Axel wrote:
> hi everybody,
> 
> 
> i would very much appreciate it if somebody could comment 
> on the status of the hybrid OpenMP+MPI version of cp2k.
> 
> 
> i am compiling cp2k on RHEL 6.0 using either gfortran 4.4.4
> as shipped with RHEL or intel fortran 11.1.072.
> 
> 
> the 2.1 branch only compiles with gfortran. intel fortran abends
> in the function make_threads in the file src/lib/dbscr_methods.F
> claiming that FORALL is not compatible with !$OMP SINGLE
> gfortran does not complain, but the resulting compile leads to
> bogus results when used with more than one thread.
> 
> 
> on the development branch, both gfortran and intel finish the 
> compile successfully. however, only the serial version compiled
> with gfortran seems to be working correctly (perhaps by accident?)
> which the parallel variant either hangs or dies in some mpi call.
> 
> 
> before i start digging deeper into this, e.g. to see which individual
> regtests fail and whether code or compiler have to be blamed, 
> can somebody here clue me in under which circumstances
> (arch, code version, compiler/OS versions) the OpenMP variant
> and - more importantly - the hybrid MPI+OpenMP compile 
> is supposed to work.
> 
> 
> thanks in advance,
>      axel.
> 
> 
> 
> 
> 
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