[CP2K:2735] Re: compiling on XT5

[Axel]

On May 24, 11:56 pm, ivaylo <ivo6i... at gmail.com> wrote:
> Hi,
> Many thanks for fixing the problem with compiling cp2k on the XT5.
> Can I also ask for some advice on the best ways to achieve scaling
> on the XT5 platform? Any pointers/suggestions would be greatly
> appreciated.

you best shot is probably using one MPI task per processor socket
(i.e. two MPI tasks per node) and then experiment with OpenMP.

that is what i found with classical MD codes and was confirmed
by people using finite element methods.

cheers,
   axel.

>
> Regards,
> Ivaylo
>
> On May 21, 4:32 am, IBethune <ibet... at epcc.ed.ac.uk> wrote:
>
>
>
> > This is now fixed in CVS.  Thanks Urban!
>
> > On May 19, 12:54 am, ivaylo <ivo6i... at gmail.com> wrote:
>
> > > Hi all,
> > > Has anyone encountered the following when trying to compile on Cray
> > > XT5?
>
> > > ------------------
> > > ftn  -c -freeform -I/opt/fftw/3.1.1/cnos/include/
> > > qs_integrate_potential.f90
> > > /opt/cray/xt-asyncpe/3.7/bin/ftn: INFO: linux target is being used
>
> > > MODULE qs_integrate_potential
> > >        ^
> > > pathf95-855 pathf90-3.2.99: ERROR QS_INTEGRATE_POTENTIAL, File =
> > > qs_integrate_potential.f90, Line = 30, Column = 8
> > >   The compiler has detected errors in module
> > > "QS_INTEGRATE_POTENTIAL".  No module information file will be created
> > > for this module.
>
> > >     CALL dbcsr_distribution_make_threads(dist)
> > >                                          ^
> > > pathf95-1688 pathf90-3.2.99: ERROR INTEGRATE_V_RSPACE, File =
> > > qs_integrate_potential.f90, Line = 869, Column = 42
> > >   Because dummy argument DIST is volatile, this actual argument is not
> > > allowed
>
> > >         CALL dbcsr_distribution_make_threads(dist)
> > > ----------------
> > > Thanks,
> > > Ivaylo
>
> > > Compiling with pathscale on XT5 and the following settings:
> > > -------------------
> > > CC       = cc
> > > CPP      = cpp
> > > FC       = ftn
> > > LD       = ftn
> > > AR       = ar -r
> > > DFLAGS   = -D__XT5 -D__FFTW3 -D__FFTSG -D__parallel -D__BLACS -
> > > D__SCALAPACK -D__NO_STATM_ACCESS
> > > CPPFLAGS = -traditional -C $(DFLAGS) -P -I/opt/fftw/3.1.1/cnos/include
> > > FCFLAGS  = -freeform -I/opt/fftw/3.1.1/cnos/include
> > > LDFLAGS  = $(FCFLAGS) -static
> > > LIBS     = -L/opt/fftw/3.1.1/cnos/lib -lfftw3 -lfftw3f
> > > -------------------
>
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