[CP2K:5730] CP2K build on Stampede

[Ondrej Marsalek]

Thanks, that worked. Have you also tried with the default MVAPICH2?
Were there any differences?

I am now trying to put together a psmp build, but so far only got a
binary that hangs on startup. If anyone has Stampede build settings
(and perhaps an example run script) for psmp, I would be interested.

Ondrej

On Fri, Oct 10, 2014 at 8:20 PM, Hanning Chen <chenh... at gmail.com> wrote:
> Here is a makefile that seems to work on Stampede:
>
> INTEL13_FFTW3_LIB = /opt/apps/intel13/impi_4_1/fftw3/3.3.2/lib
>
> INTEL13_FFTW3_INC = /opt/apps/intel13/impi_4_1/fftw3/3.3.2/include
>
> LIBINT_LIB = $(HOME)/libint/lib
>
> LIBXC_LIB = $(HOME)/libxc2/lib
>
> TACC_MKL_LIB = /opt/apps/intel/13/composer_xe_2013.2.146/mkl/lib/intel64
>
> TACC_MKL_INC = /opt/apps/intel/13/composer_xe_2013.2.146/mkl/include
>
>
> CC       = mpicc
>
> CPP      =
>
> FC       = mpif90
>
> LD       = mpif90
>
> AR       = ar -r
>
> DFLAGS   = -D__LIBXC2 -D__LIBINT -D__INTEL -D__FFTSG -D__parallel -D__BLACS
> -D__SCALAPACK -D__FFTW3
>
> CPPFLAGS =
>
> FCFLAGS  = $(DFLAGS) -I$(TACC_MKL_INC) -I$(INTEL13_FFTW3_INC) -O2 -xHost
> -heap-arrays 64 -fpp -free
>
> FCFLAGS2 = $(DFLAGS) -I$(TACC_MKL_INC) -I$(INTEL13_FFTW3_INC) -O1 -xHost
> -heap-arrays 64 -fpp -free
>
> LDFLAGS  = $(FCFLAGS)
>
> LIBS     = $(LIBXC_LIB)/libxc.a $(LIBINT_LIB)/libderiv.a
> $(LIBINT_LIB)/libint.a -lstdc++ $(TACC_MKL_LIB)/libmkl_scalapack_lp64.a
> -Wl,--start-group  $(TACC_MKL_LIB)/libmkl_intel_lp64.a
> $(TACC_MKL_LIB)/libmkl_sequential.a $(TACC_MKL_LIB)/libmkl_core.a
> $(TACC_MKL_LIB)/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group -lpthread -lm
> -L$(INTEL13_FFTW3_LIB) -lfftw3
>
>
> OBJECTS_ARCHITECTURE = machine_intel.o
>
>
>
> graphcon.o: graphcon.F
>
>         $(FC) -c $(FCFLAGS2) $<
>
>
> et_coupling.o: et_coupling.F
>
>         $(FC) -c $(FCFLAGS2) $<
>
>
> qs_vxc_atom.o: qs_vxc_atom.F
>
>         $(FC) -c $(FCFLAGS2) $<
>
>
> On Thu, Oct 9, 2014 at 4:18 PM, Ondrej Marsalek <ondrej.... at gmail.com>
> wrote:
>>
>> Dear CP2K users,
>>
>> I would like to use CP2K on the Stampede Supercomputer. I don't see it
>> in the list of official modules, but perhaps somebody has a private
>> build. If so, would you be willing to share build settings and the
>> modules that you have used?
>>
>> Thank you,
>> Ondrej
>>
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