[CP2K:5718] CP2K build on Stampede

[Hanning Chen]

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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