<div dir="ltr">Here is a makefile that seems to work on Stampede:<div> </div><div>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) $<<div class="gmail_extra"> <div class="gmail_quote">On Thu, Oct 9, 2014 at 4:18 PM, Ondrej Marsalek <<a href="mailto:ondrej....@gmail.com" target="_blank">ondrej....@gmail.com</a>> wrote: <blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">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 -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>. </blockquote></div> </div></div></div>