Parallel CP2K installation using MKL

[Andreas Glöss]

Hi,

Maybe this POPT-Arch-File is a better starting point:

######## SNIP HERE #################################################
# - Intel icc      ClusterStudio 15 (composer_xe_2015.0.090)
# - Intel ifort    ClusterStudio 15 (composer_xe_2015.0.090)
# - Intel MPI      ClusterStudio 15 (composer_xe_2015.0.090)
# - Intel MKL      ClusterStudio 15 (composer_xe_2015.1.133)
# - Intel FFTW3    ClusterStudio 15 (composer_xe_2015.0.090)

# LIB's and INC's ######################################################
INTEL_MKL_LIB = $(MKLROOT)/lib/intel64

LIBS     = $(INTEL_MKL_LIB)/libmkl_scalapack_lp64.a \
           -Wl,--start-group \
             $(INTEL_MKL_LIB)/libmkl_intel_lp64.a \
             $(INTEL_MKL_LIB)/libmkl_core.a \
             $(INTEL_MKL_LIB)/libmkl_sequential.a \
           -Wl,--end-group \
           $(INTEL_MKL_LIB)/libmkl_blacs_intelmpi_lp64.a \
           -lpthread -lm

INCS     =  -I$(MKLROOT)/include
INCS    +=  -I$(MKLROOT)/include/fftw

# PROG's ###############################################################
CC       = icc
CPP      =
FC       = mpiifort
LD       = mpiifort
AR       = ar -r

# FLAG's ###############################################################
DFLAGS   = -D__parallel -D__SCALAPACK \
           -D__MKL \
           -D__FFTW3

CPPFLAGS =
CFLAGS   = $(DFLAGS) $(INCS) -O3 -xHost
FCFLAGS  = $(DFLAGS) $(INCS) -O3 -xHost -fpp -free $(INCS)
LDFLAGS  = $(FCFLAGS) -static-intel $(LIBS)
######## SNIP HERE ################################################# 

Best regards,
Andreas
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