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doku:cp2k

cp2k-2.4.0

Libraries

libin 1.1.5: is needed. 2.0.3 does not work

libint-2.0.3-stable.tgz

CXX=icpc CC=icc ./configure --prefix=<path_of_your_choice>/libs --with-cxx-optflags=-O3

libxc-2.0.1.tar.gz

F77=ifort FC=ifort CC=icc CFLAGS=-O3 ./configure --prefix=<path_of_your_choice>/libs

cp2k

Bug with intel 13 compilers: https://groups.google.com/forum/#!msg/cp2k/LorI2Z4pQgc/J8NqdO-wQ2MJ

own arch file:

CC= icc -openmp -mkl=parallel
CPP=

FC=mpiifort -openmp -mkl=parallel
LD=mpiifort

AR       = ar -r
DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -D__FFTW3
CPPFLAGS =
FCFLAGS  = $(DFLAGS) -I$(INTEL_INC) -O3 -xHOST -funroll-loops -fpp -free -I<path_of_your_choice>/libs/include -I/opt/intel/mkl/include/fftw
FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -O1 -xHOST -fpp -free
LDFLAGS  = $(FCFLAGS) -I$(INTEL_INC) -L<path_of_your_choice>/libs/lib
#LIBS     =  -lfftw3xf_intel -lderiv -lint -lstdc++  -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lpthread -lm -lmkl_core -lxc
LIBS     =  -L<path_of_your_choice>/libs/lib -lfftw3xf_intel -lint2 -lstdc++  -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lpthread -lm -liomp5 -lmkl_intel_thread -lmkl_intel_lp64 -lmkl_core -lxc

OBJECTS_ARCHITECTURE = machine_intel.o


graphcon.o: graphcon.F
        $(FC) -c $(FCFLAGS2) $<
doku/cp2k.txt · Last modified: 2014/05/14 11:50 by markus