cp2k popt version complization success with gfortran-4.4.1

sst168 sunshou... at yahoo.com.cn
Thu Jul 29 04:57:08 CEST 2010


Just for the reference of others who are still struggling at complying
cp2k.
Softwares used:
gmp-4.3.2 & mpc-0.8.1 & mpfr-2.4.2   ---for gcc4.4
Gcc-4.4.1 & Openmp-1.3.3 & Intel MKL 10.0.5.025 & fftw-3.2.2 &
libint-1.1.4
---------------------------------------------------------------
INTEL_MKL10=/opt/intel/mkl/10.0.5.025/lib/em64t

CC       = cc
CPP      =
FC       = mpif90 -fopenmp -ffree-form -w -fno-second-underscore -
ffree-line-length-none
LD       = mpif90 -fopenmp -ffree-form -w -fno-second-underscore -
ffree-line-length-none
AR       = ar -r
DFLAGS   = -D__GFORTRAN -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
-D__FFTW3 -D__LIBINT
CPPFLAGS =
FCFLAGS  = -O2 -ffast-math -funroll-loops -ftree-vectorize -
march=native -ffree-form $(DFLAGS)
LDFLAGS  = $(FCFLAGS)

LIBS  = -L$(INTEL_MKL10) -lmkl_scalapack -lmkl_blacs_openmpi_lp64 -
lmkl_em64t -lguide -lpthread \
/ds20/zfliu/stsun/fftw322sun/lib/libfftw3.a \
/ds20/zfliu/stsun/cp2k/tools/hfx_tools/libint_tools/
libint_cpp_wrapper.o \
/ds20/zfliu/stsun/libint114/lib/libderiv.a \
/ds20/zfliu/stsun/libint114/lib/libint.a \
-lstdc++

OBJECTS_ARCHITECTURE = machine_gfortran.o

graphcon.o: graphcon.F
        $(FC) -c $(FCFLAGS2) $<
---------------------------------------------------------
Notes: The "-ffree-form " flag used in FC and LD is used to deal with
free format fortran files in cp2k which are not complied with FCFLAGS
(which also with -ffree-form) flag. This will avoid the errors of "Non-
numeric character in statement label".
Three days with pain and willing, finally got it. Hope this is useful
to other people.



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