Problem in building cp2k with libint

afs alexan... at uni-graz.at
Thu Apr 16 10:41:53 UTC 2009


dear all,

I'm trying to make cp2k including HF exchange for the x86-64
architecture using intel ifort (10.1.018), icc (10.1.018) and mkl
(10.0.4.023).

cp2k without libint works smoothly; no errors occured during
installation of libint-1.1.2 and compilation of the wrapper (following
the instructions in the installation guide).

For making cp2k with libint I use the following settings in the ARCH
file

CC       = icc
CPP      = cpp
FC       = ifort
LD       = ifort
AR       = ar -r
DFLAGS   = -D__INTEL -D__FFTSG -D__FFTMKL -D__LIBINT
CPPFLAGS = -C -traditional $(DFLAGS) -I$(INTEL_INC)
FCFLAGS  = $(DFLAGS) -I$(INTEL_INC) -O2 -xW -heap-arrays 64 -fpp -free
LDFLAGS  = $(FCFLAGS)
LIBS     = /home/sax/cp2k/libint_tools/libint_cpp_wrapper_i.o\
-L/opt/intel/mkl/10.0.4.023/lib/em64t -lmkl_lapack64 -lmkl -lguide\
/opt/intel/mkl/10.0.4.023/lib/em64t/libfftw3xf_intel.a\
/usr/local/libint/1.1.2-stable/intel/lib/libderiv.a\
/usr/local/libint/1.1.2-stable/intel/lib/libdint.a\
-lstdc++ -lpthread

OBJECTS_ARCHITECTURE = machine_intel.o

(The .o file of the wrapper was renamed to libint_cpp_wrapper_i.o)

The following error occurs during the make of cp2k

ar: creating /home/sax/cp2k/makefiles/../lib/Linux-x86-64-ifort/sopt/
libcp2k_lib.a
ifort -D__INTEL -D__FFTSG -D__FFTMKL -D__LIBINT  -I -O2 -xW -heap-
arrays 64 -fpp -free  -o /home/sax/cp2k/makefiles/../exe/Linux-x86-64-
ifort/cp2k.sopt cp2k.o /home/sax/cp2k/makefiles/../lib/Linux-x86-64-
ifort/sopt/libcp2k_lib.a /home/sax/cp2k/makefiles/../lib/Linux-x86-64-
ifort/sopt/libcp2k_fft_lib.a /home/sax/cp2k/makefiles/../lib/Linux-
x86-64-ifort/sopt/libcp2k_base_lib.a  /home/sax/cp2k/libint_tools/
libint_cpp_wrapper_i.o -L/opt/intel/mkl/10.0.4.023/lib/em64t -
lmkl_lapack64 -lmkl -lguide /opt/intel/mkl/10.0.4.023/lib/em64t/
libfftw3xf_intel.a /usr/local/libint/1.1.2-stable/intel/lib/
libderiv.a /usr/local/libint/1.1.2-stable/intel/lib/libdint.a -lstdc++
-lpthread
/home/sax/cp2k/makefiles/../lib/Linux-x86-64-ifort/sopt/libcp2k_lib.a
(hfx_libint_wrapper.o): In function
`hfx_libint_wrapper_mp_terminate_libint_':
hfx_libint_wrapper.f90:(.text+0x410): undefined reference to
`free_libint'
/home/sax/cp2k/makefiles/../lib/Linux-x86-64-ifort/sopt/libcp2k_lib.a
(hfx_libint_wrapper.o): In function
`hfx_libint_wrapper_mp_initialize_libint_':
hfx_libint_wrapper.f90:(.text+0x435): undefined reference to
`init_libint_base'
hfx_libint_wrapper.f90:(.text+0x447): undefined reference to
`init_libint'
/home/sax/cp2k/libint_tools/libint_cpp_wrapper_i.o: In function
`wrapper_free_libint_':
libint_cpp_wrapper.cpp:(.text+0xa): undefined reference to
`free_libint'
/home/sax/cp2k/libint_tools/libint_cpp_wrapper_i.o: In function
`wrapper_init_lib_':
libint_cpp_wrapper.cpp:(.text+0x232): undefined reference to
`init_libint_base'
libint_cpp_wrapper.cpp:(.text+0x242): undefined reference to
`init_libint'
/usr/local/libint/1.1.2-stable/intel/lib/libderiv.a
(d12hrr_order_00dd.o): In function `d12hrr_order_00dd(Libderiv_t*,
int)':
d12hrr_order_00dd.cc:(.text+0xf2e): undefined reference to
`hrr3_build_dp(double const*, double*, double*, double*, int)'

What is wrong with my settings?

alex


More information about the CP2K-user mailing list