[CP2K:1997] Problem in building cp2k with libint

[Jörg Saßmannshausen]

Dear Alex,

you might want to include  -I$(LIBINT_INCL)  in the CPPFLAGS line.

By the way, why intel C compiler and not gcc? From what I gathered and 
told, gcc is sufficient for cp2k.

All the best

Jörg


afs wrote:
> 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
> > 

-- 
*************************************************************
Jörg Saßmannshausen
Research Fellow
University of Strathclyde
Department of Pure and Applied Chemistry
295 Cathedral St.
Glasgow
G1 1XL

email: jorg.sassm... at strath.ac.uk
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