[CP2K:1677] libint wrapper for Intel compiler

[Teodoro Laino]

Hi Lukasz,

there's no need of any patch.. if you look in the directory:

cp2k/libint_tools/

there's already the wrapper you need with all instructions on how to use it.
This must be linked.. so an additional trivial modification to your arch 
file is necessary.
Hope this helps!
Teo

Lukasz Walewski wrote:
> Hi,
>
> My compilation of CP2K (popt version) with IFC Version 10.1 and MKL
> 10.0.3.020 without libint works fine and all the regression tests pass
> except for 35 due to the lack of libint. After turning the libint
> support on (-D__LIBINT) and having actual libint compiled the following
> linking error shows up:
>
> ifort -D__INTEL -D__parallel -D__BLACS -D__SCALAPACK -D__FFTSG -D__FFTW3
> -D__FFTMKL -D__LIBINT -fpp -free -heap-arrays 64
> -I/home/hforbert/opt/openmpi1.2.5/include
> -I/opt/intel/mkl/10.0.3.020/include -O3 -funroll-loops -fp-model precise
> -pc64 -D__COMPILE_ARCH="\"Linux-x86-64-intel\"" -D__COMPILE_DATE="\"Mon
> Dec 22 10:26:54 CET 2008\"" -D__COMPILE_HOST="\"magrathea\""
> -D__COMPILE_LASTCVS="\"D\"" -L/opt/intel/mkl/10.0.3.020/lib/em64t
> -L/home/hforbert/opt/openmpi1.2.5/lib
> -L/home/lwalewsk/opt/libint-1.1.2/lib -static-intel -pthread
> -o /home/lwalewsk/rt/cp2k/makefiles/../exe/Linux-x86-64-intel/cp2k.popt
> cp2k.o /home/lwalewsk/rt/cp2k/makefiles/../lib/Linux-x86-64-intel/popt/libcp2k_lib.a /home/lwalewsk/rt/cp2k/makefiles/../lib/Linux-x86-64-intel/popt/libcp2k_fft_lib.a /home/lwalewsk/rt/cp2k/makefiles/../lib/Linux-x86-64-intel/popt/libcp2k_base_lib.a  -lfftw3 -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_lapack -lmkl_core -lguide -lmpi_f77 -lmpi -lopen-rte -lopen-pal -ldl -Wl,--export-dynamic -lnsl -lutil -lm -ldl -lderiv -lint -lstdc++
> /home/lwalewsk/rt/cp2k/makefiles/../lib/Linux-x86-64-intel/popt/libcp2k_lib.a(hfx_libint_wrapper.o)(.text+0x9e): In function `hfx_libint_wrapper_mp_get_derivs_':
> /home/lwalewsk/rt/cp2k/makefiles/../src/hfx_libint_wrapper.F: undefined
> reference to `wrap_to_build_deriv1_eri'
> /home/lwalewsk/rt/cp2k/makefiles/../lib/Linux-x86-64-intel/popt/libcp2k_lib.a(hfx_libint_wrapper.o)(.text+0x2a1): In function `hfx_libint_wrapper_mp_get_eris_':
> /home/lwalewsk/rt/cp2k/makefiles/../src/hfx_libint_wrapper.F: undefined
> reference to `wrap_to_build_eri'
> make[1]: ***
> [/home/lwalewsk/rt/cp2k/makefiles/../exe/Linux-x86-64-intel/cp2k.popt]
> Error 1
> make[1]: Leaving directory
> `/data/prefect/lwalewsk/rt/cp2k/obj/Linux-x86-64-intel/popt'
> make: *** [build] Error 2
>
> Looking into src/hfx_libint_wrapper.F in the #elif defined (__INTEL)
> section there is
>   TYPE(C_FUNPTR),
> DIMENSION(0:build_eri_size,0:build_eri_size,0:build_eri_size,0:build_eri_size), BIND(C) :: build_eri
> declaration at line 335 but then the wrapper is bound to
> "wrap_to_build_eri":
>     FUNCTION wrapper_build_eri(na, nb, nc, nd, lib) BIND(C,
> name="wrap_to_build_eri")
> at line 341.
>
> On the other hand what is really defined in the libint.a library is
> build_eri:
>
> lwalewsk at magrathea:~/opt/libint-1.1.2> nm lib/libint.a | grep build_eri
> 0000000000000000 B build_eri
>
> So we need to bind our wrapper_build_eri to build_eri and not to
> wrap_to_build_eri - am I right ? If so, then the line 341 of
> src/hfx_libint_wrapper.F should be replaced by:
>
>     FUNCTION wrapper_build_eri(na, nb, nc, nd, lib) BIND(C,
> name="build_eri")
>
> The same applies to build_deriv1_eri function. After making the
> appropriate changes (see the attached patch) the compilation process
> ends up cleanly.
>
> The same problem might affect the NAG compiler version of the wrapper
> but I did not check this.
>
> Merry Christmas!
> Lukasz
>
>
> >
>