[CP2K:10458] Compiling & Installing CP2K v6.1 with LIBXC v4.2.2

[S Ling]

Hi

You need to make a small change in the arch file:

LIBS  =  -L${LIBXC}/lib -lxcf90 -lxc


->

LIBS  =  -L${LIBXC}/lib -lxcf03 -lxc


SL



On Wed, 27 Jun 2018 at 11:54, Chris <chrisch... at gmail.com> wrote:

> Hello all,
>
>
>
> I am trying to compile & install CP2K v6.1 on a cluster, and I get the
> following error messages:
>
>
>
> /global/cscratch1/sd/chapmanc/cp2k_data_hopefully/cp2k-6.1/lib/cori-intel/popt/libcp2kxc.a(xc_libxc.o):
> In function `xc_libxc_mp_libxc_lda_info_':
>
> /global/cscratch1/sd/chapmanc/cp2k_data_hopefully/cp2k-6.1/src/xc/xc_libxc.F:133:
> undefined reference to `xc_f03_lib_m_mp_xc_f03_func_init_'
>
> /global/cscratch1/sd/chapmanc/cp2k_data_hopefully/cp2k-6.1/src/xc/xc_libxc.F:134:
> undefined reference to `xc_f03_lib_m_mp_xc_f03_func_get_info_'
>
> /global/cscratch1/sd/chapmanc/cp2k_data_hopefully/cp2k-6.1/src/xc/xc_libxc.F:138:
> undefined reference to `xc_f03_lib_m_mp_xc_f03_func_info_get_name_'
>
>
>
> (it continues on for 115 lines, but they all say more or less the same). I
> believe this has something to do with how I call the LIBXC library in the
> arch script, but I can’t quite figure out where the error is. I used the
> arch script that was previously used to compile & install CP2K (v4.1) on
> this cluster (specifically, the CORI cluster at NERSC) as a starting point
> (attached as arch_old.txt, which used LIBXC v3.0). I figured that I had to
> make some changes to the arch script (attached as arch_new.txt) since there
> were changes starting with LIBXC v4.0, but I apparently did not make the
> correct changes. Does anyone know if the error is in my arch script, or if
> it is in how I setup my LIBXC library, or something else?
>
>
>
> Thank you,
>
>
>
> Chris
>
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