[CP2K:4694] CP2K with Latest LIBXC

Ananya Mondal ananya... at gmail.com
Mon Oct 14 17:34:30 CEST 2013


Hi,
I have attached the arch file in this mail.

Thanking you.
Ananya


On Mon, Oct 14, 2013 at 11:27 AM, Alin Marin Elena <alinm... at gmail.com>wrote:

> Hi,
>
> this smells like a linking issue... you shall add the arch file too...
>
> regards,
> Alin
>
> On Mon 14 Oct 2013 11:20:57 Ananya Mondal wrote:
> > Dear Sir,
> > I have successfully compile the latest svn version of LIBXC with gnu
> > compiler
> > (I have attached the libxc_test.out file which i got from self-tests of
> > libxc.)
> > Then I have updated two files  libxc_funcs_m.F  and xc_libxc.F ( attached
> > here).
> > After that I have compile CP2K 2.4 successfully  without libxc.
> > But when i include the libxc, I got some error (full error file attached
> as
> > mk.out)
> >
> "/scratch2/scratchdirs/test123/LIBXC/cp2k-2_4-branch/cp2k/cp2k/makefiles/../
> > lib/libxc-gfortran-total/popt/libcp2k_lib.a(xc_libxc.o): In function
> > `__xc_libxc_MOD_libxc_lsd_eval':
> > xc_libxc.F:(.text+0x30b9): undefined reference to `xc_f90_func_init_'
> > xc_libxc.F:(.text+0x30c6): undefined reference to `xc_f90_info_family_'
> > xc_libxc.F:(.text+0x583e): undefined reference to `xc_f90_func_init_'
> > xc_libxc.F:(.text+0x58ef): undefined reference to
> > `xc_f90_gga_x_wpbeh_set_par_'
> > xc_libxc.F:(.text+0x591d): undefined reference to
> > `xc_f90_hyb_gga_xc_hse_set_par_'
> > xc_libxc.F:(.text+0x5968): undefined reference to `xc_f90_info_family_'
> > xc_libxc.F:(.text+0x5999): undefined reference to `xc_f90_func_end_'
> > xc_libxc.F:(.text+0x6589): undefined reference to `xc_f90_func_end_'
> > xc_libxc.F:(.text+0x66bd): undefined reference to `xc_f90_gga_exc_'
> >
> > Thanking you
> > A
> >
> >
> >
> > On Mon, Oct 14, 2013 at 5:07 AM, Jörg Saßmannshausen <
> >
> > j.sassma... at ucl.ac.uk> wrote:
> > > Dear Ananya,
> > >
> > > what is the error message you are getting? Did you manage to compile
> and
> > > test
> > > libxc?
> > >
> > > We would like to help but with the very little information you provide
> it
> > > is
> > > impossible (unless you are a psychic I would guess :D )
> > >
> > > All the best from a cold and wet London
> > >
> > > Jörg
> > >
> > > On Monday 14 October 2013 08:08:42 Ananya Mondal wrote:
> > > > *Dear CP2K Developers and Users,
> > > > *
> > > >
> > > > *I am trying to compile CP2K with the latest developer version of
> LIBXC,
> > >
> > > *
> > >
> > > > *(svn co http://www.tddft.org/svn/octopus/trunk/libxc/)
> > > > But I was unable to do that.
> > > > Has anyone already developed the latest LIBXC with CP2K?
> > > > *
> > > > *Thanking You,
> > > > Ananya *
> > >
> > > --
> > > *************************************************************
> > > Jörg Saßmannshausen
> > > University College London
> > > Department of Chemistry
> > > Gordon Street
> > > London
> > > WC1H 0AJ
> > >
> > > email: j.sassma... at ucl.ac.uk
> > > web: http://sassy.formativ.net
> > >
> > > Please avoid sending me Word or PowerPoint attachments.
> > > See http://www.gnu.org/philosophy/no-word-attachments.html
> > >
> > > --
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> --
> Without Questions there are no Answers!
> ______________________________________________________________________
> Dr. Alin Marin ELENA
> http://alin.elenaworld.net/
> ______________________________________________________________________
>
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