[CP2K:8167] Missing file on Compiling the trunk of 2015-11-30 ?

[Ari Paavo Seitsonen]

Dear Megha,

  My solution was:

                                             !XC_HYB_MGGA_X_M11,&
                                             XC_MGGA_X_M11,&


                                             !XC_MGGA_X_MS2H,&
                                             XC_HYB_MGGA_X_MS2H,&

ie commenting out the previous line and inserting the latter. This is what
is demonstrated already in the post Davide sent,

https://groups.google.com/forum/#!searchin/cp2k/xc_libxc_wrap.F/cp2k/XRLZsbmV7Hs/kdA5o1uJBwAJ

  I have noticed that in the git version of libxc the developers have many
more changes, I had to stick to a version from the first half of August in
order to avoid many more of such errors - or some new ones.

    Greetings from Paris,

       apsi


2016-09-17 1:42 GMT+02:00 Megha Anand <meghaan... at gmail.com>:

> Dear Davide,
>
> What modifications  you did in the src/xc/xc_libxc_wrap.F before
> compilation? I am getting the following error and I do not know how to fix
> this. Please help. Thanks,
> Megha
>
> /home/megha/programs/cp2k-3.0/src/xc/xc_libxc_wrap.F:58.65:
>
>
>                                              XC_HYB_GGA_X_N12_SX,&
>
>                                                                  1
>
> Error: Symbol 'xc_hyb_mgga_x_m11' referenced at (1) not found in module
> 'libxc_funcs_m'
>
> /home/megha/programs/cp2k-3.0/src/xc/xc_libxc_wrap.F:65.61:
>
>
>                                              XC_MGGA_X_M11_L,&
>
>                                                              1
>
> Error: Symbol 'xc_mgga_x_ms2h' referenced at (1) not found in module
> 'libxc_funcs_m'
>
> mpif90 -c -D__FFTW3 -D__LIBINT -D__LIBXC3 -D__LIBINT_MAX_AM=7
> -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4 -D__parallel -D__SCALAPACK -O2
> -ffast-math -ffree-form -ffree-line-length-none -ftree-vectorize
> -funroll-loops -mtune=native -I/include -I/share/apps/fftw/include/
> -I/home/megha/programs/libint-2.0.3-stable/include
> -I/home/megha/programs/libxc-3.0.0/include -D__COMPILE_ARCH="\"Linux-x86-64-gfortran\""
> -D__COMPILE_DATE="\"Fri Sep 16 15:53:44 EDT 2016\"" -D__COMPILE_HOST="\"
> artaxerxes.mit.edu\"" -D__COMPILE_REVISION="\"svn:16458\""
> -D__DATA_DIR="\"/home/megha/programs/cp2k-3.0/data\""
> -D__SHORT_FILE__="\"input/cp_linked_list_real.F\""
> /home/megha/programs/cp2k-3.0/src/input/cp_linked_list_real.F
>
> mpif90 -c -D__FFTW3 -D__LIBINT -D__LIBXC3 -D__LIBINT_MAX_AM=7
> -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4 -D__parallel -D__SCALAPACK -O2
> -ffast-math -ffree-form -ffree-line-length-none -ftree-vectorize
> -funroll-loops -mtune=native -I/include -I/share/apps/fftw/include/
> -I/home/megha/programs/libint-2.0.3-stable/include
> -I/home/megha/programs/libxc-3.0.0/include -D__COMPILE_ARCH="\"Linux-x86-64-gfortran\""
> -D__COMPILE_DATE="\"Fri Sep 16 15:53:44 EDT 2016\"" -D__COMPILE_HOST="\"
> artaxerxes.mit.edu\"" -D__COMPILE_REVISION="\"svn:16458\""
> -D__DATA_DIR="\"/home/megha/programs/cp2k-3.0/data\""
> -D__SHORT_FILE__="\"input/cp_linked_list_logical.F\""
> /home/megha/programs/cp2k-3.0/src/input/cp_linked_list_logical.F
>
> make[3]: *** [xc_libxc_wrap.o] Error 1
>
> make[3]: *** Waiting for unfinished jobs....
>
> make[2]: *** [all] Error 2
>
> make[1]: *** [popt] Error 2
>
> make: *** [all] Error 2
>
>
>
>
>
>
>
> On Sunday, May 15, 2016 at 5:35:55 AM UTC-4, David T wrote:
>>
>>
>> No i didn't.
>> I've done it now and that problem is fixed.
>>
>> just for completeness of info and to help other users, before having cp2k
>> compiled with libxc3 I also had to modify src/xc/xc_libxc_wrap.F as
>> explained here:
>>
>> https://groups.google.com/forum/#!searchin/cp2k/xc_libxc_
>> wrap.F/cp2k/XRLZsbmV7Hs/kdA5o1uJBwAJ
>>
>> Many Thanks
>> Davide
>>
>>
>> --
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-- 
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari Paavo Seitsonen / Ari.P.S... at iki.fi / http://www.iki.fi/~apsi/
    Ecole Normale Supérieure (ENS), Département de Chimie, Paris
    Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935
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