[CP2K-user] cp2k + libxc-5.0.0

[Luca]

Dear Matthias

thank you a lot for your help!.
Best Regards

Luca

On Saturday, May 2, 2020 at 10:16:59 PM UTC+2, Matthias Krack wrote:
>
> Hi Luca
>
> that error is caused by a change in the build of libxc 5.0.0 with respect 
> to 4.3.4. Check that issue <https://gitlab.com/libxc/libxc/-/issues/183> 
> on the libxc pages. Just wait for the next libxc 5.x release which should 
> have again the Fortran 2003 bindings labelled with f03. That should fix the 
> issue.
>
> Best regards
>
> Matthias
>
> On Saturday, 2 May 2020 19:23:10 UTC+2, Luca wrote:
>>
>> Dear Developers
>>
>> I am trying to install CP2K wìth the latest libxc library (5.0.0), which 
>> contains many new functionals.
>> Unfortunately, I get the following error:
>>
>>
>> --------------------------------------------------------------------------------------------
>>
>> s_2018.5.274/linux/mkl/include/fftw -O2 -fopenmp -fpp -free -heap-arrays 
>> 64 -I/home/ /LIBS/INTEL/18/install/libxc500/include 
>> -I/home/LIBS/INTEL/18/install/libint260-lmax6/include  
>> -D__COMPILE_ARCH="\"Linux-ia64-intel18_ld_lxc500_lbnt260\"" 
>> -D__COMPILE_DATE="\"sab  2 mag 2020, 18.07.34, CEST\"" 
>> -D__COMPILE_HOST="\"ngrowth1\"" -D__COMPILE_REVISION="\"git:3988e81\"" 
>> -D__DATA_DIR="\"/home/ /CODES/INTEL/18/build/cp2k/data\"" 
>> -D__SHORT_FILE__="\"domain_submatrix_methods.F\"" 
>> -I'/home//CODES/INTEL/18/build/cp2k/src/' 
>> -I'/home/CODES/INTEL/18/build/cp2k/obj/Linux-ia64-intel18_ld_lxc500_lbnt260/psmp/exts/dbcsr' 
>> domain_submatrix_methods.F90 
>>
>> /home/CODES/INTEL/18/build/cp2k/src/xc/xc_libxc_wrap.F(32): error #7002: 
>> Error in opening the compiled module file.  Check INCLUDE paths.   
>> [XC_F03_LIB_M]
>>
>>    USE xc_f03_lib_m, ONLY: xc_f03_func_end, &
>>
>> -------^
>>
>> /home/CODES/INTEL/18/build/cp2k/src/xc/xc_libxc_wrap.F(137): error #6457: 
>> This derived type name has not been declared.   [XC_F03_FUNC_INFO_T]
>>
>>       TYPE(xc_f03_func_info_t), INTENT(IN)               :: xc_info
>>
>> ----------------------------------------------------------------------------------
>>
>>
>> I checked the include path and I gave to cp2k the correct one. 
>> Is there a new flag to add to the arch file? 
>> Could you please help me with fixing the error?
>>
>> Best Regards.
>> Luca 
>>
>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200503/4a6094c2/attachment.htm>