[CP2K-user] installation problem cp2k-8.1 with libxc-5.1.3

[Frederick Stein]

Dear Samir,

The toolchain of the master trunk includes libXC 5.1.3. Use either that one 
or 
http://www.tddft.org/programs/libxc/down.php?file=5.1.3/libxc-5.1.3.tar.gz 
or https://www.cp2k.org/static/downloads/libxc-5.1.3.tar.gz .
Best,
Frederick
abde... at gmail.com schrieb am Sonntag, 25. April 2021 um 15:18:36 UTC+2:

> Dear Frederick,
> No, I don't have a special interest in libxc 6.0. Could you please send me 
> the link for the libXC 5.1.3 trunk version.
> Many many thanks,
> Samir
>
> On Sunday, 25 April 2021 at 13:58:33 UTC+1 Frederick Stein wrote:
>
>> Dear Samir,
>>
>> For now, we are not interested in moving to LibXC 6.0 because there is 
>> for now no official release. I would recommend to use LibXC 5.1.3 with the 
>> trunk version of CP2K if functionalities of LibXC 5.x are requested. Do you 
>> really need LibC 6.0 instead of LibXC 5.x?
>>
>> I have downloaded and compiled the trunk version of LibXC and I have the 
>> .mod file. I have compiled the LibXC master branch with "autoreconf -i && 
>> ./configure --prefix=PATH/TO/LIBXC && make && make check && make install" 
>> without any additional flags. So, LibXC should provide the Fortran bindings 
>> automatically. How are you compiling LibXC? If you are not doing anything 
>> different than me, you have to ask the LibXC developers directly.
>>
>> Best,
>> Frederick
>>
>> abde... at gmail.com schrieb am Sonntag, 25. April 2021 um 04:02:30 
>> UTC+2:
>>
>>> Dear Frederick,
>>> I downloaded a master version of libxc (6.0.0),tested it and installed 
>>> it successfully.
>>> when cp2k tries to link with it, it says:
>>> /home/samir/CP2K/cp2k-8.1/src/xc/xc_libxc_wrap.F:34:7:
>>>
>>>    34 |    USE xc_f03_lib_m, ONLY: xc_f03_func_end, &
>>>       |       1
>>> Fatal Error: Cannot open module file ‘xc_f03_lib_m.mod’ for reading at 
>>> (1): No such file or directory
>>>
>>> I thought that the problem may be that it could not find the .mod file 
>>> in the include directory but it's not the case as this file does not exist 
>>> anywhere in my system.
>>> Is there a way to make the libxc produce that file?
>>> Many many thanks for your help,
>>> yours,
>>> Samir
>>>
>>> On Saturday, 24 April 2021 at 06:29:31 UTC+1 Frederick Stein wrote:
>>>
>>>> Dear Samir,
>>>>
>>>> CP2K 8.1 does not work with LibXC 5.1.3 because of the interface 
>>>> problem in xc_libxc.F you have found. In the trunk, it has been fixed. That 
>>>> means if you have to stick to CP2K 8.1, you cannot use LibXC 5.x. If you 
>>>> definitely need functionality from LibXC 5.x, download and compile the 
>>>> trunk version (master branch) of LibXC or wait for the next CP2K release.
>>>>
>>>> Best,
>>>> Frederick
>>>>
>>>> abde... at gmail.com schrieb am Samstag, 24. April 2021 um 03:38:56 
>>>> UTC+2:
>>>>
>>>>> Hello every one,
>>>>> I am compiling cp2k-8.1 with libxc-5.1.3. but when it comes to link 
>>>>> with the libxc it crash with: 
>>>>> /home/samir/CP2K/cp2k-8.1/src/xc/xc_libxc.F:1648:66:
>>>>>
>>>>>  1648 |                   CALL xc_f03_lda_exc(xc_func, 1, rhov(1, 1), 
>>>>> exc)
>>>>>       
>>>>> |                                                                  1
>>>>> Error: Type mismatch in argument ‘np’ at (1); passed INTEGER(4) to 
>>>>> INTEGER(8)
>>>>> /home/samir/CP2K/cp2k-8.1/src/xc/xc_libxc.F:1661:73:
>>>>>
>>>>>  1661 |                   CALL xc_f03_lda_vxc(xc_func, 1, rhov(1, 1), 
>>>>> vrho(1, 1))
>>>>>       
>>>>> |                                                                         1
>>>>> I tried changing npoints integer to integer(8) in xc_libxc.F but still 
>>>>> have the same problem.
>>>>>
>>>>> I don't know whether the problem comes from the xc_libxc.F cp2k-8.1 
>>>>> program or the libxc-5.1.3 programs.
>>>>> I did not have such a problem when I was using cp2k-6.1 with 
>>>>> libxc-4....
>>>>> I am using mpif90 (gfortran wrapper)
>>>>> Many many thanks,
>>>>> Samir
>>>>>
>>>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210425/77e0d2fb/attachment.htm>