[CP2K:9511] Re: Same compilation problem on various machines

[Christoph Gorgulla]

Hi Kirill,

my pleasure, glad I could help :-)

Best wishes,
Jadzia



On Fri, Sep 29, 2017 at 1:37 PM, Kirill Zinovjev <kirill.... at gmail.com>
wrote:

> Hi Jadzia,
> You are totally right, thank you very much for pointing this out! Now my
> life is a bit easier :-)
>
> Best,
>
> Kirill
>
> пятница, 29 сентября 2017 г., 11:06:31 UTC+2 пользователь Jadzia написал:
>
>> Hi Kirill,
>>
>> yes, there might be no more i-pi patches for cp2k after version 2.4, but
>> to my knowledge this is because cp2k now supports it natively without any
>> patches. See the keyword  CP2K_INPUT / MOTION / DRIVER in the manual.
>>
>> Best wishes,
>> Jadzia
>>
>>
>>
>> On Wednesday, September 27, 2017 at 7:17:08 PM UTC+2, Kirill Zinovjev
>> wrote:
>>>
>>> Dear Andreas,
>>>
>>> Now it's working, thank you very much! I have to use an old version of
>>> cp2k because it will be interfaced with i-pi code for RPMD simulations and
>>> the latest i-pi patch for cp2k is for the version 2.4.
>>>
>>> Thanks again!
>>>
>>> Kirill
>>>
>>> понедельник, 25 сентября 2017 г., 16:50:51 UTC+2 пользователь Andreas
>>> Glöss написал:
>>>>
>>>> Dear Kirill,
>>>>
>>>> I'm wondering about why you want to compile CP2K - that has evolved
>>>> rapidly - in version 2.4, which is almost 4 years old. Things have changed
>>>> a lot - not only our build process, but also library versions, interfaces,
>>>> and ....
>>>>
>>>> However if you really want to use the (most recent) toolchain to
>>>> compile this old code you have to adapt the ARCH-files by hand. I attach
>>>> the modified SOPT ARCH-file, which misses XSMM, LIBXC and QUIP, because of
>>>> version conflicts. Also, LIBXSMM wasn't invented at that time.
>>>>
>>>> If you need LIBXC in combination with CP2K-2.4, you have to download
>>>> and recompile the entire toolchain in version eg. 17713:
>>>>
>>>> svn checkout -r 17713 https://svn.code.sf.net/p/cp2k
>>>> /code/trunk/cp2k/tools/toolchain toolchain
>>>> ... compile_as_before ...
>>>>
>>>> , then add -D__LIBXC2 to the DFLAGS.
>>>>
>>>> Hope this helps, but I strongly recommend a newer version of CP2K,
>>>> Andreas
>>>>
>>> --
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