[CP2K-user] [CP2K:20535] Re: cp2k compiled without plumed cmake

[Augustin Bussy]

Hi,

the compilation of CP2K with PLUMED via spack (and therefore CMake) is 
currently broken. There was a recent PR fixing it (
https://github.com/cp2k/cp2k/pull/3573), but it is only part of the 
development version of CP2K as of now.

You can either wait for the next CP2K release (soon) and the subsequent 
update of the spack package, or you can try and install the master branch 
of CP2K with spack. The latter option should work out of the box.

Best,

Augustin


On Tuesday 6 August 2024 at 12:34:17 UTC+2 Rangsiman Ketkaew wrote:

> How did you compile CP2K? When you installed a toolchain, did you request 
> the script to install PLUMED with an option "--with-plumed" ?
>
> Best,
> Rangsiman
>
> On Wednesday, July 10, 2024 at 2:38:18 PM UTC+2 Ivan Bosch wrote:
>
>> I have installed cp2k+plumed with spack but when I try to run it, I get 
>> this:
>> ------------------------------
>>
>>    - ___ *
>>    - / \ *
>>    - [ABORT] *
>>    - ___/ Requested to use plumed for metadynamics, but cp2k was not 
>>    compiled *
>>    - | with plumed support. *
>>    - O/| *
>>    - /| | *
>>    - / \ metadynamics.F:187 *
>>
>> ------------------------------
>>
>> What are the CMake flags required for cp2k to compile with plumed?
>>
>> Thanks, Ivan HPC DevOps
>>
>

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