[CP2K-user] [CP2K:21776] Re: failure to compile CP2K/2025.2 with ACE potentials

[Frederick Stein]

Hi NUCP2K,
How are you compiling CP2K? What version of ACE are you using? Our wrapper 
is tested with lammps-user-pace-v.2023.11.25.fix2. The missing symbols 
belong to files in CP2K to provide a C-interface to ACE as Fortran cannot 
handle the C++-templates used in ACE.
Best,
Frederick

NUCP2K schrieb am Sonntag, 24. August 2025 um 02:55:07 UTC+2:

> Hi, CP2K developers, 
>
>    I was trying to compile the newly released CP2K/2025.2 with -D__ACE, 
> but got the error messages below:
>
>       in function `__ace_wrapper_MOD_ace_model_release':
>
> ace_wrapper.F90:(.text+0x4c0): undefined reference to `AcePotFinalize'
>
>
> in function `__ace_wrapper_MOD_ace_model_compute':
>
> ace_wrapper.F90:(.text+0x7dc): undefined reference to `AcePotCompute'
>
>
> in function `__ace_wrapper_MOD_ace_model_initialize':
>
> ace_wrapper.F90:(.text+0x584): undefined reference to `AcePotInitialize'
>
>
>  I followed CP2K's instructions to install Lammps' ML-PACE interface, and 
> I do not think ML-PACE has any subroutines named AcePotInitialize, 
> AcePotCompute or AcePotFinalize.
>
>
>   Any hints?
>
>   
>
>   Thanks.
>
>
> Hanning 
>

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