failure to compile CP2K/2025.2 with ACE potentials

[NUCP2K]

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 

[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

[Hanning Chen]

Dear Frederick,

  I think I used a wrong version of ML-PACE. After I changed to lammps-user-pace-v.2023.11.25.fix2, it worked!

Thanks.

Hanning

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