[CP2K-user] [CP2K:21777] Re: failure to compile CP2K/2025.2 with ACE potentials

[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

On Mon, Aug 25, 2025 at 4:29 AM Frederick Stein <f.stein at hzdr.de> wrote:

> 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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