[CP2K-user] [CP2K:22163] Re: Optimization inputs PDOS with HSE06 level of theory and AI-MD

[Frederick Stein]

Dear Lorenzo,
Sorry, I forgot about your second question. Others may correct me if 
necessary. I can only guess. Can you run 2-3 MD steps and send us the 
timing report at the end of the CP2K output file? Do you run with 52 cores 
or do you use less? What hardware are you running on and which software 
stack do you use? Which version of CP2K are you talking about?
Usually, standard-DFT-calculations are most performant if the number of MPI 
ranks is a square number and you use at most 2 OpenMP threads per MPI rank.
Best,
Frederick

Lorenzo Lagasco schrieb am Samstag, 4. April 2026 um 19:25:02 UTC+2:

> Good afternoon,
> thanks for the information!  In the meantime, I’d like to take the 
> opportunity to ask if you also have any advice regarding my second 
> question. 
> Best regards,
> Lorenzo Lagasco
>
> Il giorno sab 4 apr 2026 alle ore 11:18 Frederick Stein <f.s... at hzdr.de> 
> ha scritto:
>
>> Dear Lorenzo,
>> It is highly recommended to perform hybrid calculations using the ADMM 
>> approach (
>> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/AUXILIARY_DENSITY_MATRIX_METHOD.html
>>  and https://manual.cp2k.org/trunk/methods/dft/hartree-fock/admm.html). 
>> You will need to choose suitable fitting basis sets (BASIS AUX_FIT <basis 
>> set name>) in the respective kind sections usually from BASIS_ADMM or 
>> BASIS_ADMM_UZH. This should accelerate your calculations significantly.
>> Regards,
>> Frederick
>>
>> Lorenzo Lagasco schrieb am Freitag, 3. April 2026 um 06:19:22 UTC+2:
>>
>>> Hello everyone,
>>> I'm a new cp2k user and I have a couple of questions, not strictly 
>>> related to each other:
>>>
>>>    1. I have written an input file for a band structure calculation of 
>>>    a system consisting of delafossite CuAlO₂ with an organic dye (coumarin 
>>>    343) anchored on its surface, using the HSE06 level of theory. However, the 
>>>    calculation appears to be unusually slow (using 4 nodes with 52 processors 
>>>    each, after about 2 hours it has not even completed the first SCF step). I 
>>>    would like to ask whether it would be possible to get feedback on how to 
>>>    optimize the input file, or if there might be some incorrectly set 
>>>    parameters. I have attached both the input file and the xyz file of the 
>>>    system geometry. 
>>>    2. At the same time, I am working on NVT CP2K dynamics at the PBE+D3 
>>>    level of theory for aluminosilicate nanosheets in water of different sizes 
>>>    (the simulation box ranges from about 719 to 900 atoms). Currently, the 
>>>    simulations proceed at a speed of about 25 seconds per MD step (using 1 
>>>    node with 52 processors for each simulation). Since I need a trajectory of 
>>>    60 ps with a timestep of 0.5 fs, I would like to ask whether it is possible 
>>>    to improve the computational performance. I am also attaching the input 
>>>    file in this case md-GPW.inp
>>>    
>>>    Thanks for the help!
>>>
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