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

[Lorenzo Lagasco]

Good evening,
here attached input and output of my ai-md calculation. In this case, 4
nodes with 16 processors have been used (the ones with 52 priocessors are
non available at the moment). Moreover, I'm using the version 2025.1 on a
cluster (CPU model name Intel(R) Xeon(R) CPU E5-2630 v3 @ 2.40GHz).

Best regards
Lorenzo Lagasco

Il giorno sab 4 apr 2026 alle ore 20:38 Frederick Stein <f.stein at hzdr.de>
ha scritto:

> 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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