[CP2K-user] [CP2K:22165] Re: Optimization inputs PDOS with HSE06 level of theory and AI-MD

[Lorenzo Lagasco]

Good morning,
my bad, I've now attached both input and output files (with final timing
report). In this case, I repeated the calculation using 2 nodes with 40
processors each.
Thanks for your patience.

Best regards
Lorenzo Lagasco

Il giorno lun 6 apr 2026 alle ore 11:24 Marcella Iannuzzi <
marci.akira at gmail.com> ha scritto:

>
> Hi,
>
> As Frederick mentioned, for a proper analysis one would need the timing
> report at the end of the output.
> You could speed up the calculation by increasing  EPS_DEFAULT (10^-10)
> I would also set CALCULATE_C9_TERM to false.
> Kind regards
> Marcella
>
> On Monday, April 6, 2026 at 8:42:29 AM UTC+2 lagasco... at gmail.com wrote:
>
>> 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.s... 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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