[CP2K-user] [CP2K:22167] Re: Optimization inputs PDOS with HSE06 level of theory and AI-MD

[Lorenzo Lagasco]

Ok,
thanks again for the helpful hints!

Best regards
Lorenzo Lagasco

Il giorno lun 6 apr 2026 alle ore 16:40 Frederick Stein <f.stein at hzdr.de>
ha scritto:

> Dear Lorenzo,
> Your timing report reveals that grid operations take about 50 % of your
> runtime. As already suggested by Marcella, you may try to increase
> EPS_DEFAULT. In addition, you may try to reduce CUTOFF or increase the
> number of grids (NGRIDS). Please check whether the accuracy matches your
> expectations. Finally, you may also try to use 2 OpenMP threads per MPI
> rank and reduce the number of MPI ranks accordingly to decrease
> communication.
> Best regards,
> Frederick
>
> Lorenzo Lagasco schrieb am Montag, 6. April 2026 um 12:23:18 UTC+2:
>
>> 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... 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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