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

[Marcella Iannuzzi]

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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