[CP2K-user] PBE0-D3 MD problem with HF module

Brandon Meza Gonzalez bran... at gmail.com
Tue Apr 2 13:55:23 UTC 2019

Dear Vladimir,

Thanks for your time and help.

Do you have a specific memory or architectural recommendation for this 


El martes, 2 de abril de 2019, 3:26:09 (UTC-6), Vladimir Rybkin escribió:
> Dear Brandon,
> first you should add the following line to your &INTERACTION_POTENTIAL 
> section:
> T_C_G_DATA ./t_c_g.dat
> The file t_c_g.dat is in the /data.
> Second, and the main, HF exchange calculations are expensive and memory 
> consuming. It is very likely that you run out of memory. I see you are 
> using only 24 MPI processes and one thread, which is likely not enough to 
> run HFX even with ADMM.
> Yours,
> Vladimir
> воскресенье, 31 марта 2019 г., 23:27:34 UTC+2 пользователь Brandon Meza 
> Gonzalez написал:
>> Hi, cp2k users:
>> I was suffering problems in HF module in the input that I show you, using 
>> the Poisson resolutor (xyz). 
>> I was able to run the MD simulations without the HF module and the job 
>> continues running, but when I implement HF in order to describe the system 
>> through PBE0 the calculation crashes. 
>> Is there a solution or recommendation for this problem?
>> Best regards,
>> Brandon
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