[CP2K-user] Hybrid functional calculation problem

[fa...@gmail.com]

Dear Lucas,

cp2k was computes the four-center integrals during (or prior) to the first 
SCF cycle. I assume the job ran out of time during this task  For a system 
with more than 1000 atoms this takes a lot of time. With only 220 CPUs this 
could take several hours in fact.

To speed up the calculation you should use SCREEN_ON_INITIAL_P T and 
restart using a well converged PBE wfn. Other than that, there is little 
you can do other than assign the job more time and/or CPUs. (Of course, 
reducing CUTOFF_RADIUS        8.62 would help too but could negatively 
affect the result).

Cheers,
Fabian

On Sunday, 22 November 2020 at 01:21:05 UTC+1 Lucas Lodeiro wrote:

> Hi all, 
> I need to perform a hybrid calculation with CP2K7.1, over a big system 
> (+1000 atoms). I study the manual, the tutorials and some videos of CP2K 
> developers to improve my input. But the program exits the calculation when 
> the HF part is running... I see the memory usage on the fly, and there is 
> no peak which explains the fail (I used 4000Mb with 220 processors).
> The output does not show some explanation... Thinking in the memory, I try 
> with a largemem node at our cluster, using 15000Mb with 220 processors, but 
> the program exists at the same point without message, just killing the 
> process. 
> The output shows a warning:
>
>  *** WARNING in hfx_energy_potential.F:591 :: The Kohn Sham matrix is not 
>  ***
>  *** 100% occupied. This may result in incorrect Hartree-Fock results. Try 
> ***
>  *** to decrease EPS_PGF_ORB and EPS_FILTER_MATRIX in the QS section. For 
>  ***
>  *** more information see FAQ: https://www.cp2k.org/faq:hfx_eps_warning   
>  ***
>
> but I read this is not a very complicated issue, and the calculation has 
> to continue and not crash
> Also I decrease the EPS__PGF_ORB, but the warning and the problem persist. 
>
> I do not know if the problem could be located in other parts of my 
> input... for example I use the PBE0-T_C-LR (I use PBC for XY), and ADMM. In 
> the ADMM options, I use ADMM_PURIFICATION_METHOD = NONE, due to I read that 
> ADMM1 is the only one useful for smearing calculations. 
>
> I run this system with PBE (for the first guess of PBE0), and there is no 
> problem in that case.
> Moreover, I try with other CP2K versions (7.0, 6.1 and 5.1) compiled into 
> the cluster with (libint_max_am=6), and the calculation crash, but show 
> this problem:
>
>
>  *******************************************************************************
>  *   ___                                                                   
>     *
>  *  /   \                                                                 
>      *
>  * [ABORT]                                                                 
>     *
>  *  \___/       CP2K and libint were compiled with different 
> LIBINT_MAX_AM.    *
>  *    |                                                                   
>      *
>  *  O/|                                                                   
>      *
>  * /| |                                                                   
>      *
>  * / \                                               
>  hfx_libint_wrapper.F:134 *
>
>  *******************************************************************************
>
>
>  ===== Routine Calling Stack ===== 
>
>             2 hfx_create
>             1 CP2K
>
> It seems like this problem is not present in the 7.1 version, as the 
> program does not show it, and the compilation information does not 
> show LIBINT_MAX_AM value...
>
> If somebody could give me some advice, I will appreciate it. :)
> I attach the input file, and the output file for 7.1 version.
>
> Regards - Lucas Lodeiro
>
>
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