[CP2K-user] [CP2K:20717] Re: out of memory: C3N4 (56 atoms) HES06 + RI-HFX + ADMM

[Frederick Stein]

Due to my lack of experience, I can just guess from my knowledge on RI 
methods, the manual and what I was told by the developer. Please also 
consider the respective manual page: 
https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/HF/RI.html#CP2K_INPUT.FORCE_EVAL.DFT.XC.HF.RI 
.
- Change RI_METRIC to TRUNCATED and CUTOFF_RADIUS in the &RI section to a 
value between 1.0 and 2.0 . Lower values improve sparsity, larger values 
increase accuracy. The shortrange Coulomb metric has a rather large range. 
If you would like to stick to it, set the OMEGA parameter of the &RI 
section to a value larger then 0.11 (let's say 1-10).
- Just for testing, try a single k-point.
- Try other values of MEMORY_CUT in &RI. Larger values (try 10) should 
decrease the block sizes. I do not really know how it works but it does 
have an effect on memory usage.
- Increase EPS_FILTER in &RI to a larger value (double-check later whether 
you have to decrease it again).
If nothing of my suggestions work and the developer of the feature does not 
chime in, it may be that you do not have enough memory.
Best,
Frederick


Frederick Stein schrieb am Sonntag, 15. September 2024 um 18:42:31 UTC+2:

> Hi,
> I am not an expert with RI-HFX but I would try to run potentially cheaper 
> settings first (single k-point, smaller basis sets, larger value of omega, 
> identity metric). It may also help to have an CP2K output file or 
> supplementary input/output file if you submit jobs with a scheduler like 
> Slurm. If there is no function stack in the output file(s) given (either by 
> the compiler or by CP2K), you could also add the keywords TRACE and 
> TRACE_MASTER to your GLOBAL section.
> Best,
> Frederick
>
> yj jiang schrieb am Sonntag, 15. September 2024 um 18:13:42 UTC+2:
>
>> Hi, I'm calculating band structure for C3N4 with a Ni atom (attachment). 
>> I want to use HES06 + RI-HFX + ADMM. There is a "out of memory" error. How 
>> can I address this? Thx. a lot.
>>
>> I can access a hpc with max memory of 512G.
>>
>

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