[CP2K-user] [CP2K:18249] RI (Resolution of Identity) dies with no error, PBE0 calc

[DMT]

I was worried it was something like that ...

Regards,
Dobromir

On Thursday, December 22, 2022 at 3:16:31 PM UTC+2 Augustin Bussy wrote:

> This is likely a problem of available memory. Memory management in RI-HFX 
> is not as robust. While the standard HFX scheme can run with any amount of 
> available memory (at the cost of recomputing some integrals at each SCF 
> cycle), RI-HFX requires enough to store all 3-center integrals at once.
>
> From your output, I see that you have ~30GB of memory for a system with 
> 936 basis functions. I also see that you are using 16 CPUs. I think that 
> this is not enough to run such a large system at the HFX/hybrid-DFT level. 
> At this point, my best advice would be to use a larger computer. Note that 
> CP2K performance scales better with MPI ranks rather than OMP threads.
>
> Best,
> Augustin
> ------------------------------
> *From:* cp... at googlegroups.com <cp... at googlegroups.com> on behalf of DMT <
> dobro... at gmail.com>
> *Sent:* Thursday, December 22, 2022 1:50 PM
> *To:* cp2k <cp... at googlegroups.com>
> *Subject:* [CP2K:18246] RI (Resolution of Identity) dies with no error, 
> PBE0 calc 
>  
> Hello, 
>
> I added
>
> &RI T
> &END RI
>
> (all defaults)
>
> section in the &HF section and cp2k dies with no error message at output:
>
>  Extrapolation method: initial_guess
>
>
>  SCF WAVEFUNCTION OPTIMIZATION
>
>   Step     Update method      Time    Convergence         Total energy   
>  Change
>   
> ------------------------------------------------------------------------------
>
> . On the terminal only the work "Killed" appears and all dies. No error 
> messages in terminal, no error messages in output.
>
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