[CP2K-user] [CP2K:20077] Re: 8 H2O molecule PBC RI-MP2 ENERGY_FORCE calc.

[Frederick Stein]

Dear Ralf,
Can you try to set the keyword FREE_HFX_BUFFER to .FALSE.?
Best,
Frederick

Ralf Frischmann schrieb am Mittwoch, 27. März 2024 um 10:17:13 UTC+1:

> Dear CP2K fellows,
>
> enclosed with this message you can find an CP2K input I am currently 
> having troubles with.
>
> It runs a rather small 8 H2O molecule PBC RI-MP2 ENERGY_FORCE calculation 
> using the currently released* cp2k-2024.1-Linux-gnu-x86_64.ssmp*  
> executable and it terminates with a seg fault in the gradient part. sdout 
> and sterr logs (qm.out and qm.err) for the relevant* tmp.cp2k* are also 
> attached.
>
> I am observing identical crashing behaviour on both Intel Xeon and AMD 
> Ryzen workstations (both with sufficient RAM of 64 GB).
>
> So am I still missing something (maybe an extra keyword?), or what else 
> can be done?
>
> Any input on that subject would be greatly appreciated!
>
> Regards,
>
> Ralf
>
>  
>
>
>
>
>    
>

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