[CP2K-user] [CP2K:17446] Re: optimize BAND image by image

[Matt Watkins]

Yes, it should fall back to doing that if you set the 
NPROC_REP 
<https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/MOTION/BAND.html#NPROC_REP>
keyword appropriately. If you set it to the number of processors you have 
it should chug through the images 1 by one. If you set to half number of 
processors two at a time etc.
Matt

On Sunday, 7 August 2022 at 10:18:42 UTC+1 Geng Sun wrote:

> Hi,
>
> During the BAND optimization, is that possible to calculate the 
> energies/forces of images one by one instead of distributing the CPUs over 
> the images?
>
> If the code can calculate the forces and energies one by one, it will need 
> less memory and CPUs (although slower).
>
>  
>
> Thank you very much 
>
>
> Best,
> Geng
>
>  
>
> Sent from Mail <https://go.microsoft.com/fwlink/?LinkId=550986> for 
> Windows
>
>  
>

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