[CP2K-user] [CP2K:17291] CELL_OPT won't advance past 1st optimization step

[Ray Schireman]

That worked, thank you!

Ray

On Thursday, July 7, 2022 at 3:13:58 AM UTC-4 Matthias Krack wrote:

> Hi Ray
>
>  
>
> It is possible that your job is hanging because you are using ELPA. Try to 
> use the ScaLAPACK library instead by adding the keyword PREFERRED_DIAG_LIBRARY 
> SL 
> <https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/GLOBAL.html#PREFERRED_DIAG_LIBRARY> 
> in the input section &GLOBAL.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From: *"cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of 
> Ray Schireman <raymonds... at gmail.com>
> *Reply to: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Date: *Wednesday, 6 July 2022 at 18:23
> *To: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Subject: *[CP2K:17276] CELL_OPT won't advance past 1st optimization step
>
>  
>
> Hi all,
>
>  
>
> I'm attempting to optimize an organic solid with a direct cell opt, but 
> the simulation gets stuck at the first BFGS step. The simulation is still 
> running (CPU resources are being consumed), but nothing is happening. The 
> internal pressure is huge at step 0, but I'm not sure how to fix that. I've 
> attached the input and output files, any help would be appreciated. 
>
>  
>
> Thank you for your time,
>
> Ray
>
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