[CP2K-user] Cores used in geometric optimisation of Benzene

[Matt W]

That job should run quickly, even on a single core. Are you sure your cp2k 
is working correctly?

Are you trying to run a crystal? Without k-points you will need a bigger 
supercell to get sensible answers.

Matt

On Thursday, June 27, 2019 at 10:46:25 AM UTC+1, Stuti Vora wrote:
>
>
>  I am trying to run a geometry optimisation of Benzene, but the process is 
> taking too long. It took 2 hours before it was terminated because of low 
> number of SCF Cycles. While I corrected that, I need to know how to speed 
> up the process.
>  I have a 40 core Linux system, how do I find out how many cores are being 
> used in the process and how to increase that number if possible.
>
>  I have attached my input file, and I use the below command to run
>  cp2k.popt -i inputfile.inp -o outputfile.out
>
>  Thanks
>  Stuti
>
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