[CP2K-user] [CP2K:17379] Need help to increase compute speed

Dev Rana dev.rana3 at gmail.com
Mon Jul 25 23:01:52 UTC 2022


I'm having some trouble conducting an MD simulation. Each SCF iteration 
takes about 100-200 seconds taking about 15-30 iterations per MD step. 
Could someone experienced take a look at my input file to see if there is 
any input which could be added/removed to increase speed? I've attached my 
restart file containing all information. 

I'm using a computing node with openMPI OMP threads set to 2, and 64 cores 
on a single exclusive node (no multi-node delays). 

Best Regards,
Devyesh Rana

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