[CP2K-user] [CP2K:17382] Re: Need help to increase compute speed

Xavier Bidault jazzquark at gmail.com
Tue Jul 26 00:13:10 UTC 2022

I quote BASIS_MOLOPT file:
# Usage hint : '*NGRIDS 5*' (section &MGRID) will deal more efficiently (2x 
speedup) with the diffuse nature of the basis.
Due to that, don't bother too much with REL_CUTOFF. Just comment or delete 
the line and let CP2K use the default value.

You indeed have to study the convergence of the CUTOFF. I'm not bothered by 
600 Ry. But you should assess this value in the range 300-1500 Ry for 
example, with a variable-cell optimisation of a CuC crystal at ambient 
conditions. The energy and volume should converge for a certain value of 

I'm not sure "saving" on EPS_SCF is a good idea. Did you assess 1e-5 was 
okay? I would say at least 1e-6.

On the other hand, ALPHA = 0.1 is small. How does 0.2 or 0.3 behave?

My 2 cents.

On Monday, July 25, 2022 at 6:01:52 PM UTC-5 Dev Rana wrote:

> Hello,
> 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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