[CP2K-user] [CP2K:21360] performance discrepancy

[qingh...@gmail.com]

Hello everyone, 

I performed ab initio MD simulations of alpha-glucose, beta-glucose, 
alpha-mannose and beta-mannose in gas phase using CP2K 2024.3 on a cluster. 

alpha-glucose, beta-glucose, alpha-mannose and beta-mannose are isomers 
with 24 atoms. 

However, the performance I got are quite different: 
alpha-glucose: ~6.5 s/step
beta-glucose: ~1.8 s/step
alpha-mannose: ~6.5 s/step
beta-mannose: ~6.5 s/step

The difference is so big that I could not figure it out.  Could someone 
help me understand it?  Thanks so much! 

I also observed this difference with CP2K 2023.1 and 2024.1.

The attached are the input and output files. 


All the best,
Qinghua


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