[CP2K-user] [CP2K:18651] Multinode jobs have poor scaling

Nathan Keilbart nathankeilbart at gmail.com
Tue Apr 11 18:19:29 UTC 2023


Hello,

I recently finished compiling on an intel based hpc machine and appear to 
have a working binary. I initially tested a case with a single node job and 
got what appears to be relatively good times. Upon increasing the number of 
nodes to two, I actually saw in increase in time per step instead of less. 
The nodes are connected with infiniband I believe so there shouldn't be an 
issue with node to node communication. I'm wondering if I set some flag 
wrong when compiling and what I should look into to find out what's going 
on here. Let me know what kind of information I can provide. Thanks

Nathan 

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