[CP2K-user] [CP2K:16632] MPI Distributed Memory

Simon Bilodeau sb30 at princeton.edu
Thu Feb 24 05:14:56 UTC 2022

New to cp2k and cannot find details on the main website: I was trying to 
simulate a moderately-sized system on some (pretty poor) networked desktops 
I have lying around. Since I was hitting busting my RAM and hitting SWP on 
a single machine using 

cp2k.psmp calc.inp > calc.out, 

I tried to use distributed processing as

mpirun -np 16 --host HOST1:8,HOST2:8 cp2k.popt calc.inp > calc.out

The simulation launches properly using all the cores across the two nodes, 
but somehow it just makes both machines use the same prohibitively large 
amount of RAM. Is there a flag that I missing to allow for distributed 
memory across nodes?

Thank you!

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