[CP2K-user] 10,000 atoms simulation

Pierre-André Cazade pierre.a... at gmail.com
Mon Sep 30 14:42:16 UTC 2019

Dear all,

I am starting a 10,000 atoms QM calculation with CP2K and I would like to 
know if any of you have an idea about the memory requirements for the such 
a calculation and how I can reduce/optimize that, particularly when using 
OT. Any special keyword or algorithm? 

In the same vein, is there any rule of thumb when it comes to balancing 
MPI/OMP threads.

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