[CP2K-user] 10,000 atoms simulation

[Pierre-André Cazade]

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.

Regards,
Pierre
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