[CP2K-user] [CP2K:17156] Relation between cell size and computational time/required memory

[Mostafa Abedi]

Hi Everyone,
I've been trying to get the potential energies and forces for a certain 
number of atoms at different mass densities, from high to very low, under 
PBC. I've realized that as the cell size gets larger (going to the lower 
densities) the computational time and particularly the required memory 
increases. Now I have a cell with the length of 60 Å and it can not be run 
because it asks a lot of memory. I wonder if there is any correlation 
between the cell size and computational time/required memory and if so, how 
it scales. I should say I could mange to run the case with the cell size of 
50 x 50 x 50 Å. Thanks.

Best,
Mostafa

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