[CP2K-user] [CP2K:17158] Re: Relation between cell size and computational time/required memory

[Sam Broderick]

Hi Mostafa

Cell size directly affects your calculation times. If you double a side for 
a cubic cell, I would naively expect scaling on the order of O(3) or as the 
cube. It's a bit more complicated, but keep the cells as small as possible. 
Note that there is no separate simulation box in cp2k: cell in sold state 
physics sense equals cp2k simulation box. If you don't have a repeating 
cell, add PERIODIC NONE.

Kind Regards

Sam
On Monday, June 13, 2022 at 8:47:24 PM UTC+2 abedimo... at gmail.com wrote:

> 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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