[CP2K-user] [CP2K:13946] Re: gas phase calculations

Pierre Cazade pierre.a... at gmail.com
Tue Sep 22 11:53:27 UTC 2020

Hi Marcella,

I am trying to run the calculation on my workstation with just OMP (8 
threads). This usually works for condensed phase with a two hundred 
atoms so I thought it would be fine for just 75 atoms. Anyway, I reduced 
the cutoffs and it seems to be helping a lot but it is still slow and 
require a lot of memory. Please find as attached document the input file 
I am using.


On 22/09/2020 11:06, Marcella Iannuzzi wrote:
> Dear Pierre,
> Without additional information, like input, output, scaling with the 
> number of processors ...,
> it is not possible fo provide any help.
> Regards
> Marcella
> On Monday, September 21, 2020 at 1:09:03 PM UTC+2 
> pier... at gmail.com wrote:
>     Dear CP2K users,
>     I would like to know how to perform a gas phase calculation with
>     CP2K. I tried to follow some of the examples available in the
>     tutorials but they lead to very slow and heavy calculations for a
>     system with only 75 atoms.
>     I used wavelet for the Poisson solver, I set periodic none for
>     both the solver and the cell. The cell is cubic with a size of
>     26.250 A. I am using DFT (PBE) with OT. Should the number of grid
>     be changed compared to a condensed phase? What about the cutoffs?
>     Alternatively, I tried the periodic approach with a larger cell so
>     that the molecule "does not interact" with its periodic image .Yet
>     again, the calculation is extremely demanding in terms of memory
>     which makes the OS kill the job.
>     Is there a solution to these problems?
>     Regards,
>     Pierre
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Dr Pierre Cazade, PhD
AD3-023, Bernal Institute,
University of Limerick,
Plassey Park Road,
Castletroy, co. Limerick,

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