[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.
Regards,
Pierre
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,
Ireland
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