[CP2K-user] [CP2K:17846] Re: Vibrational analisys

[Marcella Iannuzzi]

Hi Lucas

The number of output files of the type ${projectname}-r-#.out
should be equal to REPLICA| layout of the replica grid, number of groups
and not to 6N

Kind regards
Marcella

On Wednesday, October 12, 2022 at 12:35:08 AM UTC+2 Lucas Lodeiro wrote:

> Hello all,
>
> I have a detailed doubt about the files and data printed for a vibrational 
> analysis. AFAIK, the calculation is done by numerical differentiation of 
> gradients (differentiation in both directions and average them) so for a 
> molecule with N atoms it needs 6N calculations, which is clearly printed in 
> the main output. Also, each replica/configurationn (6N) is computed and a 
> particular output is printed for each one.
> Up to this point everything looks fine, but when I see the particular 
> replica output, there are 5 energy computations into the output... I would 
> expect just one.
> Why is this happening? Am I missing something?
>
> Regards - Lucas
>

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