[CP2K:6962] RUN_TYPE ENERGY with multiple configurations

[Ondrej Marsalek]

Hi Nuri,

you should be able to use MOTION / MD / ENSEMBLE REFTAJ for that - it
can "replay" a trajectory. If I remember correctly, it expects the
comment line of the XYZ file formatted the way it comes out of an MD
run, so some more preparation might be needed.

Ondrej


On Mon, Sep 7, 2015 at 1:03 PM, Nuri Yazdani <nuri.a.... at gmail.com> wrote:
> Hello Everyone,
> I am interested in generating pdos files for my system under particular
> perturbations to the atomic coordinates. I have generated an xyz file in
> which the coordinates configurations are printed sequentially, as in a .pos
> file:
>
> 520
> Pb x y z
> S x y z
> .
> .
> S x y z
> 520
> Pb x y z
> S x' y' z
> .
> .
> S x y z
> 520
> Pb x y z
> S x'' y'' z
> .
> .
> etc..
> When I run with RUN_TYPE ENERGY, it only does the computation on the first
> xyz configuration and then quits. Of course I can and have written a script
> which then runs the energy calculation on the configurations separated into
> individual files, but this seems inefficient.
> Is there any way to perform the calculations on all configurations within
> the .xyz file sequentially?
> Cheers,
> Nuri
>
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