[DFTB-Plus-User] NPT simulation-md trj

[simin pahlavi]

Dear   Bálint,
Thanks so much for your reply.
sorry, I have checked and it was our MPI problem.
Best Regards,
Simin Pahlavi

On Tue, Sep 3, 2019 at 2:05 PM Bálint Aradi <aradi at uni-bremen.de> wrote:

> Dear Simin,
>
> > II have 2 questions and any help is appreciated. 1) I want to know
> > how to set input in order to write the trajectory of NPT md
> > calculation down , I mean to have also box information inside the
> > trajectory, for example pdb format.
>
> Currently, we output the lattice vectors in the md.out file.
>
> > 2) In non-scc-md run, some md steps is  written several times in xyz
> > output ( md iter  number is same for some written configurations in
> > xyz output file) . why? Are these belong to non converged
> > calculations or something like this?
>
> That's interesting, that should not be the case. I just tried a non-scc
> MD run, but can't reproduce your error. Is it possible, that you send me
> off-list a reproducable example, where it occurs?
>
>   Best regards,
>
>   Bálint
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b-aradi/
>
>
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