[DFTB-Plus-User] NPT simulation-md trj
simin.pahlavi at gmail.com
Sat Sep 14 21:21:09 CEST 2019
Thanks so much for your reply.
sorry, I have checked and it was our MPI problem.
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,
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
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