[DFTB-Plus-User] Different trajectory and energies for different MDrestartFrequency and steps

[Bálint Aradi]

Dear Xiaobao Zhang,

> I calculate the MD for CNT by using the SCC-DFTB_MPI, I got some
> troubles below,
> 
> When I set different steps and MDrestartFrequency (other parameters do
> not change), there are different trajectory and different energies.
> 
> The difference is more and more big with the MD iter increasing.  Thus
> the  final trajectory vary widely. I am very confused, please help me.
> 
> For example,

I see. Could you do me a favour and try the same system with the same
settings with the serial code? It would help me a lot to know, whether I
just messed up something during the parallelization (that branch is
still experimental) or it is something which is also in the official
stable serial release.

  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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