[Pw_forum] QM/MM

[Paolo Giannozzi]

Hi, I have inquired a little bit, discovering that there are multiple
problems. Compilation problems are simple to fix , but there are also other
problems (instabilities, weird results) whose origin is unclear and that
are presumably not so simple to fix. Unfortunately there is no solution in
sight for the near future, so QM-MM has to be considered as "unsupported"
(or, in plain English: "not working"). Thank you for reporting these
problems.

Paolo

On Wed, Nov 22, 2017 at 1:46 PM, Sebastian Gsänger <
sebastian.gsaenger at gmail.com> wrote:

> Dear QE-Community,
>
> I'm trying to perform QM/MM calculations using the interface to lammps,
> and noticed that v6.2 with the separation of various modules to the LAXLib
> broke the interface.
> The problem i've encountered is that mp_diag no longor honors the
> world_comm
> that is used in all(?) other parts of the code, and instead tries to use
> the whole of MPI_COMM_WORLD.
> This of course will not work when the communicators differ.
> Can someone explain to me the reasoning behind this change?
>
> Also, has anyone used the electrostatic coupling in production runs?
> It seems like the implementation is fairly new, and I'm not sure if forces
> are correct,
> as after a few iterations I yield completely unreasonable geometries.
> Though this may very well be an error in my setup :)
> As such i would be happy for all input, and would be glad to post my
> setup if anyone would be willing to tear it apart.
>
> Thank you in advance,
> Sebastian Gsänger
> FAU Erlangen-Nürnberg
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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