[Pw_forum] QM/MM

[Sebastian Gsänger]

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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