Questions about AdBF-QM/MM in cp2k

[Rolf David]

For the force-mixing labels, for me it works
I have 10.0 for list/core, 7.0 for extended and 5.0 for buffered. (for CP2K 
version 3.0)

I have a parell question if I may:

How can we restart a ad-qmmm calculations ?:

I run a first dynamics, at the last step at the end i got:

QMMM FORCE MIXING final count (not including links):  N_QM core_list     11 
N_QM core     0 N_QM extended    42 N_QM buffered   111



And restarting it, the very first step :

QMMM FORCE MIXING final count (not including links):  N_QM core_list     11 
N_QM core     0 N_QM extended    33 N_QM buffered    87


+ the WFN:   READ RESTART : WARNING : DIFFERENT natom, returning          
131         164


So for the minimal QM region, I got only core_list, so it doesen't change 
and it can read the WFN restart files

But for the extended, since it is buffer in buffer out related, it varies.


Is there a way to let CP2K now which atoms where in the extended/buffered ? 
(Except putting the min/max the same for R_*** distances)


For info, these test were run on the 2.x (rev 16205) and i used:   


R_CORE [angstrom] 0.0 0.0

R_QM [angstrom]   2.5 3.0

R_BUF [angstrom]  2.5 3.0





A part for the restart issues, which can be penalising when using 
national/eu clusters where there is a wall time, it runs smoothly


Thanks


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