[CP2K-user] Compatibility problem of manybody potentials with two-bodies (LJ, Williams) in FIST

[p clabaut]

Hello,

I'm trying to use a manybody potential between a metallic slab and water 
molecules in FIST but I would also need to use a simple Lennard-Jones 
potential to govern my water/water interactions.

Unfortunately, it would seems that the neighbour list building went badly 
between those modules because as long as my manybody potential (here, 
Tersoff) is present in the input, some of the Oxygen/Oxygen Lennard-Jones 
interactions are ignored.
Moreover, the verlet_skin parameters starts switching on or off some of 
these interactions.

For an example, I looked at two couples of water molecules away from my Pt 
slab and distant for each other.

- When I use 
    &NEIGHBOR_LISTS
      VERLET_SKIN 0.00
    &END
with 
    &TERSOFF
        ATOMS O Pt
        RCUT [angstrom] 10
     &END TERSOFF
and 
    &LENNARD-JONES
          atoms O O
          EPSILON [kcalmol] 0.102
          SIGMA [angstrom] 3.188
          RCUT 10
     &END LENNARD-JONES

the oxygens of only one of my water couple are experiencing LJ interaction 
from each others while the others doesn'tfeel any forces at all 

- When I use 
    &NEIGHBOR_LISTS
      VERLET_SKIN 1.00
    &END
with 
    &TERSOFF
        ATOMS O Pt
        RCUT [angstrom] 10
     &END TERSOFF
and 
    &LENNARD-JONES
          atoms O O
          EPSILON [kcalmol] 0.102
          SIGMA [angstrom] 3.188
          RCUT 10
     &END LENNARD-JONES

with no others changes, it is the second water couple that undergoes LJ 
interaction but not the first one anymore.

- When I use 
    &NEIGHBOR_LISTS
      VERLET_SKIN 1.00
    &END
and 
    &LENNARD-JONES
          atoms O O
          EPSILON [kcalmol] 0.102
          SIGMA [angstrom] 3.188
          RCUT 10
     &END LENNARD-JONES

with no manybodypotential, both couples are resenting LJ interactions.



I have observed the same exact behavior with a Williams potential instead 
of a Lennard-Jones. I'm joining the example input in the message.

Could you tell me what is going and if it is intended or a bug in the 
programm?

Thanks you by advance !
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