I am doing a simulation were I have some walls. I want to model the walls rigid, hence only its LJ interaction with other atoms are of interest (note: I have only carbon atoms in my simulation). I used airebo potential, while I set force 0 0 0 for the wall atoms. However, I guess LAMMPS yet goes through the intra-molecular calculation for all atoms (in the last step for evolving in time, makes the total forces on the walls zero) for which makes the simulation too slow. So I tried the following:
# Atom Type 1 C Other
# Atom Type 2 C Walls
# Potential
pair_style hybrid/overlay airebo 3.0 lj/cut 2.5
pair_coeff * * CH.airebo C NULL
pair_coeff 1 2 lj/cut 0.00284 3.4
But, I get the following error:
pair_coeff * * CH.airebo C NULL
ERROR: Pair coeff for hybrid has invalid style (../pair_hybrid_overlay.cpp:68)
I am doing a simulation were I have some walls. I want to model the walls rigid, hence only its LJ interaction with other atoms are of interest (note: I have only carbon atoms in my simulation). I used airebo potential, while I set force 0 0 0 for the wall atoms. However, I guess LAMMPS yet goes through the intra-molecular calculation for all atoms (in the last step for evolving in time, makes the total forces on the walls zero) for which makes the simulation too slow. So I tried the following:
# Atom Type 1 C Other
# Atom Type 2 C Walls
# Potential
pair_style hybrid/overlay airebo 3.0 lj/cut 2.5
pair_coeff * * CH.airebo C NULL
pair_coeff 1 2 lj/cut 0.00284 3.4
But, I get the following error:
pair_coeff * * CH.airebo C NULL
ERROR: Pair coeff for hybrid has invalid style (../pair_hybrid_overlay.cpp:68)
which you should, since the line above is not correct. please see the
pair style hybrid/overlay documentation.
Dear Neda,
If I understood your problem correctly, you want to exclude some portion of your atoms from pair interaction calculations. This can be done by using the “neigh_modify” command with the “exclude” keyword. You can find the details on the command here.
Best regards