Dear all users,
I want to simulate two materials in LAMMPS without interaction.
According to LAMMPS doc., Hybrid/overlay pair style is to be used effectively. I also use pair_coeff 1 2 none to exclude both.
When i visualize the results, the last pair_coeff override the previous one. Here is the script for pair_style. Pls help.
…
pair_style hybrid/overlay eam/alloy eam/fs
pair_coeff * * eam/alloy Mishin-Ni-Al-2009.eam.alloy Ni Al
pair_coeff * * eam/fs Fe-C_Hepburn_Ackland.eam.fs Fe C
pair_coeff 1 2 none
…
Regards
Amit
IIT Ropar, India
Dear all users,
I want to simulate two materials in LAMMPS without interaction.
According to LAMMPS doc., Hybrid/overlay pair style is to be used
no. hybrid/overlay *adds* interactions. please read the manual more carefully.
effectively. I also use pair_coeff 1 2 none to exclude both.
When i visualize the results, the last pair_coeff override the previous one.
Here is the script for pair_style. Pls help.
.............................................................................
pair_style hybrid/overlay eam/alloy eam/fs
pair_coeff * * eam/alloy Mishin-Ni-Al-2009.eam.alloy Ni Al
pair_coeff * * eam/fs Fe-C_Hepburn_Ackland.eam.fs Fe C
pair_coeff 1 2 none
this is completely bogus. you declare that atom type 1 should have the
interactions of Ni *and* of Fe and similarly atom type 2 would be Al
*and* C.
more importantly, you cannot cancel the 1-2 interaction between
manybody potentials like this. those are not pairwise additive, but
only operate on atom types and then all permutations between them, if
the same potential is applied.
please re-read the documentation and also see previous discussions of
such setups in the mailing list archives.
axel.