Dear Sir,
I am trying to perform the thermal equilibration of a Al-Cu core-shell nanoparticle. But the program is terminating with error messages as the potential energy and pressure value is showing “Nan” in output. But with the same potential when I am doing for individual Al and Cu it is working well.
Kindly help me with this problem. Thanking you in advance.
Please find the program and potential file used for thermal equilibration of Al-Cu core-shell nanoparticle attached for convenience.
CS_eqb.txt (1.22 KB)
AlCu.eam.alloy (295 KB)
Dear Sir,
I am trying to perform the thermal equilibration of a Al-Cu core-shell
nanoparticle. But the program is terminating with error messages as the
potential energy and pressure value is showing "Nan" in output. But with
the same potential when I am doing for individual Al and Cu it is working
well.
Kindly help me with this problem. Thanking you in advance.
have you reviewed this?
http://lammps.sandia.gov/doc/Section_howto.html#adiabatic-core-shell-model
axel.
sorry, i misread your e-mail. you have to admit, that it is very confusing, since you are talking about a particle with a core and a shell, while core-shell model is well known (and supported by LAMMPS) method to implement polarizability.
two comments on your input.
you are doing weird and unnecessary things. you already have assigned atom types and can define the groups based on types.
your input is basically redefining some atoms as a different type later. i don’t think this is a good idea and a good model.
the reason for the NaN is that you have atoms that are too close./
insert the command
delete_atoms overlap 2.0 all all
and you’ll see.
axel.