Hi - if I’m using "pair_style eam”, the mass for the type is defined in the parameter file. Is overriding this mass using a “mass” command supposed to work? I’m having a weird problem, and it appears (so far) to be perhaps related to setting masses for types that don’t match those defined in the parameter file, so I’d like to know if what I’m trying to do (override the parameter file value with my own value) is supported.
thanks,
Noam
Hi - if I’m using "pair_style eam”, the mass for the type is defined in the
parameter file. Is overriding this mass using a “mass” command supposed to
work?
yes. you can easily verify this using the write_data command, which
will output the current mass for each atom type.
of course, if there is a pair_coeff statement after the mass
statement, then the embedded mass should "win".
axel.
The way I think of it is for style EAM, the pair_coeff command has
the side effect of setting the per-type mass. This is simply
b/c EAM potential files have atom masses in them.
The pair style itself doesn’t use the mass at all.
So all other LAMMPS commands that operate on mass,
work as expected, e.g. mass, set, etc.
Steve