On Tue, May 15, 2018 at 5:48 AM, Digvijay Yadav [email protected] wrote:
What is the difference between
MEAM_2NN_Fe_to_Ga__MO_145522277939_001 and MEAM_2NN__MD_111291751625_001 ?
where I should create my “make file” and eam_db.tdb file from above two
model drivers for using Si and C interaction with meam potential ?
As Ryan alluded to above, the difference is
that MEAM_2NN__MD_111291751625_001 is a Model Driver (as indicated by the
‘MD’ in its id), whereas MEAM_2NN_Fe_to_Ga__MO_145522277939_001 is an
actual Model (as indicated by the ‘MO’ in its id); the difference is
briefly noted on https://openkim.org/getting-started/kim-content/. To be
clear, you can think of a Model Driver as consisting of the functional form
of a potential, whereas the specific parameter values are contained in the
Model (although Models do not need to make use of a Model Driver; they can
contain both the functional form and the parameter values).
Although not clear from its name, MEAM_2NN_Fe_to_Ga__MO_145522277939_001
does indeed support Si and C. Therefore, you should simply have to install
this Model Driver and Model (see the “Installing KIM Models” section on
https://openkim.org/kim-api/). If you’re using the
kim-api-v1-collections-management tool, it should automatically compile the
Model Driver and Model for you, so you don’t need to worry about the
Makefiles or anything else. The only other important thing is to make sure
LAMMPS is compiled with support for KIM (see Sec. 4.10 in the LAMMPS
package docs http://lammps.sandia.gov/doc/Section_packages.html). Then
you can use the commands Ryan gives above in your LAMMPS input script.
Perhaps I’m misunderstanding your intent — is there a reason you can’t
just use MEAM_2NN_Fe_to_Ga__MO_145522277939_001 as-is? Are you
specifically trying to Model silicon carbide (which doesn’t appear to be
supported in eam_db.tdb)?