i try to run the simulation attached and lammps fail
with this message: [email protected]...:~/lammps/pruebas/moleculaSW$
lmp_serial < in.zinc
LAMMPS (12 Feb 2007)
Scanning data file ...
4 = max bonds/atom
Reading data file ...
1 by 1 by 1 processor grid
18 atoms
16 bonds
Finding 1-2 1-3 1-4 neighbors ...
4 = max # of 1-2 neighbors
6 = max # of 1-3 neighbors
12 = max # of 1-4 neighbors
13 = max # of special neighbors
18 atoms in group bloque
ERROR: Incorrect args for pair coefficients
i check the pair_style format and i don't know if
error refer to the command pair_style or the file
GaAs.sw
Look at the cdte.sw for an example of a 2 component sw system. I never did mixtures so I do not know whether the program knows
that the first element is type 1 and the second type 2 or it has to be indicated somewhere else.
Your data file has 2 types of atoms (presumably Ga and As), but
your pair_coeff command says there are three types (all GaAs).
You want pair_coef * * GaAs.sw Ga As
then in your GaAs.sw file you need 8 entries for all the permutations
of Ga and As interacting in 3-body terms. This is all explained in the
doc pages.