2012/2/13 jinhong zhou <[email protected]...>:
Hi, Axel:
please always reply to the mailing list, too.
I set as follow：
pair_style lj/cut/coul/long 10
pair_modify mix arithmetic
Pair Coeffs
1 0.0 0.0
2 0.0 0.0
3 0.1554 3.1655
4 0.1554 3.1655
5 0.0559 2.7570
6 0.1599 3.0330
5 6 0.0945 2.8920
When I run it. There is error: ERROR on proc 0: Unknown identifier in data
file: 5 6 0.0945 2.8920
Is there some special setting I didn't get it?
i am referring to the pair_coeff command in the lammps input script.
the Pair Coeffs section in the data file, doesn't handle explicit
coefficient pairs. i personally would recommend against setting
potential parameters in the data file. i find it far too confusing.
if you don't want to clutter your input script, just put them into
a separate file and use the include statement. i found that to be
the best way to have all potential parameter related settings in
one location.
cheers,
axel.