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Re: [lammps-users] The definition of pair_coeff
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Re: [lammps-users] The definition of pair_coeff


From: "Joanne Budzien" <jbudz@...1033...>
Date: Fri, 24 Jul 2009 09:16:39 -0600 (MDT)

Dear Yajie,

I don't see potentials defined for types 1-8 with type 10.  I
don't see potentials defined for 1-5 and 7&8 with type 9. 
Could that be your problem?

Joanne Budzien


On Fri, July 24, 2009 8:50 am, Yajie Lei wrote:
> Dear LAMMPS users,
>
> I encountered a problem when I define a hybrid/overlay
> pair_style for 10
> types of atoms in my system, including coul/long, buck, lj/cut
> and
> lj/class2. I defined the pair_coeff as follows,
>
> pair_style    hybrid/overlay coul/long 9.0 buck 9.0 lj/cut 9.0
> lj/class2
> 9.0
> pair_coeff    1*8 1*8 coul/long
> pair_coeff    1 2*4 buck 19.0 1.3351 0.0 9.0
> pair_coeff    1 8 buck 5747.0 0.2930 0.0 9.0
> pair_coeff    9 9 buck 31958524.24 5.115 784.578 9.0
> pair_coeff    6 9 lj/cut 0.2137 3.4291 9.0
> pair_coeff    9 10 lj/cut 0.160 3.910 9.0
> pair_coeff    10 10 lj/cut 0.160 3.910 9.0
> pair_coeff    1 5*7 buck 53884.0 0.2995 0.0 9.0
> pair_coeff    1 5*7 lj/class2 206.4339 1.2069 9.0
>
> Why I always got the error message " All pair coeffs are not
> set". But in
> the definition, I did define all the pair coeffs for each pair.
>
> Can anyone tell me what's my problem? Your help would be most
> appreciated.
>
> Best
> Yajie
>
> --
> Mechanical and Aerospace Engineering Department
> School of Engineering and Applied Science
> The George Washington University
> Email: yajielei@...1044...
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