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


From: Yajie Lei <yajielei@...1044...>
Date: Fri, 24 Jul 2009 10:50:44 -0400

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...