LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] Airebo potential
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [lammps-users] Airebo potential


From: Ray Shan <rshan@...1795...>
Date: Wed, 13 Sep 2017 18:19:28 +0000

Hi Elene,

 

You have only 1 atom type in the structure and yet you defined two atom types in the pair_coeff command, hence the error.

 

Ray

 

From: elene shopova <elenashopova871@...24...>
Date: Tuesday, September 12, 2017 at 11:20 PM
To: "lammps-users@lists.sourceforge.net" <lammps-users@lists.sourceforge.net>
Subject: [lammps-users] Airebo potential

 

Dear Lammps Users,

 

I am trying to run MD for one SWNCT(10,10). I have never used aired potentials before but I followed the manual but I end with the following error Incorrect args for pair coefficients (../pair_airebo.cpp:161). I checked the pair coefficients and every thing looks fine. Here is a copy of the input file.  I did not include all the file because the simulation stop at pair coefficient

 

units       metal

boundary    f f f

dimension   3

#processors 5 4 6

atom_style  molecular

newton  on

read_data   tube1.txt

 

 

 

 

 

 

pair_style  airebo 1.7 1 1

pair_coeff * * CH.airebo C C

dump 1 all custom 5000 tube.lammpstrj id mol type x y z c_1 c_2 

c_3

 

Also here is copy of the text file tube1.txt

 

LAMMPS data file. CGCMM style. atom_style molecular generated by VMD/TopoTools v1.7 on Wed Sep 13 00:16:58 EDT 2017

 1640 atoms

 2440 bonds

 4840 angles

 1 atom types

 1 bond types

 1 angle types