[lammps-users] Incorrect arg in pair coeff

Hi,
I am trying to run a MD simulation.
I have already created the lammps data file without error. I have 9 atom types. The data file contains the individual pair coefficient for 9 atom types.

I the input file, I added the pair coeff which I calculated using mixing rule.
But I am getting an error : Incorrect arg for pair coeff.
Can anyone help me finding the error and fixing it ?

Thanks a lot
Mousumi

The input file looks like this :

clear
units real
pair_style buck/coul/long 12.5
kspace_style pppm 0.0001
atom_style full
angle_style cosine/squared
bond_style harmonic
dihedral_style harmonic
improper_style cvff
neighbor 2.0 bin
neigh_modify delay 0 every 1 check yes
#neigh_modify every 2 delay 4 check yes page 100000000

read_data ilsystem.lammps05
pair_coeff 1 1 0.1479999981 3.6170487995
pair_coeff 1 2 0.1572132179 3.5591404031
pair_coeff 1 3 0.1479999981 3.6170487995
pair_coeff 1 4 0.1572132179 3.5591404031
pair_coeff 1 5 0.0759736745 3.7462291316
pair_coeff 1 6 0.0749933336 3.0335101268
pair_coeff 1 7 0.0759736745 3.7462291316
pair_coeff 1 8 0.1185748701 3.5992243998
pair_coeff 1 9 0.1008847826 3.3489283468
pair_coeff 2 2 0.166999974 3.501232007
pair_coeff 2 3 0.157213218 3.559140403
pair_coeff 2 4 0.166999974 3.501232007
pair_coeff 2 5 0.080703149 3.688320735
pair_coeff 2 6 0.07966178 2.97560173
pair_coeff 2 7 0.080703149 3.688320735
pair_coeff 2 8 0.125956332 3.541316003
pair_coeff 2 9 0.10716501 3.29101995
pair_coeff 3 3 0.147999998 3.6170488
pair_coeff 3 4 0.157213218 3.559140403
pair_coeff 3 5 0.075973674 3.746229132
pair_coeff 3 6 0.074993334 3.033510127
pair_coeff 3 7 0.075973674 3.746229132
pair_coeff 3 8 0.11857487 3.5992244
pair_coeff 3 9 0.100884783 3.348928347
pair_coeff 4 4 0.166999974 3.501232007
pair_coeff 4 5 0.080703149 3.688320735
pair_coeff 4 6 0.07966178 2.97560173
pair_coeff 4 7 0.080703149 3.688320735
pair_coeff 4 8 0.125956332 3.541316003
pair_coeff 4 9 0.10716501 3.29101995
pair_coeff 5 5 0.038999995 3.875409464
pair_coeff 5 6 0.038496751 3.162690459
pair_coeff 5 7 0.038999995 3.875409464
pair_coeff 5 8 0.060868707 3.728404732
pair_coeff 5 9 0.051787755 3.478108679
pair_coeff 6 6 0.038000001 2.449971454
pair_coeff 6 7 0.038496751 3.162690459
pair_coeff 6 8 0.060083276 3.015685727
pair_coeff 6 9 0.051119502 2.765389674
pair_coeff 7 7 0.038999995 3.875409464
pair_coeff 7 8 0.060868707 3.728404732
pair_coeff 7 9 0.051787755 3.478108679
pair_coeff 8 8 0.095000000 3.581400000
pair_coeff 8 9 0.080827028 3.331103947
pair_coeff 9 9 0.0687685101 3.0808078941

#fix 100 all nve
#timestep 0.01
#run 1000

#Minimization
min_style cg
minimize 1.0e-4 1.0e-6 1000 5000

pair_coeff for pair_style buck/coul/long takes more arguments than you are providing:

Check out: Peter On 06/24/2010 01:42 PM, Mousumi Mani wrote: