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[lammps-users] Error: All pair coeffs are not set
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[lammps-users] Error: All pair coeffs are not set


From: yang hong <yang@...7001...>
Date: Tue, 18 Jul 2017 16:26:24 +0000

Hello all,

 

I am trying to use a hybrid/overlay pair style to describe a system containing a carbon nanotube, a carbon wall and water molecules with SPC/E model as well as some salt ions. 

I would like to use CH.airbo for carbon wall and the rest of the system with lj/cut/coul/long.

I mentioned the pair coefficients for all atomic types (including the carbon wall) in the data file by Pair Coeffs section.

 

/////////////////////////

Pair Coeffs

 

1 lj/cut/coul/long 1 0.003725 3.3997

 2 lj/cut/coul/long 2 0.00199475 2.985

3 lj/cut/coul/long 3 0.00130526 2.42

4 lj/cut/coul/long 4 0.0067366 3.166

5 lj/cut/coul/long 5 0.0000 0.0000

6 lj/cut/coul/long 6 0.00730252 2.2589

7 lj/cut/coul/long 7 0.00050736 5.1645

8 lj/cut/coul/long 8 0.003725 3.3997

 

Bond Coeffs

 

1 1000.00 1.000

 

Angle Coeffs

 

1 100.0 109.47

 

Masses

 

1 12.010700 # Ctube

2 12.010700 # CH

3 1.007940 # HC

 4 15.999400 # O

5 1.007940 # H

6 22.99 # Na

7 35.453 # Cl

8 12.010700 # CWall

///////////////////////////

 

And I mix the pair coefficients with pair modify in the input file.

 

///////////////////////////

pair_style              hybrid/overlay lj/cut/coul/long 9.8 lj/cut/coul/long 9.8 lj/cut/coul/long 9.8 lj/cut/coul/long 9.8 lj/cut/coul/long 9.8 lj/cut/coul/long 9.8 lj/cut/coul/long 9.8 lj/cut/coul/long 9.8 airebo 3.0 0 0

bond_style              harmonic

angle_style             harmonic

dihedral_style          none

improper_style          none

read_data               data

pair_modify             mix arithmetic

pair_coeff              * * airebo CH.airebo NULL NULL NULL NULL NULL NULL NULL C

 

kspace_style            pppm 1.0e-4

////////////////////////////

 

Then I got an error and a warring massage like:

 

WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:218)

ERROR on proc 0: All pair coeffs are not set (../pair_hybrid.cpp:573)

 

This simulation runs well when I use lj/cut/coul/long pair style for all atomic types.

 

Thanks for any help.

 

Best,

 

Yang