Water H epsilon must be 0.0

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Dear All,

I am trying to relax a system including gold particle immersed in a water box. However, the following error comes up and says “Water H epsilon must be 0.0 for pair style lj/cut/tip4p/long” while it is already considered zero in pair_coeff command. Does any one know the source of this problem?

The input script is as below and I am using the 7 Dec 2015 version of LAMMPS.

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pair_style hybrid/overlay lj/cut/tip4p/long 1 2 1 1 0.1250 12.0 10.0 morse 9.5 eam/alloy

1:Hydrogen, 2:Oxygen, 3:Gold

pair_coeff * * eam/alloy Au-Grochola-JCP05.eam.alloy Au Au Au # Au-Au interaction
pair_coeff 1 2 lj/cut/tip4p/long 0.0 0.0
pair_coeff 1 1 lj/cut/tip4p/long 0.0 0.0
pair_coeff 1 3 lj/cut/tip4p/long 0.0 0.0
pair_coeff 2 2 lj/cut/tip4p/long 0.0070575098 3.16435
pair_coeff 2 3 morse 0.0668 1.30 3.70 # Au-O interaction

The pair style command says Htype = 2, so this line:
pair_coeff 2 2 lj/cut/tip4p/long 0.0070575098 3.16435

is setting the epsilon to non-zero.

Also, the pair coeff line for eam/alloy is saying all 3 types are Au atoms,

so it makes little sense to use an EAM and TIP4P potential on the same

atoms.

Steve