hybrid airebo

Dear lammps community,

I'm trying to use AIREBO potential in hybrid style. This topic was recently discussed in the mail list, however, I tried to use as it was proposed there and it didn't work. The error message is "Pair coeff for hybrid has invalid style". I tried to substitute AIREBO by Tersoff potential, and it worked. So I conclude that the problem is with AIREBO. Does anyone know what can be the problem with hybrid airebo? Here is a part of my input file

pair_style hybrid airebo 3.0 1 0 lj/cut 2.5
pair_coeff * * CH.airebo C H NULL
pair_coeff 2 3 lj/cut 1.0 1.0 2.5
pair_coeff 1 3 lj/cut 1.0 1.0 2.5

I'm using the version of lammps of 18 January 2011.

Thanks for any advices!

Best regards,
Yury Fomin

Dear lammps community,

I'm trying to use AIREBO potential in hybrid style. This topic was recently discussed in the mail list, however, I tried to use as it was proposed there and it didn't work. The error message is "Pair coeff for hybrid has invalid style". I tried to substitute AIREBO by Tersoff potential, and it worked. So I conclude that the problem is with AIREBO. Does anyone know what can be the problem with hybrid airebo? Here is a part of my input file

pair_style hybrid airebo 3.0 1 0 lj/cut 2.5

i would suspect it is due to the optional arguments in the
airebo style definition. can you please leave them out and try again?

axel.

Dear Axel,

The coefficients at airebo potential I took from the previous discussion about hybrid/airebo and they work with pure airebo potential. Now I tried to run without these coefficients. If I use pure airebo

pair_style airebo 3.0
pair_coeff * * CH.airebo C C H

everything is ok. As soon as I try to do hybrid

pair_style hybrid airebo 3.0 lj/cut 2.5
pair_coeff * * CH.airebo C H NULL
#pair_style hybrid tersoff lj/cut 2.5
#pair_coeff * * tersoff Si.tersoff Si Si NULL
pair_coeff 2 3 lj/cut 1.0 1.0 2.5
pair_coeff 1 3 lj/cut 1.0 1.0 2.5
pair_coeff 3 3 lj/cut 1.0 1.0 2.5

I have the error message - "ERROR: Pair coeff for hybrid has invalid style". If I use hybrid tersoff instead of airebo, then it works. My conclusion from this is that something is wrong with my implementation of airebo in hybrid. But I could not identify the problem. Do you have any idea what can be wrong?

Thanks in advance!

Best regards,
Yury Fomin

pair_coeff * * CH.airebo C H NULL

This command needs to be:

pair_coeff * * airebo CH.airebo C H NULL

when in hybrid mode.

There's no way that mistake worked with Tersoff either.

Steve