Problem with pair_style Hybrid

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1

Hi Dear Lammps users

I am using pair style hybrid with tersoff, eam and morse.

My commands seems correct but when the Lammps read the fourth line I got this error:

Incorrect args for pair coefficients (…/pair_morse.cpp:201)

My pair_style and pair_coeff commands are shown below.

pair_style hybrid eam/alloy tersoff morse 2.5 morse 2.5

pair_coeff * * eam/alloy ${PotDir}Cu_Sheng.eam.alloy Cu NULL NULL

pair_coeff * * tersoff ${PotDir}SiC.tersoff NULL C Si

pair_coeff 3 1 morse 1 0.4824 1.322 2.92

pair_coeff 2 1 morse 2 0.469 1.738 2.246

What is wrong with my commands?

Any help is appreciated very much

RJ Ford

2

Hi Dear Lammps users

I am using pair style hybrid with tersoff, eam and morse.

*always* mention the exact version of LAMMPS that you are using and
what platform you are running on, when discussing error message and
inputs that don't work as expected.

My commands seems correct but when the Lammps read the fourth line I got
this error:

Incorrect args for pair coefficients (../pair_morse.cpp:201)

My pair_style and pair_coeff commands are shown below.

pair_style hybrid eam/alloy tersoff morse 2.5 morse 2.5

there is no need to list morse twice here.

pair_coeff * * eam/alloy ${PotDir}Cu_Sheng.eam.alloy Cu NULL NULL

BTW: you may want to consider using the environment variable
LAMMPS_POTENTIALS to look up potential files and a dedicated
directory.

pair_coeff * * tersoff ${PotDir}SiC.tersoff NULL C Si

pair_coeff 3 1 morse 1 0.4824 1.322 2.92

pair_coeff 2 1 morse 2 0.469 1.738 2.246

What is wrong with my commands?

don't know. the syntax seems correct for the current version of LAMMPS.

axel.

3

Hi

Thank you very much for your quick reply.

I am using Lammps 23 Sep 13 on Linux Ubuntu 10.04.4 LTS with 8 core Xeon
computer.
Removing one of the morse potential and changing to these commands doesn't
help solving the problem:

pair_style hybrid eam/alloy tersoff morse 2.5
pair_coeff * * eam/alloy \{PotDir\}Cu\_Sheng\.eam\.alloy Cu NULL NULL pair\_coeff \* \* tersoff {PotDir}SiC.tersoff NULL C Si
pair_coeff 3 1 morse 0.4824 1.322 2.92 2.5
pair_coeff 2 1 morse 0.469 1.738 2.246 2.5

Sincerely you
RJ Ford

4

Hi

Thank you very much for your quick reply.

I am using Lammps 23 Sep 13 on Linux Ubuntu 10.04.4 LTS with 8 core Xeon
computer.
Removing one of the morse potential and changing to these commands doesn't
help solving the problem:

pair_style hybrid eam/alloy tersoff morse 2.5
pair_coeff * * eam/alloy \{PotDir\}Cu\_Sheng\.eam\.alloy Cu NULL NULL pair\_coeff \* \* tersoff {PotDir}SiC.tersoff NULL C Si
pair_coeff 3 1 morse 0.4824 1.322 2.92 2.5
pair_coeff 2 1 morse 0.469 1.738 2.246 2.5

please look at the pair_coeff documentation:

I and J can be specified in one of two ways. Explicit numeric values
can be used for each, as in the 1st example above. ** I <= J is
required**. LAMMPS sets the coefficients for the symmetric J,I
interaction to the same values.

axel.