Problems with pair_style hybrid

Dear all,

I have been trying to use the pair_style hybrid option with reax/c and comb3, but have been having problems in both cases. I am using the latest available version compiled with the necessary packages (MANYBODY and USER-REAXC). The log with the error in both cases follows:

**Reax/c

LAMMPS (13 May 2014)
units real
boundary f f f
atom_style charge

read_data tubo1010Charge.data
orthogonal box = (-15 -15 -14.5618) to (15 15 35.4382)
2 by 2 by 2 MPI processor grid
reading atoms …
361 atoms

pair_style hybrid coul/cut 15.0 reax/c NULL
pair_coeff 1 2 coul/cut 15.0
pair_coeff 2 2 coul/cut 15.0
pair_coeff * * ffield.reax C NULL
ERROR: Pair coeff for hybrid has invalid style (…/pair_hybrid.cpp:351)

** COMB3

LAMMPS (13 May 2014)
units metal
boundary f f f
atom_style charge

read_data tubo1010Charge.data
orthogonal box = (-15 -15 -14.5618) to (15 15 35.4382)
2 by 2 by 2 MPI processor grid
reading atoms …
361 atoms

pair_style hybrid comb3 polar_off coul/cut 15.0
pair_coeff * * ffield.comb3 C NULL
ERROR: Pair coeff for hybrid has invalid style (…/pair_hybrid.cpp:351)

When I test the exact same input but with Tersoff potential I get no errors, therefore I believe the problem is specifically for these two pair styles. However, the manual says the most recent version should be able to do comb3 and reax/c calculations with pair_style hybrid. Has anyone successfully used this option yet?

Sincerely,
Eric

Dear all,

I have been trying to use the pair_style hybrid option with reax/c and
comb3, but have been having problems in both cases. I am using the latest
available version compiled with the necessary packages (MANYBODY and
USER-REAXC). The log with the error in both cases follows:

**Reax/c

*LAMMPS (13 May 2014)*
*units real*
*boundary f f f*
*atom_style charge*

*read_data tubo1010Charge.data*
* orthogonal box = (-15 -15 -14.5618) to (15 15 35.4382)*
* 2 by 2 by 2 MPI processor grid*
* reading atoms ...*
* 361 atoms*

*pair_style hybrid coul/cut 15.0 reax/c NULL*
*pair_coeff 1 2 coul/cut 15.0*
*pair_coeff 2 2 coul/cut 15.0*
*pair_coeff * * ffield.reax C NULL*
*ERROR: Pair coeff for hybrid has invalid style (../pair_hybrid.cpp:351)*

​this is incorrect correct use of specifying parameters in hybrid pair
style. it will look for ffield.reax​

** COMB3

*LAMMPS (13 May 2014)*
*units metal*
*boundary f f f*
*atom_style charge*

*read_data tubo1010Charge.data*
* orthogonal box = (-15 -15 -14.5618) to (15 15 35.4382)*
* 2 by 2 by 2 MPI processor grid*
* reading atoms ...*
* 361 atoms*

*pair_style hybrid comb3 polar_off coul/cut 15.0*
*pair_coeff * * ffield.comb3 C NULL*
*ERROR: Pair coeff for hybrid has invalid style (../pair_hybrid.cpp:351)*

​same as above. your input is not correct.​

When I test the exact same input but with Tersoff potential I get no
errors, therefore I believe the problem is specifically for these two pair
styles.

​nope.​

This is because the pair_coeff commands are wrong. Please refer to the pair_coeff doc page.

Ray

Dear Axel,

Thank you very much for the quick reply and sorry for the lack of attention. I hadn’t realized this change was necessary on the pair_coeff when using hybrid. Now I corrected it and it is working as expected.

Sincerely,
Eric