runtime error

Dear lammps-users

I’m simulating a system that contains Fe C Si atoms. Because I did not find the force field (potential) to have all four types together, I used the pair-style hybrid but got the following error:

At line 187 of file meam_setup_done.F

Fortran runtime error: Attempting to allocate already allocated variable ‘phir’

I used the following commands:

pair_style hybrid/overlay meam meam meam

pair_coeff * * meam 1 library.meam Si Fe AlSiMgCuFe.meam Si Fe NULL
pair_coeff * * meam 2 library.meam Si C SiC.meam Si NULL C
pair_coeff * * meam 3 Fe3C_library_Liyanage_2014.meam Fe C Fe3C_Liyanage_2014.meam NULL Fe C

How can I fix this error?

Two things:

Pair style meam is obsolete and does not support being used in hybrid pair style definitions. You should be using pair style meam/c from the USER-MEAMC package instead.

Using hybrid/overlay will result in double counting of interactions. Using pair style hybrid cannot handle overlapping atom mappings. So neither will work as you would expect them to be and results will be bogus. Instead you would need to merge all settings of the various “secondary” parameter settings into a single file.

Axel