problem in MEAM potential

Dear all,

I am trying to do a MEAM simulation with six types of atoms (Al, Fe, Co, Cr, Ni, Mn). I can run the potential in quinary systems(Al, Ni, Cr, Fe, Mn for example); however, the simulation could not even start running when using a senary system (without an error message or output). Has anyone dealt with such a problem before? I am using lammps ver 2018/12/12. Thanks for any help!

Sincerely,

Tim

Dear all,

I am trying to do a MEAM simulation with six types of atoms (Al, Fe, Co, Cr, Ni, Mn). I can run the potential in quinary systems(Al, Ni, Cr, Fe, Mn for example); however, the simulation could not even start running when using a senary system (without an error message or output). Has anyone dealt with such a problem before? I am using lammps ver 2018/12/12. Thanks for any help!

there is a constant maxelt, that defaults to 5. so to handle more different elements, you would have to increase it and recompile. please note, that applies to the list of elements extracted from the library.meam file, you can have many more atom types in LAMMPS, where then some are assigned to the same element.

i will add a check to the pair style to print a proper error message, when this condition is encountered.

axel.