implementing new three body potential (modified sw)


I have attempted to write a new three body potential Fe-He into LAMMPS. The potential is similar to the Stillinger-Weber potential in LAMMPS (which I have chosen as a basis for my new potential). My new three body potential comes from the following paper.

R.E. Stoller , S.I. Golubov , P.J. Kamenski , T. Seletskaia, Yu.N. Osetsky, “Implementation of a new Fe?CHe three-body interatomic potential formolecular dynamics simulations”, Philosophical Magazine, Vol. 90, Nos. 7?C8, 7?C14 March 2010, 923?C934

Potential total = ∑U_Fe(rho) + ∑∑U_FeFe®+ ∑∑U_HeHe® + ∑∑U_FeHe® + ∑∑∑UHeFeFe(rij,rik,theta)

The potential has other terms in it like a EAM Finnis Sinclair term for pure Fe and a pair potential for He-He interactions. I plan to use the hybrid overlay for those parts.

My question is in regards to the next step, how to make/compile the new potential into LAMMPS? I am sure the new potential I have called pair_yuri.cpp and pair_yuri.h will have to be included in other cpp files in the src folder that make up lammps? I do not use cpp very often and am pretty sure it won’t compile properly straight away.

If someone could advise me on this next step or recommend a post on the mailing list, I would be most grateful.



Implementation of a new Fe–He three-body interatomic potential for molecular dynamics simulations.pdf (1.25 MB)

Section 10 of the manual has all the details on this topic.