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[lammps-users] Pairwise force calculation in EAM potential
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[lammps-users] Pairwise force calculation in EAM potential

From: Xiao Jia <xiaoj@...1508...>
Date: Fri, 20 Oct 2017 05:24:31 -0400

Dear LAMMPS users,

I would like to calculate thermodynamic properties, which need the information of interatomic/pairwise force, distance, etc. (not the total force on atoms). 

I noticed that in pair_style. cpp, there will be compute() function working on calculation of total force on atoms, and the intermediate results like delx*fpair are what I want for post-processing in other calculations. 

I want to impose this calculation into a fix.cpp, but I am not sure about how to replicate the process of calculating pairwise interaction like pair_**.cpp does, more specifically, like pair_eam.cpp does. 

I have done this replication for simple pair style, like pair_morse.cpp. I just redefine the parameters, and copy the compute () code whenever I need that part. 

But for complicated case like pair_eam. cpp, I found the definition of parameters and pre-processing quite complicated. And I am not sure what is the procedure of each sub-function for defining parameters. 

Can I just copy the code in compute into fix.cpp? and then how to access all the parameters defined in pair_eam.cpp? 

I appreciate any suggestions on either general procedure/idea or specific solution.