Hi All,
I am new to lammps, and have been having trouble implementing some simple commands. Currently, I am trying to do a thermal conductivity calculation, and am following the Ar example set out in the lammps documentation. My system uses a born/coul/long pair style, and the problem I'm having is that lammps returns an "Invalid pair style" message when I try to run my script. I have found that I can run the script using a simple LJ potential, but that I once again run into a problem with a buck/coul/long pair style.
I am also trying to take an ewald sum, and when I attempt to implement this command, I receive an "Invalid k_style" message.
Now, from my limited knowledge of lammps, it seems that I am following the documentation for these commands, so I am wondering what could be the problem? Could it be the way I've built lammps? I went through the src dir. and made sure that all packages have been installed. Do I need to alter the makefile somehow?
I have included the relevant part of the script below. Any and all advice given would be truly appreciated.
#This script computes the thermal conductivity of NACL.
atom_style hybrid atomic charge
units real
dimension 3
boundary p p p
lattice fcc 5.6402
region box block 0 3 0 3 0 3
create_box 2 box
create_atoms 1 box
create_atoms 2 box
mass 1 28.990
mass 2 35.453
set atom 1 charge +1.0
set atom 2 charge -1.0
pair_style born/coul/long 2.5
pair_coeff 1 1 1e50 1e20 1e20 1.011070e52 4.814617e73
pair_coeff 1 2 1e50 1e20 1e20 6.740466e52 83.653976e73
pair_coeff 2 2 1e50 1e20 1e20 69.811965e52 1402.257558e73
kspace_style ewald 1.0e-4