[lammps-users] Born/coul/long pair style

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

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.

that means that you have compiled LAMMPS without including
some of the optional packages (did you download from the
svn or git repository?).

you have to enable the kspace package to have those pair
and kspace styles compiled in.

cheers,
   axel.

Try using the command “make yes-kspace” before recompiling.

However, I’d also note that the values of the coefficients you’re using are very, very large—and don’t make a lot of sense in real units. You may want to check that you’ve computed them properly.

–AEI