# Demonstrate POD Ta potential

# Initialize simulation

variable nsteps index 100
variable nrep equal 4
variable a equal 3.316
units           metal

# generate the box and atom positions using a BCC lattice

variable nx equal ${nrep}
variable ny equal ${nrep}
variable nz equal ${nrep}

boundary        p p p

lattice         bcc $a
region          box block 0 ${nx} 0 ${ny} 0 ${nz}
create_box      1 box
create_atoms    1 box

mass 1 180.88


# POD potential
pair_style pod
pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta

# Setup output

thermo          10
thermo_modify norm yes

# Set up NVE run

timestep 0.5e-3
neighbor 1.0 bin
neigh_modify once no every 1 delay 0 check yes

# Run MD

velocity all create 300.0 4928459 loop geom
fix 1 all nve
run             ${nsteps}


