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# Demonstrate SNAP Ta potential

# Initialize simulation

variable nsteps index 100

variable nrep equal 4

variable a equal 3.1803

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 1 183.84

# choose potential

include W.nnsnap

# 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

fix 1 all nve

run             ${nsteps}