in.snap.Mo_Chen
638b91bf74c1lammm-devel

in.snap.Mo_Chen
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			# Demonstrate SNAP Ta potential

			# Initialize simulation

			variable nsteps index 100
			variable nrep equal 4
			variable a equal 3.160
			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 Mo_Chen_PRM2017.snap

			# 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}