lammps.in
3fe696d8c6c2lammps_2020

lammps.in
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			# Set the units (real = A, kcal/mol, fs, g/mol, atm)
			units real

			#parameters for aluminum (E=68GPa nu=0.4) at 0K first neighbor interaction
			#define the LJ parameters
			variable epsilon equal 1.3641211104312093062*0.92
			variable sigma equal 2.5400008365880643002
			variable rcut equal 3.89461293159
			variable latsize equal "4.0320*sqrt(2)/2"
			variable mass equal 26.98153860
			variable elasticStiffness equal "12.082988860820660663*0.92"
			variable r0 equal ${latsize}

			# Set style and dimension
			dimension 2
			atom_style atomic

			# Turn newton off for contact algorithm
			newton on

			# Specify the boundaries (p = periodic , s = shrink-wrapped)
			boundary p p p

			lattice hex ${latsize} origin 0.25 0.25 0
			region box block -25 25 -25 25 0 1
			create_box 1 box
			create_atoms 1 region box

			# Assign masses
			mass * ${mass}



			# Define pair styles
			pair_style k/req ${rcut}
			pair_coeff * * ${elasticStiffness} ${r0}
			#pair_style lj/cut ${rcut}
			#pair_coeff * * ${epsilon} ${sigma}

			# Some computation settings for the neighbor lists
			neigh_modify delay 1

			timestep 0.5
			thermo 1

			# Do the actual integration
			fix 1 all nve