in.mp
c1aebdd391f3lammm-master-deprecated

in.mp
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			# sample LAMMPS input script for thermal conductivity of liquid LJ
			# Muller-Plathe method via fix thermal_conductivity

			# settings

			variable x equal 10
			variable y equal 10
			variable z equal 20

			variable rho equal 0.6
			variable t equal 1.35
			variable rc equal 2.5

			#variable rho equal 0.85
			#variable t equal 0.7
			#variable rc equal 3.0

			# setup problem

			units lj
			atom_style atomic

			lattice fcc ${rho}
			region box block 0 $x 0 $y 0 $z
			create_box 1 box
			create_atoms 1 box
			mass 1 1.0

			velocity all create $t 87287

			pair_style lj/cut ${rc}
			pair_coeff 1 1 1.0 1.0

			neighbor 0.3 bin
			neigh_modify delay 0 every 1

			# 1st equilibration run

			fix 1 all nvt temp $t $t 0.5
			thermo 100
			run 1000

			velocity all scale $t

			unfix 1

			# 2nd equilibration run

			compute ke all ke/atom
			variable temp atom c_ke/1.5

			fix 1 all nve
			fix 2 all ave/spatial 10 100 1000 z lower 0.05 v_temp &
			file profile.mp units reduced
			fix 3 all thermal/conductivity 10 z 20

			variable tdiff equal f_2[11][3]-f_2[1][3]
			thermo_style custom step temp epair etotal f_3 v_tdiff

			thermo 1000
			run 20000

			# thermal conductivity calculation
			# reset fix thermal/conductivity to zero energy accumulation

			fix 3 all thermal/conductivity 10 z 20

			fix ave all ave/time 1 1 1000 v_tdiff ave running
			thermo_style custom step temp epair etotal f_3 v_tdiff f_ave

			run 20000