in.pair_python_table
e368acdaeb22master

in.pair_python_table
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			# 3d Lennard-Jones melt

			units lj
			atom_style atomic

			lattice fcc 0.8442
			region box block 0 10 0 10 0 10
			create_box 1 box
			create_atoms 1 box
			mass * 1.0

			velocity all create 3.0 87287

			pair_style python 2.5
			pair_coeff * * py_pot.LJCutMelt lj

			# generate tabulated potential from python variant
			pair_write 1 1 2000 rsq 0.01 2.5 lj_1_1.table LJ

			pair_style table linear 2000
			pair_coeff 1 1 lj_1_1.table LJ

			neighbor 0.3 bin
			neigh_modify every 20 delay 0 check no

			fix 1 all nve

			thermo 50
			run 250

			shell rm lj_1_1.table