in.pair_python_hybrid
436d3fd76188lammm-devel

in.pair_python_hybrid
View Options

			# 3d Lennard-Jones hybrid

			units lj
			atom_style atomic

			lattice fcc 0.8442
			region box block 0 10 0 10 0 10
			create_box 2 box
			create_atoms 1 box
			mass * 1.0
			region half block -0.1 4.9 0 10 0 10
			set region half type 2

			velocity all create 3.0 87287

			pair_style hybrid lj/cut 2.5 python 2.5
			pair_coeff * * python py_pot.LJCutMelt lj NULL
			pair_coeff * 2 lj/cut 1.0 1.0

			neighbor 0.3 bin
			neigh_modify every 20 delay 0 check no

			fix 1 all nve

			thermo 50
			run 250

			write_data hybrid.data
			write_restart hybrid.restart

			clear

			read_restart hybrid.restart

			pair_style hybrid lj/cut 2.5 python 2.5
			pair_coeff * * python py_pot.LJCutMelt lj NULL
			pair_coeff * 2 lj/cut 1.0 1.0

			fix 1 all nve

			thermo 50
			run 250

			clear

			units lj
			atom_style atomic

			read_data hybrid.data

			pair_style hybrid lj/cut 2.5 python 2.5
			pair_coeff * * python py_pot.LJCutMelt lj NULL
			pair_coeff * 2 lj/cut 1.0 1.0

			neighbor 0.3 bin
			neigh_modify every 20 delay 0 check no

			fix 1 all nve

			thermo 50
			run 250

			shell rm hybrid.data hybrid.restart