in.melt_imd-gpu
5c19a0d788a7lammm-devel

in.melt_imd-gpu
View Options

			# 3d Lennard-Jones melt

			units lj
			atom_style atomic
			newton off

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

			velocity all create 3.0 87287

			pair_style lj/cut/gpu 2.5
			pair_coeff 1 1 1.0 1.0 2.5

			neighbor 0.3 bin
			neigh_modify every 5 delay 10 check yes

			thermo_style custom step pe ke spcpu

			fix 0 all gpu force/neigh 0 0 1.0
			fix 1 all nve

			# IMD setup.
			fix comm all imd 5678 unwrap off fscale 20.0 trate 20 nowait on

			thermo 500
			run 5000000