in.msst
64f14417e758lammm-master-deprecated

in.msst
View Options

			# LJ test of msst shock dynamics

			# Energy in eV, time in ps, distance in angstroms.
			units metal
			boundary p p p

			atom_style atomic
			timestep 1e-03

			lattice fcc 5.3589

			## Specify the box as a given number of unit cells.
			region box1 block 0 18 0 18 0 18 units lattice

			## Instantiate the system.
			create_box 1 box1
			create_atoms 1 region box1

			mass 1 40.00

			# Initial velocities correspond to around 300K.
			velocity all create 600.0 9999

			pair_style lj/cut 10
			pair_coeff 1 1 0.01032 3.405

			timestep 2e-3

			# Equilibrate the system
			fix 2 all nve
			thermo 10

			run 100
			unfix 2

			# MSST fix
			fix msst all msst z 28.0 q 200 mu 3e2 tscale 0.01

			# this is needed to make etotal equal the MSST conserved quantity
			fix_modify msst energy yes

			variable dhug equal f_msst[1]
			variable dray equal f_msst[2]
			variable lgr_vel equal f_msst[3]
			variable lgr_pos equal f_msst[4]

			thermo_style custom step temp ke pe lx ly lz pxx pyy pzz etotal &
			v_dhug v_dray v_lgr_vel v_lgr_pos f_msst

			run 100