# 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

#dump		id all atom 50 dump.msst

#dump		2 all image 25 image.*.jpg type type &
#		axes yes 0.8 0.02 view 60 -30
#dump_modify	2 pad 3

#dump		3 all movie 25 movie.mpg type type &
#		axes yes 0.8 0.02 view 60 -30
#dump_modify	3 pad 3

run	        100
