#Setting up the environment for argon as supercritical fluid


#read_restart 3D_r0.1_T2.0_equi.save 

dimension   3
units       lj
atom_style  energy
boundary    f p p


lattice sc  0.1
region SimBox      block  -5.0  205.0   0 10    0 10  units box
create_box 1 SimBox


mass 1 1.0
pair_style lj/cut 2.5
pair_modify shift yes
pair_coeff 1 1  1.0 1.0


neighbor 5.0 bin
neigh_modify delay 4 every 4 check yes


create_atoms 1 SimBox
velocity all create 2.0 34556 mom yes

fix int all nve
fix walls all wall/reflect xlo xhi

fix temp all temp/rescale 2.0 2.0 10 0.0 0.5



# grid measurements
fix ga1 all grid_analysis_B region SimBox &
                        name mdbox_ext &
			every 100 average 10 &
			res 21 1 1 &
			cell-value-type measure &
			cell-value cell 10 0 0 &
			data number density trans-mom trans-vel e-kin-int e-kin-tot e-pot e-tot temperature pressure


fix ga2 all grid_analysis_B region SimBox &
			name all &
			print-grid 0 &
			every 100 average 10 &
			res 1 1 1 &
			cell-value-type average &
			cell-value cell 0 0 0 &
			data number density trans-mom trans-vel e-kin-int e-kin-tot e-pot e-tot temperature

dump 1 all atom 100 dump.g=1.lammpstrjB

thermo 1000
thermo_style custom step atoms pe ke eng temp
thermo_modify flush yes norm no


run 100000

write_restart r0.1_T2_210x10x10.1.save

unfix temp
velocity all zero linear

run 1000000

write_restart r0.1_T2_210x10x10.2.save