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# 3d Lennard-Jones melt, thermostatted by fix controller
units lj
atom_style atomic
boundary p p m
processors * * 1
lattice fcc 0.8442
region box block 0 10 0 10 -4 14
region slab block 0 10 0 10 0 10
create_box 1 box
create_atoms 1 region slab
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 2 every 2 check yes
fix 1 all nve
fix 3 all langevin 1.5 1.5 0.5 412513
variable zhi internal $(10.5*zlat)
variable kwall equal 20.0
fix 2 all wall/harmonic zlo -0.5 ${kwall} 0.0 2.5 zhi v_zhi ${kwall} 0.0 2.5
variable pzz equal pzz
fix ave all ave/time 10 10 100 v_pzz
# equilibrate
thermo_style custom step temp pxx pyy pzz f_ave v_zhi
thermo 500
run 2500
# use time averaged pressure for control
#fix 10 all controller 100 -0.05 20.0 0.0 0.0 f_ave 1.5 zhi
# use instantaneous pressure for control
fix 10 all controller 100 -0.05 50.0 0.0 0.0 v_pzz 1.5 zhi
# run with controller
run 5000
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