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# 3d Lennard-Jones melt, thermostatted by fix controller
units lj
atom_style atomic
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 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 0 every 20 check no
fix 1 all nve
variable tcontrol internal 0.5
fix tstat all langevin v_tcontrol 0.5 0.5 2938940
# equilibrate
thermo 50
run 500
# instantaneous temp for control
fix 10 all controller 100 1.0 0.5 0.0 0.0 &
c_thermo_temp 1.5 tcontrol
# time-average temp for control
#fix ave all ave/time 5 20 100 c_thermo_temp
#fix 10 all controller 100 1.0 0.5 0.0 0.0 &
# f_ave 1.5 tcontrol
# run with controller
run 2500
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