Steve,
I am trying to calculate the thermal conductivtiy of argon at 30K using fix/thermal conductvity. Below is the code i used. The NVT part is working fine but when the ensemble is NVE, the temperature of the system is increasing above 100K for some reason which i don’t know. Can you please take a look and let me know if anything is wrong??
units metal
dimension 3
boundary p p p
atom_style atomic
lattice fcc 5.26
region box block 0.0 4.0 0.0 4.0 0.0 16.0
create_box 1 box
create_atoms 1 box
mass 1 39.948
pair_style lj/cut 2.5
pair_coeff * * 0.01032 3.405 2.5
velocity all create 30.0 873586443 dist gaussian
fix 3 all nvt 30.0 30.0 0.2 drag 5.0
timestep 0.0005
run 50000
unfix 3
fix 4 all nve
fix 5 all thermal/conductivity 100 z 20
timestep 0.0005
thermo_style custom step temp pe ke f_5
thermo 100
run 1000000