#Thermal Conductivity of Graphene read_restart equil.restart3 pair_style tersoff pair_coeff * * SiC.tersoff C C log log.thermal variable t equal 15000 thermo $t fix 1 all nvt temp 300.0 300.0 1.0 compute ke all ke/atom variable temperature atom c_ke/(1.5*8.617e-5) fix 2 all ave/spatial 1 100 100 x lower 2.46 v_temperature file temp.graphenedoped50 units box fix 3 all thermal/conductivity 300 x 46 variable tdiff equal f_2[45][3]-f_2[1][3] thermo_style custom step temp pe ke etotal press lx ly lz f_3 v_tdiff run 100000 write_restart equil.restart4 fix 2 all ave/spatial 1 100 100 x lower 2.46 v_temperature file temp.graphenedoped50 units box run 100000 write_restart equil.restart5 fix 3 all thermal/conductivity 300 x 46 fix ave all ave/time 1 1 1000 v_tdiff ave running thermo_style custom step temp epair etotal f_3 v_tdiff f_ave run 100000