units metal boundary p p p atom_style full #Atom definition read_data graphene_1008atoms #Creating Regions region up block INF INF INF INF -5 5 units box region down block INF INF INF INF -50 -40 units box #Potentials pair_style tersoff pair_coeff * * SiC.tersoff C mass 1 12 neighbor 2.0 bin neigh_modify delay 5 dump snap all cfg 10000 dump.config.*.cfg id type xs ys zs vx vy vz # equilibrium velocity all create 300 458127641 mom yes rot yes dist gaussian fix NPT all npt temp 300 300 1 iso 0 0 0.1 drag 1 thermo_style custom step temp etotal vol lx ly lz press pxx pyy pzz thermo_modify lost warn thermo 1000 timestep 0.001 run 50000 reset_timestep 0 unfix NPT fix temp all temp/berendsen 300 300 0.1 fix nve all nve variable kb equal 1.3806504e-23 variable ev2J equal 1.60217e-19 compute ke all ke/atom variable temp atom c_ke*${ev2J}/(1.5*${kb}) fix temp_profile_whole all ave/spatial 1 100000 100000 z -50 50 v_temp file temp.profile_whole units box # for whole structure #calculate temperature difference between hottest and coldest regions compute hottest_temp all temp/region up compute coldest_temp all temp/region down variable delta_temp equal c_hottest_temp-c_coldest_temp fix delta_out all ave/time 1 100000 100000 v_delta_temp file delta_temp_graphene.dat fix hottesttemp_out all ave/time 1 100000 100000 c_hottest_temp file hottesttemp_graphene.dat fix coldesttemp_out all ave/time 1 100000 100000 c_coldest_temp file coldesttemp_graphene.dat run 100001 unfix temp fix heat_swap all thermal/conductivity 10 y 80 fix e_exchange all ave/time 10 1000 100000 f_heat_swap file e_exchange_graphene.dat run 2000000