# 3d Cu TC boundary p p p units metal atom_style atomic lattice fcc 3.36 region box block 0 150 0 150 0 60 units box create_box 1 box mass 1 63.00 create_atoms 1 region box region 10 block INF INF INF INF 0 3 units box region 20 block INF INF INF INF 57 60 units box group lower region 10 group upper region 20 group boundary union lower upper group rest subtract all lower neighbor 2.0 bin neigh_modify every 2 delay 6 page 5000 one 200 pair_style morse 4.5 pair_coeff 1 1 0.3429 1.3588 2.626 compute 30 lower temp/region 10 #compute 40 upper temp/region 20 compute 50 rest temp velocity lower create 1000.00 562795 units box #velocity upper create 300.00 482748 temp 40 units box velocity rest create 300.00 482748 temp 50 units box fix 1 all nve fix 4 lower temp/rescale 100 1000 1000 0.001 1.0 fix 2 all thermal/conductivity 100 z 20 swap 100 dump 1 all atom 500 dump.pos compute ke all ke/atom variable T1 atom c_ke[]/0.00051702 fix 3 all ave/spatial 5 20 100 z 0 3 v_T1 units box ave one file swap.profile thermo 100 run 10000