#---------------------NiCNT kappa---------------------------- units metal dimension 3 boundary p p p atom_style atomic newton on neigh_modify delay 5 #------------------creating structure--------------------------------- lattice fcc 3.52 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 region Sibox block -30 80 -15 15 -15 15 units box create_box 2 Sibox create_atoms 2 region Sibox units box group Niall region Sibox region NileftL block -30 0 -15 15 -15 15 units box group Nileft region NileftL region NirightR block 50 80 -15 15 -15 15 units box group Niright region NirightR region NiMiddleR block 0 50 -15 15 -15 15 units box group NiMid region NiMiddleR delete_atoms group NiMid read_data 1010_SW_50A.data add append region CNTR block 0 50 -15 15 -15 15 units box group CNTG region CNTR region fluxinr block 23.75 26.25 INF INF INF INF units box group Fluxin region fluxinr region fluxoutL block -30 -27.3 INF INF INF INF units box group Fluxoutleft region fluxoutL #-------------------potentials----------------------------------------- pair_style hybrid airebo 3.0 eam/alloy morse 3.0 pair_coeff * * airebo CH.airebo C NULL pair_coeff * * eam/alloy Ni99.eam.alloy NULL Ni pair_coeff 1 2 morse 0.234 1.975 2.27 3.0 mass 1 12.0111 mass 2 58.6934 #-------------------------initial setting--------------------------------- variable T equal 300 # temperature 10 Kelvin variable dt equal 0.0005 # timestep(0.5fs) variable p equal 100 # Nevery variable s equal 100 # Nrepeat variable d equal $p*$s # Nfreq variable Tlo equal 250 #cold region@5K variable Thi equal 350 #hot region@15K variable tdiff equal c_Thot-c_Tcold thermo_style custom step vol temp pe ke etotal thermo_modify flush yes timestep ${dt} thermo 1000 #------------------equilibration & Nose-Hoover thermostat----------------- compute PE all pe/atom dump PEtotal all custom 15000 1Ni3wCNT.pe id type x y z c_PE dump ALL all xyz 15000 ALL.xyz minimize 1.0e-10 1.0e-10 10000 10000 velocity all create $T 102486 mom yes rot yes dist gaussian fix CANONICAL all nvt temp $T $T 0.05 run 100000 unfix CANONICAL #----------------------Apply Heat flux-------------------------- fix MICROCANONICAL all nve dump dump2 all custom 1000 Vel.txt id type x y z vx vy vz fix Qin Fluxin heat 1 10 fix Qoutleft Fluxoutleft heat 1 -10 #----------------------mttm-------------------------------------------------- variable C_e equal 21.8293e-6 #2.16117e-6 variable rho_e equal 0.1828 #8.49e-2 variable kep equal 0.056615 #0.2503042 variable gmp equal 6.82117 #4.69781640 variable gms equal 0 variable v_0 equal 0 variable Nx equal 100 variable Ny equal 1 variable Nz equal 1 variable kB equal 8.6173324e-5 # Maxwell-Boltzmann constant in eV/K #---Calculate Kinetic Energies of atoms in different groups---# compute KEleft Nileft ke/atom compute KEright Niright ke/atom compute KECNT CNTG ke/atom #---Calculate Temperatures of atoms in different groups---# variable TEMP1 atom c_KEleft/(${kB}*1.5) variable TEMP2 atom c_KECNT/(${kB}*1.5) variable TEMP3 atom c_KEright/(${kB}*1.5) #---Create bins---# compute CC1 Nileft chunk/atom bin/1d x lower 0.04 units reduced compute CC2 CNTG chunk/atom bin/1d x lower 0.02 units reduced compute CC3 Niright chunk/atom bin/1d x lower 0.04 units reduced #---Calculate Temperatures of atoms in bins---# fix AVECHUNK1 Nileft ave/chunk $p $s $d CC1 v_TEMP1 file templeft.data fix AVECHUNK2 CNTG ave/chunk $p $s $d CC2 v_TEMP2 file tempcnt.data fix AVECHUNK3 Niright ave/chunk $p $s $d CC3 v_TEMP3 file tempright.data run 500000