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# MD simulation of Ar thermal conductivity

# Initialization
unitslj
dimension3
newtonon
boundaryppp
atom_styleatomic
neighbor0.3bin
neigh_modifycheckyes
latticefcc0.844
regionboxblock -44-44-44units lattice
create_box1box
create_atoms1box
regionup1blockINF INFINF INF-0.5-0.25units lattice
regionup2blockINF INFINF INF0.50.75units lattice
regionupunion 2 up1 up2
regiondown1blockINF INFINF INF-3.5-3.25units lattice
regiondown2blockINF INFINF INF3.53.75units lattice
regiondown union 2 down1 down2
regionhotblockINF INFINF INF0.00.25units lattice
grouphotregionhot
regioncoldblockINF INFINF INF-4.0-3.75units lattice
groupcoldregioncold
mass11.0
#mass06.633e-26
#epsilon01.67e-21
#sigma03.405e-10
velocityallcreate0.71 458127641 mom yesrot yes dist gaussian units box
# Tersoff potential *********************************************** **********
pair_stylelj/cut 2.8
pair_coeff111.01.0#LJ parameters for Ar-Ar
fixtemp alltemp/berendsen 0.71 0.71 0.0466
fixnveallnve
computekeallke/atom
variabletemp atomc_ke/(1.5*1.0)
fixtemp_profileallave/spatial1100000100000zlower0.25v_tempfiletemp.profileunitslatt
ice
computeup_tempalltemp/region up
computedown_tempalltemp/region down
variabledelta_tempequalc_up_temp-c_down_temp
fixdelta_outallave/time1100000100000v_delta_tempfiledelta_temp.dat
thermo_stylecustom step temp etotal vol
thermo_modifylost warn
thermo100
# Run
timestep0.000466
run100001
unfixtemp
fixhotallheat150region hot
fixcoldallheat1-50region cold
variablethermal_conductivity equal 50.0*0.5*1.67e-21/3.405e-10/sqrt(6.633e-
26/1.67e-21)/((4.0*8.0*8.0*8.0/0.844)^(1.0/3.0)*3.405e -10*2.0*f_delta_out*1.67e-
21/1.3806504e-23)*6.0/8.0
fixthermal_conductivity_outallave/time1000001100000v_thermal_conductivityfiletherma
l_conductivity.dat
# Run
run10000000