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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
mass11.0
velocityallcreate0.71 458127641 mom yesrot yes dist gaussian units box
# LJ potential *********************************************** **********
pair_stylelj/cut 2.8
pair_coeff111.01.0#LJ parameters for Ar-Ar
fixtemp alltemp/berendsen 0.71 0.71 0.000466
fixnveallnve
thermo_stylecustom step temp etotal vol
thermo_modifylost warn
thermo100
# Run
timestep0.000466
run200000
reset_timestep0
# -------------- Flux calculation in nve ---------------
computemyKE all ke/atom
computemyPE all pe/atom
computemyStress all stress/atom virial
variablefactor_ac equal 1.0
variablefactor_tc equal 1.3806504e-23*sqrt(1.67e-21/6.633e-26)/3.405e-10^2
computejflux all heat/flux myKE myPE myStress
computetc all tc c_thermo_temp c_jflux v_factor_ac v_factor_tc iso first 10000
900000 100000
fixtc_outallave/time111c_tcfiletc_time.dat
thermo_stylecustomsteptemp
restart100000restart.*
run1000000