git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15144 f3b2605a-c512-4ea7-a41b-209d697bcdaa

examples/KAPPA/in.ehex

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+# sample LAMMPS input script for thermal conductivity of liquid LJ
+# use fix ehex to add/subtract energy from 2 regions
+
+# settings
+
+variable	x equal 10
+variable	y equal 10
+variable	z equal 20
+
+variable	rho equal 0.6
+variable        t equal 1.35
+variable	rc equal 2.5
+
+#variable	rho equal 0.85
+#variable        t equal 0.7
+#variable	rc equal 3.0
+
+# setup problem
+
+units		lj
+atom_style	atomic
+
+lattice		fcc ${rho}
+region		box block 0 $x 0 $y 0 $z
+create_box	1 box
+create_atoms	1 box
+mass		1 1.0
+
+velocity	all create $t 87287
+
+pair_style	lj/cut ${rc}
+pair_coeff	1 1 1.0 1.0
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1
+
+# heat layers
+
+region          hot block INF INF INF INF 0 1
+region          cold block  INF INF INF INF 10 11
+compute         Thot all temp/region hot
+compute         Tcold all temp/region cold
+
+# 1st equilibration run
+
+fix             1 all nvt temp $t $t 0.5
+thermo	        100
+run             1000
+
+velocity	all scale $t
+
+unfix		1
+
+# 2nd equilibration run
+
+fix		1 all nve
+fix             hot all ehex 1 100.0 region hot
+fix             cold all ehex 1 -100.0 region cold
+
+thermo_style    custom step temp c_Thot c_Tcold
+thermo	        1000
+run             10000 
+
+# thermal conductivity calculation
+
+compute		ke all ke/atom
+variable	temp atom c_ke/1.5
+
+fix		2 all ave/spatial 10 100 1000 z lower 0.05 v_temp &
+		  file profile.heat units reduced
+
+variable        tdiff equal f_2[11][3]-f_2[1][3]
+fix             ave all ave/time 1 1 1000 v_tdiff ave running start 13000
+thermo_style    custom step temp c_Thot c_Tcold v_tdiff f_ave
+
+run             20000