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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4602 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-08-27 14:40:00 +00:00
parent 55a0a3af4e
commit 4b50124424
2 changed files with 18 additions and 18 deletions
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18
doc/compute_heat_flux.html
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@ -132,7 +132,7 @@ energy/area/time <A HREF = "units.html">units</A>
</H4>
<PRE>atom_style atomic
units real
variable kB equal 1.3806504e-23 # <B>J/K</B> Boltzmann
variable kB equal 1.3806504e-23 # [J/K] Boltzmann
variable kCal2J equal 4186.0/6.02214e23
variable T equal 70
variable V equal vol
@ -168,18 +168,18 @@ compute myKE all ke/atom
compute myPE all pe/atom
compute myStress all stress/atom virial
compute flux all heat/flux myKE myPE myStress
variable Jx equal c_flux<B>1</B>/vol
variable Jy equal c_flux<B>2</B>/vol
variable Jz equal c_flux<B>3</B>/vol
variable Jx equal c_flux[1]/vol
variable Jy equal c_flux[2]/vol
variable Jz equal c_flux[3]/vol
fix JJ all ave/correlate $s $p $d &
c_flux<B>1</B> c_flux<B>2</B> c_flux<B>3</B> type auto file J0Jt.dat ave running
c_flux[1] c_flux[2] c_flux[3] type auto file J0Jt.dat ave running
variable scale equal $<I>kCal2J</I>*$<I>kCal2J</I>/$<I>kB</I>/$T/$T/$V*$s*$<I>dt</I>*1.0e25
variable k11 equal trap(f_JJ<B>3</B>)*$<I>scale</I>
variable k22 equal trap(f_JJ<B>4</B>)*$<I>scale</I>
variable k33 equal trap(f_JJ<B>5</B>)*$<I>scale</I>
variable k11 equal trap(f_JJ[3])*$<I>scale</I>
variable k22 equal trap(f_JJ[4])*$<I>scale</I>
variable k33 equal trap(f_JJ[5])*$<I>scale</I>
thermo_style custom step temp v_Jx v_Jy v_Jz v_k11 v_k22 v_k33
run 100000
variable k equal (v_k11+v_k22+v_k33)/3.0
print "average conductivity: $k <B>W/mK</B>"
print "average conductivity: $k [W/mK]"
</PRE>
</HTML>

18
doc/compute_heat_flux.txt
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@ -129,7 +129,7 @@ Sample LAMMPS input script :h4
atom_style atomic
units real
variable kB equal 1.3806504e-23 # [J/K] Boltzmann
variable kB equal 1.3806504e-23 # \[J/K\] Boltzmann
variable kCal2J equal 4186.0/6.02214e23
variable T equal 70
variable V equal vol
@ -165,16 +165,16 @@ compute myKE all ke/atom
compute myPE all pe/atom
compute myStress all stress/atom virial
compute flux all heat/flux myKE myPE myStress
variable Jx equal c_flux[1]/vol
variable Jy equal c_flux[2]/vol
variable Jz equal c_flux[3]/vol
variable Jx equal c_flux\[1\]/vol
variable Jy equal c_flux\[2\]/vol
variable Jz equal c_flux\[3\]/vol
fix JJ all ave/correlate $s $p $d &
c_flux[1] c_flux[2] c_flux[3] type auto file J0Jt.dat ave running
c_flux\[1\] c_flux\[2\] c_flux\[3\] type auto file J0Jt.dat ave running
variable scale equal ${kCal2J}*${kCal2J}/${kB}/$T/$T/$V*$s*${dt}*1.0e25
variable k11 equal trap(f_JJ[3])*${scale}
variable k22 equal trap(f_JJ[4])*${scale}
variable k33 equal trap(f_JJ[5])*${scale}
variable k11 equal trap(f_JJ\[3\])*${scale}
variable k22 equal trap(f_JJ\[4\])*${scale}
variable k33 equal trap(f_JJ\[5\])*${scale}
thermo_style custom step temp v_Jx v_Jy v_Jz v_k11 v_k22 v_k33
run 100000
variable k equal (v_k11+v_k22+v_k33)/3.0
print "average conductivity: $k [W/mK]" :pre
print "average conductivity: $k \[W/mK\]" :pre