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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10776 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2013-09-12 23:53:49 +00:00
parent 4fe160c56e
commit f6096c899a
1 changed files with 2 additions and 2 deletions
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examples/KAPPA/README
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@ -16,7 +16,7 @@ These are the 4 methods for computing thermal conductivity. The first
in.langevin = thermostat 2 regions at different temperatures via fix langevin
in.heat = add/subtract energy to 2 regions via fix heat
in.mp = uses fix thermal/conductivity and the Muller-Plathe method
in.mp = use fix thermal/conductivity and the Muller-Plathe method
in.heatflux = use compute heat/flux and the Green-Kubo method
The NEMD systems have 8000 atoms with a box length 2x larger in z, the
@ -46,7 +46,7 @@ energy flux, and dTemp/dZ = temperature gradient.
dQ = 8000 * 0.5*(0.905+0.947) / 100 / 18.82^2 / 2
8000 atoms
0.5*(0.905+0.947) = from log file =
ave of total per-atom in/out energy for 2 regions
ave of total in/out energy for 2 regions normalized by # of atoms
100 = 20,000 steps at 0.005 tau timestep = run time in tau
xy box area = 18.82^2
divide by 2 since energy flux goes in 2 directions due to periodic z