I would be grateful if someone can give me some advise on how I can calculate temperature profile of a simulation using the compute commands and the fix ave/spatial. In the following link
http://lammps.sandia.gov/doc/fix_thermal_conductivity.html
that describes the thermal conductivity fix there are the following commands:<br>compute ke all ke/atom<br>variable temp atom c_ke/1.5<br>fix 3 all ave/spatial 10 100 1000 z lower 0.05 v_temp &<br> file tmp.profile units reduced <br><br>As it is it doesn't seam to work the compute command should <br>probably be <br><br>compute ke all ke<br><br>I divided the outcomes with the number of particles in each layer<br>but<br> still I cannot obtain the exact temperature values.<br><br>Thank you very much in advance.<br><br>Nick<br><br><br>
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There was a typo on the doc page (the brackets disappeared
when converted to HTML) - if you substitute this command
variable temp atom c_ke[]/1.5
then those 3 lines work when added to bench/in.lj, if you
also change the time spacing on fix ave/spatial for a 100 step
run.
Steve
2008/7/29 Nikolas <[email protected]...>: