[lammps-users] about compute temp command


I am trying to simulate tensile strain for nanowire
using NVT ensemble. I am so confused the compute temp
command. As far as I understand, if I use fix nvt
command, I should use compute fix-ID_temp command. My
question is that If I use these commands, should I
compute temperature firstly in 3D dimension, then 2D
dimension? and how can I determine compute fix-ID_temp
command to use two different dimensions?


Dilek Cakiroglu
Mechanical and Aerospace Engineering
Oklahoma State University

fix nvt creates its own compute temp, so normally
you shouldn't need to worry about creating one
of your own. Ditto for fix temp/rescale with its
various options. If you have a peculiar kind of
temperature you want to compute, then you
may want to look at the various compute temp/???
commands and see if one of them is what you want.
E.g. compute temp/partial to exclude certain directions
of motion.