[lammps-users] is ttm applicable in the "tensile" example?

Hi, there
is the ttm function applicable in the “tensile” case?
we know that we need to specify number of nodes in the “fix ttm” command, are these nodes still able to monitor the temperatures(atomic and electronic) of the corresponded atoms or electrons, even in a geometry changing case (such as tensile)?

That's a question for Paul. My guess is you
will be OK if you stretch a small amount. But for
large deformations, you would want to loop
over short simulations and delete and reset the
fix ttm command so it creates a grid appropriate
to a new box size.


Fix ttm has not been tested on a deforming box, but it should work OK. In principle, the nodes, atoms, and electrons adjust to the deforming box. But you should run tests to make sure it works as you expect. Even so, there's no guarantee it will be a good model of the real system.