[lammps-users] Silicon nanowires

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1

Steve,

                I am trying to do some simulations on silicon nanowires where i fix one end and apply force on the other end. But I am observing very high temperature increase in the system(almost 300K increase) when i switch to NVE ensemble . Please let me know if there is anything wrong with the program.

Thanks
Ajit

2

I don't know. I don't have time to study other people's input scripts.
If you are pulling on a nanowire you are adding energy and the
temperature will increase. If you think LAMMPS is doing
something wrong, then I can think about it.

Steve

3

Steve,

               I am actually not adding any force here. Just fixed one end, ran NVT and switched to NVE . I see a huge temperature increase for some reason which i can't think of

Thanks
Ajit

4

Running NVE vs NVT is different. In NVT you are adding or subtracting
energy. So its no surprise that when you don't do this the
system may equliibrate to a different temperature, e.g. by re-partitioning
the potential energy to kinetic.

Steve