Please direct future correspondence to the LAMMPs mailing list address, given above. There are many possible reasons why the kinetic energy of some atoms might increase suddenly, such as
- Large forces in initial configuration (dump velocity every timestep to observe rapid initial acceleration)
- Too large a timestep (try a smaller timestep)
Here are a couple more comments:
This command is not valid, since CH4 is not a group ID:
You probably meant: group move1 union C H
group move1 union CH4
:
for these fixes, you must also use fix nve
If I used temp/berendsen or rescale then no movement####
Aidan