[EXTERNAL] Lammps Help

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####


Hi Leton,

Additional comments:

  1. You might want to use reax/c, instead of reax. It produces same results, but much faster.

  2. 0.25 fs is too large for reax. Try 0.1 fs.

  3. From the “fix nvt” doc page, "