Unrealistic energy outputs for H in Zr

Morning,

I’ve been trying to run a simulation of H into Zr. I give it an energy (5keV) and run a collision cascade but the energy calcluated using the ke compute does not match the original energy that I gave it.
I then tried to just put the H into an empty box to make sure it wasn’t any other parts of my code that was interfering with the compute but I get unrealistic energy outputs for the entire system and I;m given an arbitrary energy of 470454.63 each time and with a very high temperature for the system but no temperature calculated for the single H itself.

I’ve attached the output log file. Please could someone advise why I’m getting these results?

Thanks in advance

log.lammps (15.7 KB)

I’ve been trying to run a simulation of H into Zr. I give it an energy (5keV) and run a collision cascade but >the energy calcluated using the ke compute does not match the original energy that I gave it.

What does that mean precisely?

You assign a velocity to an atom. You can check it has the velocity

you gave it by doing a dump on step 0. You can also check the

energy of the system or the ke/atom using the compute of the same

name. What does not match?

Steve