[lammps-users] Delete high energy atoms instantly

Dear,

Thanks for your answer!

In my simulation, atom displacements occur by knock-on collisions of highly energetic electrons in the specimen. If the transferred energy is higher than the threshold, the nuclei of the atoms would be sublimated and knocked out or vanish.

I read lammps manual and could’t find any fix commands to check kinetic energy information of each atom. But I found “compute ke/atom” to define a computation that calculates the per−atom translational kinetic energy for each atom. I looped all atoms evey 1000 steps as below:

Hello,

This is what as I was suggesting “in spirit”,
but the syntax needs to be corrected in more than one place,
which is well described in the corresponding doc pages…
Few egs. Referencing a variable requires ${} when it is greater than a single character in length;
group of type id adds the atom to a group if it already exists,
in your case you need to initialize the del group;
reference to the compute value is not correct, you also probably need to first save the value in a variable…

BUT
as Steve says, a better way to do it would be to write a fix,
…this is a round about way to do it, based on the capabilities available in the present version.

Best,
Mario

Don't try to loop over all your atoms in
an input script. Just write a fix to compute
the KE of an atom (or whatever condition),
then delete it if needed.

Steve

2010/1/23 Mario Pinto <[email protected]>: