I would like to compute and write a file with the individual potential energy of each atom in my system.
I really don’t have much experience with LAMMPS. With other codes I have been using, this is usually a common quantity to output, so I was expecting something like dump […] x y z pe but it’s apparently not that simple.
I tried to play with the thermo and compute pe commads, but I all manage to do is compute an average in the log file.
I don’t know if this makes a difference, but I’m using EAM potentials.
So is there a way to write the individual potential energies to a file? (ideally the output trajectory, but any file will do). I would like to avoid computing them myself from the atomic positions and the EAM file, since I wouldn’t know where to start…
I already tried using this command as well by setting compute 1 all pe/atom in my input file, but I don’t see it computed anywhere: the output trajectory file and the log file do not contain this information.
What am I missing? Do I need to pair this command to another to specify a new output file?