I am using LAMMPS and want to write a dump command that outputs atomic positions, forces, and total energy in a format that ASE (Atomic Simulation Environment) can read and attach a SinglePointCalculator
similar to reading VASP's OUTCAR.
An issue on ASE'GitLab had the below dump command:
dump 1 all custom 200 dump_custom.melt element x y zdump_modify 1 sort iddump_modify 1 element H O
which I was able to read as:
In [1]: import ase.ioIn [2]: at = ase.io.read("dump_custom.melt", ":", format="lammps-data")
However, the forces/energy on each atom are still missing. What is the correct dump command to achieve this? Do I need to define any additional compute commands in LAMMPS for energy and forces to be included properly?
Any insights or working examples would be greatly appreciated!