[ase-users] LAMMPS RuntimeError: Failed to retrieve any thermo_style-output

[Punit Kumar]

Hello ASE-users,

I'm trying to run a LAMMPS example given on the ASE website (
https://wiki.fysik.dtu.dk/ase/ase/calculators/lammpsrun.html) but I
encountered a runtime error.  The full traceback of the error is as follows:

 File "D:\punit\HEA\HEA_formation\codes\md_2.py", line 19, in <module>
    print("Energy ", NiH.get_potential_energy())
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^
  File
"C:\Users\HP\AppData\Local\Programs\Python\Python311\Lib\site-packages\ase\atoms.py",
line 755, in get_potential_energy
    energy = self._calc.get_potential_energy(self)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File
"C:\Users\HP\AppData\Local\Programs\Python\Python311\Lib\site-packages\ase\calculators\abc.py",
line 24, in get_potential_energy
    return self.get_property(name, atoms)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File
"C:\Users\HP\AppData\Local\Programs\Python\Python311\Lib\site-packages\ase\calculators\calculator.py",
line 538, in get_property
    self.calculate(atoms, [name], system_changes)
  File
"C:\Users\HP\AppData\Local\Programs\Python\Python311\Lib\site-packages\ase\calculators\lammpsrun.py",
line 250, in calculate
    self.run()
  File
"C:\Users\HP\AppData\Local\Programs\Python\Python311\Lib\site-packages\ase\calculators\lammpsrun.py",
line 419, in run
    raise RuntimeError("Failed to retrieve any thermo_style-output")
RuntimeError: Failed to retrieve any thermo_style-output.

Has anyone encountered a similar error when running LAMMPS using ASE? If
so, how did you resolve the issue? This is my first time using the LAMMPS
code, so any help would be greatly appreciated. I am using ASE version
3.23.0.

Thanks and regards
Punit
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