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

[laavakyan]

Partly confirming this.

ASE 3.22 working Ok,

ASE 3.23 produces error. My error differs:
   File 
"<...>/lib/python3.11/site-packages/ase/calculators/calculator.py", line 
437, in read
     with open(filename) as fd:
          ^^^^^^^^^^^^^^
TypeError: expected str, bytes or os.PathLike object, not dict

Regards,
Leon


On 7/16/24 13:00, ase-users-request at listserv.fysik.dtu.dk wrote:
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>     1. LAMMPS RuntimeError: Failed to retrieve any
>        thermo_style-output (Punit Kumar)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 15 Jul 2024 16:54:27 +0530
> From: Punit Kumar<ip.punit.2016 at gmail.com>
> To: ase-users<ase-users at listserv.fysik.dtu.dk>
> Subject: [ase-users] LAMMPS RuntimeError: Failed to retrieve any
> 	thermo_style-output
> Message-ID:
> 	<CAEE-XgStyX+tci01BF+fqKuGPLgXVwr3BHQM=6vXw58nnz7FUw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> 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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