我按照这个设置，也遇到了一个相似的问题。
Traceback (most recent call last):
  File "/work/home/**/users/maoxin/vasp/1.py", line 19, in <module>
    print(atoms.get_potential_energy())
  File "/work/home/**/anaconda3/envs/workflow/lib/python3.9/site-packages/ase/atoms.py", line 770, in get_potential_energy
    energy = self._calc.get_potential_energy(self)
  File "/work/home/**/anaconda3/envs/workflow/lib/python3.9/site-packages/ase/calculators/abc.py", line 24, in get_potential_energy
    return self.get_property(name, atoms)
  File "/work/home/**/anaconda3/envs/workflow/lib/python3.9/site-packages/ase/calculators/calculator.py", line 538, in get_property
    self.calculate(atoms, [name], system_changes)
  File "/work/home/**/anaconda3/envs/workflow/lib/python3.9/site-packages/ase/calculators/vasp/vasp.py", line 340, in calculate
    raise calculator.CalculationFailed(
ase.calculators.calculator.CalculationFailed: vasp in /work/home/**/users/**/vasp returned an error: 1 stderr srun: error: Unable to allocate resources: No partition specified or system default partition