I am trying to determine the energy of H3O+ in ASE using NWChem as a calculator. My code is:
from ase import Atoms
from ase.calculators.nwchem import NWChem
structcalc = NWChem(label="calc/nwchem", maxiter=2000, charge = +1)
a = Atoms("OH3",[(0,0,0),(-0.96,0,0),(0.9294,0.240,0),(-0.9294,0.240,0)])
a.set_calculator(structcalc)
a.get_potential_energy()
print(a.get_potential_energy())
However when I run this code, I get the following error returned to me in SLURM
module: loading 'nwchem/6.8-openmpi'
Last System Error Message from Task 0:: Inappropriate ioctl for device
Traceback (most recent call last):
File "hplus.py", line 23, in <module>
a.get_potential_energy()
File "/users/guest486/.local/lib/python2.7/site-packages/ase/atoms.py", line 664, in get_potential_energy
energy = self._calc.get_potential_energy(self)
File "/users/guest486/.local/lib/python2.7/site-packages/ase/calculators/calculator.py", line 505, in get_potential_energy
energy = self.get_property('energy', atoms)
File "/users/guest486/.local/lib/python2.7/site-packages/ase/calculators/calculator.py", line 552, in get_property
self.calculate(atoms, [name], system_changes)
File "/users/guest486/.local/lib/python2.7/site-packages/ase/calculators/calculator.py", line 716, in calculate
errorcode))
ase.calculators.calculator.CalculationFailed: nwchem in calc returned an error: 143
What does the Inappropriate ioctl for device error mean?
Additionally I have already tried running several other jobs and many of them return a similar error.
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