[CP2K-user] Problems using cp2k interfaced with ase

[Lucas Bandeira]

Dear CP2K users,

I am using cp2k interfaced with ase for calculating water adsorption on
surfaces. The last time I have tried, I obtained the following error
message:





















*Traceback (most recent call last):  File "Au_water.py", line 120, in
<module>    opt.run(fmax=0.05)  File
"/usr/lib/python3/dist-packages/ase/optimize/optimize.py", line 170, in
run    self.set_force_consistent()  File
"/usr/lib/python3/dist-packages/ase/optimize/optimize.py", line 223, in
set_force_consistent
self.atoms.get_potential_energy(force_consistent=True)  File
"/usr/lib/python3/dist-packages/ase/atoms.py", line 682, in
get_potential_energy    self, force_consistent=force_consistent)  File
"/usr/lib/python3/dist-packages/ase/calculators/calculator.py", line 441,
in get_potential_energy    energy = self.get_property('energy', atoms)
File "/usr/lib/python3/dist-packages/ase/calculators/calculator.py", line
486, in get_property    self.calculate(atoms, [name], system_changes)  File
"/usr/lib/python3/dist-packages/ase/calculators/cp2k.py", line 233, in
calculate    self._create_force_env()  File
"/usr/lib/python3/dist-packages/ase/calculators/cp2k.py", line 303, in
_create_force_env    self._force_env_id =
int(self._shell.recv())ValueError: invalid literal for int() with base 10:
'--------------------------------------------------------------------------'/usr/lib/python3/dist-packages/ase/calculators/cp2k.py:472:
RuntimeWarning: CP2K-shell not ready, sending SIGTERM.  warn("CP2K-shell
not ready, sending SIGTERM.", RuntimeWarning)*

Honestly, I have no idea what is wrong. Could somebody help me to solve
this problem? Attached to this email are the  .py file used for ase, the
generated cp2k input file and the error message. I am using cp2k version
6.1.

Yours faithfully,

Lucas Bandeira
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