Plumed Issue in QATK 2024.09

[ZalmanChu]

Hi, I try to run the "Metadynamics Simulation of Cu Vacancy Diffusion on Cu(111) - Using PLUMED" using QATK 2024.09, It always gives the error message:

Traceback (most recent call last):
  File "/home/ubuntu/synopsys/quantumatk/W-2024.09/bin/../atkpython/bin/atkpython", line 8, in <module>
    sys.exit(__run_atkpython())
             ^^^^^^^^^^^^^^^^^
  File "zipdir/ATKExecutables/atkwrappers/__init__.py", line 803, in __run_atkpython
  File "device.py", line 208, in <module>
    nlsave('Copper_111_results.hdf5', hook_functions)
  File "zipdir/NL/IO/NLSaveUtilities.py", line 314, in nlsave
  File "zipdir/NL/IO/HDF5.py", line 964, in writeHDF5Group
  File "zipdir/NL/IO/HDF5.py", line 821, in writeHDF5GroupFromSerializable
  File "zipdir/NL/IO/Serializable.py", line 283, in _getVersionedData
  File "zipdir/NL/Dynamics/MolecularDynamics/HookFunctions.py", line 79, in __versionedData
  File "zipdir/NL/Dynamics/MolecularDynamics/HookFunctions.py", line 523, in _functions
TypeError: cannot pickle 'SwigPyObject' object
Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0

How can I fix this issue? Thank you for the help!

[Julian Schneider]

Hi,

this looks like it could be a small bug, we will look into it.

To fix it you can remove the following line from the script:
nlsave('Copper_111_results.hdf5', hook_functions)

Then it should work again.

Best regards,
Julian