QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: Lim changmin on November 8, 2023, 02:51
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Hello, my name is changmin Lim and I am currently using Quantum-atk 2022.12-U version
Recently when I was calculating device I ran into unknown error.
Traceback (most recent call last):
File "zipdir/NL/GUI/Tools/Data/DataCatalogWidget.py", line 793, in _onDoubleClicked
File "zipdir/NL/GUI/Tools/Data/DataCatalogWidget.py", line 896, in open
File "zipdir/NL/GUI/Tools/Data/DataCatalogWidget.py", line 896, in <listcomp>
File "zipdir/NL/GUI/Tools/Data/ToolAnalysisPlugins.py", line 214, in createWidget
File "zipdir/NL/GUI/Tools/Tool.py", line 960, in dropEvent
File "zipdir/NL/GUI/DnD/DropExtractor.py", line 618, in extract
File "zipdir/NL/GUI/DnD/DropExtractor.py", line 248, in mimeDataTextsFromInstances
File "zipdir/NL/IO/NLPrint.py", line 70, in nlprint
File "zipdir/NL/Study/Study.py", line 939, in nlprint
File "zipdir/NL/Study/OptimizeDeviceConfiguration.py", line 514, in _nlprint
File "zipdir/NL/Study/OptimizeDeviceConfiguration.py", line 463, in result
File "zipdir/NL/Study/Study.py", line 620, in _results
File "zipdir/NL/Study/Study.py", line 587, in _tasks
File "zipdir/NL/Study/Study.py", line 510, in _workflow
NL.ComputerScienceUtilities.Exceptions.NLValueError: The study object workflow not available on a lightweight instance. To access the workflow read the study object as a heavyweight instance.
I tried to search heavyweight and lightweight on qna, but nothing was found.
also, I tried to find txt files that showed on error, but I could not find the error line as well.
Can anyone help me with this error?
Thank you
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You will need to explain more in detail what you do before the error appears. It seems to be related to the GUI, not running the calculation?
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I was studying on tutorial of NiSi2/Si interface.
While doing that, I tried to optimize NiSi2/Si using device optimization tools in Script generator. The device range was 100 Angstrom total(64 for Si and 36 for NiSi2) and I set device optimization range to 40 Angstrom
It went well on 2020 version.
But when I ran the calculation in 2022-U version, the calculation suddenly stopped and showed the error that I posted above.
However when I ran other tutorials that used only bulk configurations, it worked well.
So I am suspecting that the calculation error occurred only at device configuration calculation.
But I am not sure what exactly caused that error on the last sentence(heavy weight and light weight instance)
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Thanks, we will investigate! Unfortunately a lot of our tutorials were written for older versions and we have not had time to update them. If you have a chance to try the V-2023.09 version it will be even more helpful, because if the error is isolated to the U-version but it works in V, then there is no point in fixing it since we cannot release updates to U anymore.
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Thank you for your reply. And also when I ran nisi2 calculation without optimization, it worked.
So I am now suspecting that the optimization is the only problem that I got.
Can you please help with device optimization error?
Thank you
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I am posting py file just in case of optimization
# %% OptimizeDeviceConfiguration
optimize_geometry_parameters = OptimizeGeometryParameters(
max_forces=0.02*eV/Angstrom,
max_stress=0.1*GPa,
max_steps=200,
max_step_length=0.2*Angstrom,
constraints=[],
optimize_cell=False,
optimizer_method=LBFGS(),
target_stress=None,
pre_step_hook=None,
post_step_hook=None,
constrain_bravais_lattice=True,
trajectory_interval=1,
restart_strategy=RestartFromTrajectory(),
enable_optimization_stop_file=True
)
optimize_device_configuration = OptimizeDeviceConfiguration(
device_configuration=device_interface_silicon_alpha_100_nisi2_100,
filename='Device_Interface_Silicon_alpha_100_NiSi2_100_results.hdf5',
object_id='opt_device_conf',
calculator=None,
optimization_region_length=40.0*Angstrom,
optimization_region_center=None,
passivate_electrode_surfaces=(True, True),
optimize_geometry_parameters=optimize_geometry_parameters,
log_filename_prefix='optimizedeviceconfiguration',
perform_device_optimization=False
)
optimize_device_configuration.update()
optimized_device_configuration = optimize_device_configuration.result()
nlsave('Device_Interface_Silicon_alpha_100_NiSi2_100_results.hdf5', optimized_device_configuration, object_id='opt_device_conf_1')
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Also, I have updated to 2023 -V verison and when I ran optimization, an error appeared like below[/b]
Traceback (most recent call last):
File "/home/edrl_04/QuantumATK/QuantumATK-U-2022.12-SP1/bin/../atkpython/bin/atkpython", line 8, in <module>
sys.exit(__run_atkpython())
File "zipdir/ATKExecutables/atkwrappers/__init__.py", line 879, in __run_atkpython
File "Device_Interface_2023_NiSi2_100.py", line 542, in <module>
optimize_geometry_parameters = OptimizeGeometryParameters(
TypeError: __init__() got an unexpected keyword argument 'trajectory_object_id'
My python file was shown below
nlsave('Device_Interface_2023_NiSi2_100.hdf5', device_interface_silicon_alpha_100_nisi2_100)
# %% OptimizeDeviceConfiguration
restart_strategy = RestartFromTrajectory(
trajectory_filename=None,
object_id=None
)
optimize_geometry_parameters = OptimizeGeometryParameters(
max_forces=0.02*eV/Angstrom,
max_stress=0.1*GPa,
max_steps=200,
max_step_length=0.2*Angstrom,
constraints=[],
trajectory_filename=None,
trajectory_object_id=None
optimize_cell=False,
optimizer_method=LBFGS(),
target_stress=None,
pre_step_hook=None,
post_step_hook=None,
constrain_bravais_lattice=True,
trajectory_interval=1,
restart_strategy=restart_strategy,
enable_optimization_stop_file=True,
write_raw_stress=None,
write_raw_forces=None
)
optimize_device_configuration = OptimizeDeviceConfiguration(
device_configuration=device_interface_silicon_alpha_100_nisi2_100,
filename='Device_Interface_2023_NiSi2_100.hdf5',
object_id='opt_device_conf',
calculator=None,
optimization_region_length=10.0*Angstrom,
optimization_region_center=None,
passivate_electrode_surfaces=(True, True),
optimize_geometry_parameters=optimize_geometry_parameters,
log_filename_prefix='optimizedeviceconfiguration',
perform_device_optimization=False
)
optimize_device_configuration.update()
optimized_device_configuration = optimize_device_configuration.result()
nlsave('Device_Interface_2023_NiSi2_100.hdf5', optimized_device_configuration, object_id='opt_device_conf_1')
This error didn't occured in 2020 version so I am wondering what would have caused that error.
Thank you
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Also when I clicked the Device optimization icon, at 2023-V version, the same error that I asked at the first question appeared again.
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It appears to be a bug. It will be fixed in the December release V-2023.12.