Author Topic: A issue when Generating A Moment Tensor Potential  (Read 2307 times)

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Offline xylx9497

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A issue when Generating A Moment Tensor Potential
« on: February 24, 2023, 09:45 »
Dear Sir/Madam,           When I tried to generate a MTP, I had finished the STEP 1 & 2 of the tutorials(https://docs.quantumatk.com/tutorials/mtp_hfo2/mtp_hfo2.html). However, when I tried to find an MTP with Lowest Error(Step 3), I used the scrpit "MTP_training.py " which I got from the tutorials. A issue appeared:
Code
Traceback (most recent call last):
  File "/opt/QuantumATK/QuantumATK-U-2022.12/bin/../atkpython/bin/atkpython", line 8, in <module>
    sys.exit(__run_atkpython())
  File "zipdir/ATKExecutables/atkwrappers/__init__.py", line 879, in __run_atkpython
  File "/home/dell/data/IGZO_MTPtraining/MTP_training.py", line 19, in <module>
    active_learning_data=nlread('active_learning_candidates.hdf5',Trajectory)[-1]
IndexError: list index out of range
Could you help me with this? Thanks very much! Attachments are the input, 1.log is the log file, the reference-data.hdf5 is too large, I don't upload it.

Offline Jahanzaib

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Re: A issue when Generating A Moment Tensor Potential
« Reply #1 on: February 24, 2023, 12:51 »
The code is trying to access the last element in the list using the index -1, but the list appears to be empty or have no elements.  This could be caused by a number of reasons, such as the file not existing in the specified path, incorrect file path or filename, or issues with file permissions.

Offline Anders Blom

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Re: A issue when Generating A Moment Tensor Potential
« Reply #2 on: February 28, 2023, 07:27 »
The error is basically indicating that the file "active_learning_candidates.hdf5" does not contain any Trajectory objects. So the first thing to check is, what objects are actually in this file? You can look at it in the GUI, or via a script using
Code: python
from NL.IO.NLSaveUtilities import nlinspect
nlinspect("active_learning_candidates.hdf5")

Offline xylx9497

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Re: A issue when Generating A Moment Tensor Potential
« Reply #3 on: February 28, 2023, 07:43 »
The error is basically indicating that the file "active_learning_candidates.hdf5" does not contain any Trajectory objects. So the first thing to check is, what objects are actually in this file? You can look at it in the GUI, or via a script using
Code: python
from NL.IO.NLSaveUtilities import nlinspect
nlinspect("active_learning_candidates.hdf5")
Thank you for replying. I've solved the issue. It is because the type the "active_learning_candidates.hdf5" has changed in version U-2022.12. It is now belong to "ConfigurationDataContainer" but not "Trajectory"。

Offline Anders Blom

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Re: A issue when Generating A Moment Tensor Potential
« Reply #4 on: February 28, 2023, 20:21 »
Excellent! We should update the tutorial. Good luck with the MTP fitting, I hope it will be smooth, fast and successful!

Are you trying IGZO as a test? Note that the U-version comes with a ready fitted IGZO potential...!

Offline xylx9497

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Re: A issue when Generating A Moment Tensor Potential
« Reply #5 on: March 1, 2023, 06:17 »
Excellent! We should update the tutorial. Good luck with the MTP fitting, I hope it will be smooth, fast and successful!

Are you trying IGZO as a test? Note that the U-version comes with a ready fitted IGZO potential...!

Thanks a lot. I don't find it. OK, I'll check it with my MTP.