QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Lim changmin on November 18, 2025, 06:52

Title: Issue on running MTP training simulation
Post by: Lim changmin on November 18, 2025, 06:52

Hello, I am trying to train MTP with GeTe doped with C and N.
However, I have encountered an error that I have never seen.
This is the error script below.

node01
Tue Nov 18 10:59:59 KST 2025
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
srun: Job step aborted: Waiting up to 32 seconds for job step to finish.
slurmstepd: error: *** JOB 4041 ON node01 CANCELLED AT 2025-11-18T11:05:56 ***
slurmstepd: error: *** STEP 4041.0 ON node01 CANCELLED AT 2025-11-18T11:05:56 ***

I don't know why the hdf5 no longer exist.
Can anyone help me to solve the error?

Thank you.
I have also attached a py file that I used

Title: Re: Issue on running MTP training simulation
Post by: AsifShah on November 26, 2025, 04:36

Hi,

Just a small suggestion. Instead of going with MTP, I would suggest fine-tuning a MACE mode which is more accurate than MTP. The fine tuning is also very simple. You can go throught his tutorial.

 "https://docs.quantumatk.com/tutorials/mace-training-c-am-TiSi/mace-training-c-am-TiSi.html"

Title: Re: Issue on running MTP training simulation
Post by: Lim changmin on November 26, 2025, 12:03

Thank you for the advice. I'll try it.