deepmodeling / deepmodeling/deepks-kit
RuntimeError: No system available during deepks model training.
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Description
While running the deepks model, I encountered the following error during the iteration process:
err.iter:
#data_train/group.00 no system.raw, infer meta from data
#data_train/group.00 reset batch size to 0
#ignore empty dataset: data_train/group.00
Traceback (most recent call last):
File "", line 198, in _run_module_as_main
File "", line 88, in _run_code
File "/home/ljcgroup/.conda/envs/deepks/lib/python3.11/site-packages/deepks/model/train.py", line 303, in
cli()
File "/home/ljcgroup/.conda/envs/deepks/lib/python3.11/site-packages/deepks/main.py", line 71, in train_cli
main(**argdict)
File "/home/ljcgroup/.conda/envs/deepks/lib/python3.11/site-packages/deepks/model/train.py", line 270, in main
g_reader = GroupReader(train_paths, **data_args)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/ljcgroup/.conda/envs/deepks/lib/python3.11/site-packages/deepks/model/reader.py", line 207, in __init__
raise RuntimeError("No system is available")
RuntimeError: No system is available
Upon inspecting the iter.00/00.scf/log.data file, I noticed that none of the systems converged, leading to a lack of information for training. The content of log.data is as follows:
Training:
Convergence:
0 / 200 = 0.00000
Energy:
ME: 4.768164229534069
MAE: 8.715617244519633
MARE: 7.972705559173027
Force:
MAE: 1.0896364501030267
Testing:
Convergence:
0 / 200 = 0.00000
Energy:
ME: 4.768164229534069
MAE: 8.715617244519633
MARE: 7.972705559173027
Force:
MAE: 1.0896364501030267
I have verified that the system configurations are reasonable. Currently, another user also encountered the same problem. Any guidance on resolving this issue would be appreciated.
Environment Information: The water_single example is functioning correctly.
Thank you for your assistance!
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