Same training script and model that works in deepmd-kit 3.1.2 fails for 3.1.3

[qchempku2017]

Hi DP team,
I was trying to use deepmd-kit 3.1.3 on paratera(并行科技)'s HPC service. My task was to finetune the DPA-3.1-3M.pt model (downloaded from ais-square) with the attached input.json script. The same setup worked fine for deepmd-kit 3.1.2 on our group's local HPC, but failed with deepmd-kit 3.1.3 on paratera, with the following error:

Traceback (most recent call last):
File "/data/home/scxj663/run/deepmd-kit/lib/python3.12/configparser.py", line 824, in items
d.update(self._sections[section])
~~~~~~~~~~~~~~^^^^^^^^^
KeyError: 'CONFIG'

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/data/home/scxj663/run/deepmd-kit/bin/dp", line 8, in
sys.exit(main())
^^^^^^
File "/data/home/scxj663/run/deepmd-kit/lib/python3.12/site-packages/deepmd/main.py", line 1045, in main
deepmd_main = BACKENDSargs.backend.entry_point_hook
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/data/home/scxj663/run/deepmd-kit/lib/python3.12/site-packages/deepmd/backend/pytorch.py", line 66, in entry_point_hook
from deepmd.pt.entrypoints.main import main as deepmd_main
File "/data/home/scxj663/run/deepmd-kit/lib/python3.12/site-packages/deepmd/pt/init.py", line 4, in
from deepmd.pt.cxx_op import (
File "/data/home/scxj663/run/deepmd-kit/lib/python3.12/site-packages/deepmd/pt/cxx_op.py", line 16, in
from deepmd.env import (
File "/data/home/scxj663/run/deepmd-kit/lib/python3.12/site-packages/deepmd/env.py", line 171, in
GLOBAL_CONFIG = _get_package_constants()
^^^^^^^^^^^^^^^^^^^^^^^^
File "/data/home/scxj663/run/deepmd-kit/lib/python3.12/site-packages/deepmd/env.py", line 168, in _get_package_constants
return dict(config.items("CONFIG"))
^^^^^^^^^^^^^^^^^^^^^^
File "/data/home/scxj663/run/deepmd-kit/lib/python3.12/configparser.py", line 827, in items
raise NoSectionError(section)
configparser.NoSectionError: No section: 'CONFIG'

Do you have any idea what's going on? Thank you!

[qchempku2017]

BTW I'm currently trying deepmd-3.1.2 on paratera. I'll give feedback later.

[qchempku2017]

BTW I'm currently trying deepmd-3.1.2 on paratera. I'll give feedback later.

3.1.2 seemd to work on paratera

[qchempku2017]

@dosu Do you have any idea on this issue?

[dosubot[bot]]

The "No section: 'CONFIG'" error indicates that the run_config.ini file is missing or corrupted in your deepmd-kit 3.1.3 installation. This file is generated during the CMake build process and should be located at deepmd/lib/run_config.ini.

There were no functional code changes between 3.1.2 and 3.1.3 that would cause this—PR #4420 only reordered exports alphabetically. So this is likely an installation issue specific to how 3.1.3 was installed on Paratera.

To diagnose, check if the file exists:

python -c "import deepmd; import os; print(os.path.join(deepmd.__path__[0], 'lib/run_config.ini')); print(os.path.exists(os.path.join(deepmd.__path__[0], 'lib/run_config.ini')))"

Recommended fixes:

1. Use conda instead of pip (more reliable for HPC with CUDA):

   conda create -p /path/to/env python=3.10 deepmd-kit=3.1.3 -c conda-forge

2. Or use the official shell installer from the releases page for your CUDA version

3. Or stick with 3.1.2 if it works for your use case

How did you install deepmd-kit 3.1.3 on Paratera (pip, conda, shell installer)?

To reply, just mention @dosu.

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