When using DPA-2 model in 2024Q1 branch trained with virial switched on, the lammps results will give thermal conductivity around zero.
The training is in multitask-finetune mode, but I think it's the same doing single-task from scratch. Training data(example)/input and input for lammps are in attached files:
tc-test.zip
The thermal conductivity calculation script:
cal.zip
Bug summary
When using DPA-2 model in 2024Q1 branch trained with virial switched on, the lammps results will give thermal conductivity around zero.
The training is in multitask-finetune mode, but I think it's the same doing single-task from scratch. Training data(example)/input and input for lammps are in attached files: tc-test.zip
The thermal conductivity calculation script: cal.zip
The thermal conductivity results is:
DeePMD-kit Version
2024Q1
Backend and its version
PyTorch v2.1.2
How did you download the software?
Built from source
Input Files, Running Commands, Error Log, etc.
See above.
Steps to Reproduce
See above.
Further Information, Files, and Links
No response