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[BUG] use_srtab lead to temperature explosion in the latest version #4054
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tuoping
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[BUG] use_srtab doesn't work in the latest version
[BUG] use_srtab lead to temperature explosion in the latest version
Aug 14, 2024
When performing the NVE simulation, does the total energy keep the constant? |
No. Total energy explodes very fast.
|
This is an NVT simulation. But I think the output is wired. |
When I revisited this issue, I found that the interaction between several pairs of types are zero. |
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Bug summary
When I run MD using the model trained with "use_srtab", the temperature explodes.
DeePMD-kit Version
v2.2.8
Backend and its version
TensorFlow v2.9.0.
How did you download the software?
conda
Input Files, Running Commands, Error Log, etc.
input.json
use_srtab file "zbl-all.txt"
input.lammps file for lammps MD
Steps to Reproduce
Further Information, Files, and Links
No response
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