the MD running is only working when using CPU

[LingjunWu92]

Bug summary

Dear developers,

I found that my lammps running based on trained dp models will only work if I use CPU, while when I use GPU, the NVT temperature control crashes, and I'm quite confused why this happens, could you please give me some suggestions? I have attached all the related documents and hopefully they can be useful. Many thanks.

Best wishes,
Lingjun

DeePMD-kit Version

3.1.1

Backend and its version

PyTorch v2.8.0

How did you download the software?

Offline packages

Input Files, Running Commands, Error Log, etc.

Steps to Reproduce

All input files, including the data file, the pth file and the in file were included as above in the zip files.

Further Information, Files, and Links

No response

[njzjz]

All input files, including the data file, the pth file and the in file were included as above in the zip files.

I don't find the zip files.

[LingjunWu92]

CPU_pth_deleted.zip

GPU_pth_deleted.zip

Sorry! I just found that the pth files were too big to upload, so this time I deleted the pth files and all other related files were packed in the zip files. Or is that possible that I can send the pth files through email? Many many thanks.

Best wishes,
Lingjun