An issue regarding the use of LAMMPS with the deep potential trained using MACE

Dear Dr. Zeng,

I am sorry to bother you for an issue regarding the use of LAMMPS (internally installed within DeePMD-kit 3.0.0) with the deep potential trained using MACE implemented in DeePMD-kit 3.0.0.

Following the detailed guidance provided by Bohrium and the WeChat post by DeepModeling, I added the following command in my job submission script for LAMMPS:

export DP_PLUGIN_PATH=/gpfs/software/deepmd-kit-3.0.0-cuda12.6_gpu/lib/python3.12/site-packages/deepmd_gnn/lib/libdeepmd_gnn.so

The file libdeepmd_gnn.so does exist in the dictionary /gpfs/software/deepmd-kit-3.0.0-cuda12.6_gpu/lib/python3.12/site-packages/deepmd_gnn/lib/. Additionally, I successfully trained a deep potential using MACE in DeePMD-kit 3.0.0, indicating that there should not be any issues with the DeePMD-kit itself.

However, an error occurs, stating that the libdeepmd_gnn.so file cannot be found:

ERROR on proc 28: DeePMD-kit C API Error: DeePMD-kit Error: DeePMD-kit PyTorch backend error: DeePMD-kit Error: /gpfs/software/deepmd-kit-3.0.0-cuda12.6_gpu/lib/python3.12/site-packages/deepmd_gnn/lib/libdeepmd_gnn.so is not found! You can add the library directory to LD_LIBRARY_PATH (/home/conda/feedstock_root/build_artifacts/deepmd-kit_1732355244818/work/source/lmp/pair_deepmd.cpp:539)

I requested someone else to submit the job on another cluster, but they encountered the same error. My job submission script for LAMMPS is attached for reference. Could you kindly provide any expert suggestions to resolve this issue?

Thank you for your time, and I am looking forward to your reply.

Sincerely,
Xu

[myjob.sh.txt](https://github.com/user-attachments/files/18080850/myjob.sh.txt)