ZBL CNtable.txt could not be found

[MingjieWen]

Summary

I recently encountered a problem when using DeepMD-kit. When I tried to add the ZBL item in run_param.json, I encountered the problem that CNtable.txt could not be found. I made sure that this file existed in the corresponding location. I would like to ask how to solve this problem and whether I need to modify other places(such as mechine.json)?

DeePMD-kit Version

v2.1.5

Backend and its version

python3.10

Python Version, CUDA Version, GCC Version, LAMMPS Version, etc

No response

Details

[njzjz]

Could you provide an example for reproducing?

[MingjieWen]

Hello, jinzhe. I added zbl potential in the DPGEN process. The DPGEN file is too large. Is there any additional solution? I can manually submit the calculation file of the model training stage. I have built the input, but I don’t know how to submit this type of task. The sub and sub.run files are as follows 001.zip

[njzjz]

There are 4 types so the tabulate file should contain $\binom{2}{4} + 4 =10$ columns.

I added zbl potential in the DPGEN process.

Do you face this problem only with DP-GEN or also without DP-GEN?

[MingjieWen]

Yes, only with DP-GEN, there should be 4 folders. I am trying to submit each file separately and use manual method in train 01 stage, I wonder if it is feasible

[njzjz]

Yes, only with DP-GEN

I transfer this issue to DP-GEN. Could you provide more information about DP-GEN?

[MingjieWen]

I added zbl potential in the DPGEN process. The DPGEN file is too large. Is there any additional solution? I can manually submit the calculation file of the model training stage. I have built the input, but I don’t know how to submit this type of task. The sub and sub.run files are as follows

001.zip

[njzjz]

Which version of DP-GEN was used?