Question about DP-GEN data collection

[Previsously]

Hi,

I’ve come across an issue related to data collection. After successfully running dpgen init, it seems that the collected data does not include the final perturbation step.

For example, if I apply 10 perturbations to scale-1.0, there will be 11 subfolders under the scale-1.0 directory: 00000 to 00010. The 00000 folder corresponds to a short MD simulation of the initial structure, and 00001 to 00010 correspond to the perturbed structures. However, I noticed that the energy.raw file in the deepmd folder only contains data from 00000 to 00009, and is missing the data for 00010. Even in the official CH₄ example provided by the developers, the energy.raw file only includes data from 000000 to 000029, but not 000030.

Has anyone else encountered this issue? Or has it already been fixed?
Thank you!