[Feature Request] Selective Dynamics not supported in DPGEN

Open karvs25 opened this issue 10 months ago • 2 comments

Summary

Selective Dynamics option in vasp not working in DPGEN

Detailed Description

Hi All,

I am calculating MLFF for Au substrates. Here, I optimized the Au substrate using VASP by fixing the bottom layers of Au. But when I do DPGEN to generate data, I cannot use the Selective Dynamics from VASP. Will this affect my MLFF? If so, is there any way to fix the layer in DPGEN or DeepMD?

Further Information, Files, and Links

No response

Apr 10 '25 08:04 karvs25

DP-GEN uses LAMMPS for dynamics. Fixing the layer needs to set a customized LAMMPS template.

May 05 '25 16:05 njzjz

[Feature Request] I am using the 'init' function of dpgen to generate some perturbed structures based on my POSCAR. However, my POSCAR requires fixing some bottom-layer atoms, but dpgen displays an error: 'RuntimeError: Unknow poscar style at line 7: Selective dynamics'. How should I resolve this?

May 18 '25 15:05 wangxuan1586