BUG for running JAX-Lammps with model converted from DPA3 #4718
Description
Bug summary
When run LAMMPS simulation with model converted from DPA3:
dp convert-backend frozen_model.pth frozen_model.savedmodel
We found that the first structure had a PRESSURE value of NAN, thus causing the simulation to crash with a large number of nan in the xyz file.
DeePMD-kit Version
v3.1.0a0
Backend and its version
JAX
How did you download the software?
Offline packages
Input Files, Running Commands, Error Log, etc.
units metal
boundary p p p
restart 100000 lmp${p_id}restart
atom_style atomic
atom_modify map yes
neighbor 2.0 bin
neigh_modify every 10 delay 0 check no
#neigh_modify delay 10 every 1
read_data conf.lmp
#read_restart restart${p_id}end
#replicate 2 2 1 bond/periodic
mass 1 1.00794
mass 2 14.0067
mass 3 6.941
mass 4 101.07 ######CHANG
pair_style deepmd ./frozen_model.savedmodel
Steps to Reproduce
dp convert-backend frozen_model.pth frozen_model.savedmodel
lmp -in input.lammps
Further Information, Files, and Links
No response
