[BUG] Cannot run DPLR parallelly with MPI

[Yi-FanLi]

Bug summary

DeePMD + dplr simulation could run serially with lmp -in in.lammps, but cannot run parallelly with mpirun -np 2 lmp -in in.lammps. Both nve and npt cannot run with mpi.

DeePMD-kit Version

v2.0.4.dev112+gbdd339e

TensorFlow Version

2.7.0

How did you download the software?

Built from source

Input Files, Running Commands, Error Log, etc.

dplr_error.zip

The running commands:
lmp -in in.nve and lmp -in in.npt can run normally.

mpirun -np 2 lmp -in in.nve will produce the following error:
ERROR on proc 0: Out of range atoms - cannot compute PPPM (src/KSPACE/pppm.cpp:1887)
Last command: run 100

and mpirun -np 2 lmp -in in.npt will produce the following error:
ERROR: Non-numeric pressure - simulation unstable (src/fix_nh.cpp:1059)
Last command: run 100

Steps to Reproduce

Uncompress the zip tarball and run the task with the commands in the last session. Then the errors should be reproduced.

Further Information, Files, and Links

No response