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LAMMPS fix dplr issue #3679

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cesaremalosso opened this issue Apr 17, 2024 · 0 comments
Open

LAMMPS fix dplr issue #3679

cesaremalosso opened this issue Apr 17, 2024 · 0 comments
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bug reproduced This bug has been reproduced by developers

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@cesaremalosso
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Summary

ERROR: find a bonded pair that is not on the same processor, something should not happen (../fix_dplr.cpp:345) when restart from a previous simulation run.

DeePMD-kit Version

2.2.3

Backend and its version

2.13.0

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

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Details

Hi,

I'm encountering the following error:
ERROR: find a bonded pair that is not on the same processor, something should not happen (../fix_dplr.cpp:345)

when I try to restart a LAMMPS run from the previous ended one. I'm using a DPLR model and I'm running it just with 1 MPI process (mpirun -np 1) for the LAMMPS lmp_mpi. I attach the input file for LAMMPS as well as the two restart file from the previous run

files.zip

@njzjz njzjz added bug reproduced This bug has been reproduced by developers and removed wontfix labels Apr 17, 2024
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