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[BUG] Abnormal Box Definition after Conversion from ABACUS stru File to LAMMPS lmp File #739

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YuanFeiyue20 opened this issue Oct 20, 2024 · 0 comments
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Bug summary

I encountered a problem when converting an ABACUS structure file (stru) to a LAMMPS format (lmp) using dpdata. The resulting lmp file contains an invalid box definition, where zlo is greater than zhi. This causes abortion in the model_devi step in DP-Gen, which depends on LAMMPS to execute.
I'm not sure if this is a bug. Thank you for your attention.

dpdata Version

dpdata v0.2.18

Input Files, Running Commands, Error Log, etc.

Input files: STRU, stru_to_lmp.py STRU.txt, stru_to_lmp.txt
Running Command: python3 stru_to_lmp.py
Output file: conf.lmp conf.txt
Error Log(in DP-Gen): init.err init.txt

Problem Details
zlo: -8.5312811800
zhi: 0.0000000000
This configuration is incorrect since zhi should always be greater than zlo.

Steps to Reproduce

  1. Use dpdata stru_to_lmp.txt
    to convert an ABACUS stru file STRU.txt to LAMMPS lmp format.
  2. Inspect the resulting lmp file for box definitions, which here actually refers to the z direction.

Further Information, Files, and Links

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@YuanFeiyue20 YuanFeiyue20 added the bug Something isn't working label Oct 20, 2024
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