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What is the parameter-style generated by write_lammpsdata method?

#920Closedlaowang-os 创建于 2025-08-29
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laowang-oscommented
**I generated the LAMMPSDATA file by write_lammpsdata method, but there is a warning came up.** Here is the WARNINGs. `WARNING: Pair style in data file differs from currently defined pair style (src/read_data.cpp:610)` `WARNING: Bond style in data file differs from currently defined bond style (src/read_data.cpp:630)` `WARNING: Angle style in data file differs from currently defined angle style (src/read_data.cpp:641)` `WARNING: Dihedral style in data file differs from currently defined dihedral style (src/read_data.cpp:652)` **How to set the pair_style, bond_style, angle_style, dihedral_style in the input file of LAMMPS properly?** Here is the script and xml file of generating data files. [example_for_WARINING.ipynb](https://github.com/user-attachments/files/22037313/example_for_WARINING.ipynb) [oplsaa1.0.1.xml](https://github.com/user-attachments/files/22036284/oplsaa1.0.1.xml)
关闭于 2025-08-29 1 条评论