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本帖最后由 lindlar 于 2024-10-20 19:59 编辑
出现这个问题是什么情况？运行./reax_tools -s lammps reaction.species.out出错，但是运行./reax_tools -f reaction.lammpstrj，又可生成reaction.csv文件
Usage:
-f .xyz/.lammpstrj file -> [TRAJ MODE] determine molecules by van der Waals radius
-s lammps reaxff/species file (spieces.out) -> [SPECIES MODE] determine species by file input
[TRAJ MODE SETTINGS]
-r raidus scaling factor (default 1.2)
-t type names, split in comma, e.g. C,H,O,N,S,F
[SPECIES MODE SETTINGS]
-me merge molecules into groups by element number (default C), i.e. mols have 1~4 Carbons -> group_C1-C4
-mr merge range for the process above, split in comma (default: 1,4,8,16)
-rc rescale group weight by selected atom number, not mol number, i.e. C2H4 -> weight 2, C4H8 -> weight 4 (default: no)
--order output formulas in correct element order, split in comma (default: C,H,O,N,S,F,P)
terminate called after throwing an instance of 'std::runtime_error'
what(): Invalid options / parameters.
Aborted (core dumped)
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楼主 Author
发表于 Post on 2024-10-20 19:56:16
