Machine learning combined with molecular dynamics to generate datasets of force-displacement

[dengmou123]

Hello, everyone and Dr. ttadano @ttadano
When I was using alamode, my main intention was to accelerate the process of molecular dynamics through machine learning. However, when using the displace.py script to extract the displacement structure, an error occurred with the vasprun.xml file generated by this method:

Traceback (most recent call last):
File "/home/jiushe/users/dlh/software/alamode1.5/bulid/tools/displace.py", line 304, in header_list, disp_list = displace(displacement_mode, codeobj, args)
File "/home/jiushe/users/dlh/software/alamode1.5/bulid/tools/displace.py", line 159, in displace return dispobj.generate(file_pattern=args.pattern_file,
File "/home/jiushe/users/dlh/software/alamode1.5/bulid/tools/GenDisplacement.py", line 203, in generate list_every = self._sample_md_snapshots(file_mddata, option_every)
File "/home/jiushe/users/dlh/software/alamode1.5/bulid/tools/GenDisplacement.py", line 335, in _sample_md_snapshots raise RuntimeError("The range specified by --every is larger than the loaded MD data.")
RuntimeError: The range specified by --every is larger than the loaded MD data.

It seems that the problem lies in GenDisplacement.py; I would like to ask if any of you have encountered the same problem and how to solve it.
Thank you all.