Issue With Avogadro Input

Hi, I tried to use the LAMMPS input file generator from Avogadro but am having issues with trying to run the program. I was wondering if you guys could tell me what I’m doing wrong.

Here is what my input looks like:

Screenshot 2021-07-11 154126

and the error message I am getting says:
ERROR: Cannot open file bipyd_monomer.lmpdat: No such file or directory (src/read_data.cpp:312)
Last command: read_data bipyd_monomer.lmpdat

The data file was created as per the instructions on LAMMPS input for water - Avogadro

I wasn’t sure where to ask for help so I figured I would start with this forum. Thank you for any help!

The error message is quite self-explanatory. You used a file name in the read_data command that does not exist in the folder where you are running LAMMPS.

Here is what my LAMMPS file looks like:

Sorry, for some reason it didn’t upload correctly. Could you tell me if I have it set up wrong still?

Ahhhh. You are using Windows. That explains it.

The file name you see displayed is usually missing the extension. That is a Windows ‘feature’ (or rather a problem of you not knowing Windows well enough) and not a LAMMPS problem. If you open a console window and type “dir”, you should see the difference.
This feature of windows to hide the file extension (which determines what application a file is associated with) can be turned off. I don’t use windows much so I don’t recall how, but using a search engine should help you (or some other person here that knows Windows better than me).

Wow it was just that simple haha, thank you! The new error prompt I’m getting is:
Reading data file …
ERROR: Unknown identifier in data file: (src/read_data.cpp:1189)
Last command: read_data bipyd_monomer.lmpdat.cml

I’m not sure if I am generating the data file incorrectly or if Avogadro is a good input file generator. Do you know any other good input file makers?

You can look at the file itself and the read_data documentation to see if the generated fe conforms to what LAMMPS expects. I suspect that you didn’t create the correct file format.

I wrote a plugin for VMD for the purpose of generating conforming data files, so my perspective on what is a good way to generate data files is biased.