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I am new to LAMMPS and have been working my way through available examples before diving into my own research using LAAMPS. I am currently working through the tutorial given here: https://avogadro.cc/docs/extensions/lammps-input-for-water/ . I see that this question has been asked here before, but the post was abandoned by the user so there was no indication as to whether or not they sorted out their problem, and if so how. There was also a post on an Avogadro forum that asked the same question, but there were no responses given.

I am having the same issue as this other user. That is, I am able to get to the point where I have to save the structure file in a LAMMPS readable format, but my computer tells me that water.lmpdat is not a valid file name. Saving the .lmp file did work, but this is the input script and not the coordinate data file for the water box.

For reference, I am running Windows 10, and have Avogadro version 1.2.0 installed onto my computer. I have tried using other file extensions like .dat, .data, .in, and .input and I am given the same "File name is not valid error". I have also tried independently generating the coordinate data file and am met with formatting errors, so I would like to try this approach again to see if it works this time. Any insight on this matter is welcome, and if there is any other information I should provide, let me know in a reply/comment and I will provide what I can.

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  • $\begingroup$ +1 and welcome to our community! Please see this though. $\endgroup$
    – Nike Dattani
    Oct 2 at 22:21
  • $\begingroup$ FYI - the post you linked on the Avogadro forum was from 2015 .. we responded via e-mail. $\endgroup$
    – Geoff Hutchison
    Oct 2 at 23:32

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My suggestion, frankly, is to use a newer version of Avogadro. The betas of Avogadro2 include a much more substantial LAMMPS input generator. This includes generating both the input and the lmpdat file.

On the downside, I haven't had much help updating the user documentation for Avo2, so help is definitely appreciated. Feedback is, as always, welcome on our forum: https://discuss.avogadro.cc/

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  • $\begingroup$ Ah ok. Admittedly I was not aware of a newer version of Avogadro. I'll install it and try, and will report back if everything works out alright $\endgroup$
    – Baba Booey
    Oct 3 at 2:43
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    $\begingroup$ Everything works just fine, thanks! $\endgroup$
    – Baba Booey
    Oct 3 at 3:16

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