Updating LAMMPS

[DrDomenicoMarson]

Hi, first of all thanks for this amazing software!

I'm running atomify on my computer with Ubuntu 18.04 and two RTX 2080. I noticed the snap version of the software doesn't have GPU support, so I tried to compile it myself. Trying to use the 2017 version of lammps shipped with atomify I'm unable to compile the library in the atomify/lib/lammps/lib/gpu subdirectory, so I tried to use the more up-to-date version of lammps (which have already compiled and used successfully on my machine). To do so I renamed the atomify/lib/lamms directory to atomify/lib/lammps_or and uncompressed the current lammps-stable to atomify/lib/lammps (also copying the original make.atomify file in the src/MAKE/ directory). The compilation of GPU libraries works fine, the "python configure.py" step (having modified the configure.py script to include the GPU package) also finishes well, but than Qt is complaining that it can't find something...
Is it possible to update the version of lammps or to add GPU support?
I couldn't find a readme-tutorial-explanation on how to do that anywhere unfortunately.

Thanks again,
Domenico

[andeplane]

Sorry for this very late reply. Thanks a lot! Did you ever figure this out? If not, I'm happy to help out :)

[DrDomenicoMarson]

Hi! Nevermind, it would be still quite interesting for me to use LAMMPS + GPU in Atomify :-)
I saw you are porting Atomify to a browser-based solution, which is really nice, but it's not ideal for me, as I would really like to use the GPU package of LAMMPS, and that I don't know if it's possible in the new version.
Do you think it should be possible to use this old version of Atomify with a recently updated LAMMPS installation with the GPU package enabled?

[andeplane]

It is definitely not possible to use the new web version with GPU, hehe. I haven't tried compiling with GPU in a long time, and not sure if my Mac can run it (I don't have an NVidia card anymore). If I get my hands on a machine with an NVidia GPU soon, I can try again.

It should absolutely be possible to use a newer version of LAMMPS. But there are some changes to LAMMPS that needs to be in place for Atomify to work (not many though), and I assume LAMMPS has changed parts of its interface. But in principle it should be doable.

@henriasv maybe we can spend an hour on your computer at university to see if we can do this.