Suggested Fix and Documentation Update for Building LAMMPS with DeepMD Offline

[chtchelkatchev]

Hi!

The offline DeepMD distribution contains a compiled LAMMPS, but it lacks, for example, support for the SPIN package and several others. In this case, LAMMPS needs to be recompiled with DeepMD. In principle, the procedure is clear from the documentation. However, it seems simpler to use the Anaconda virtual environment from the offline package and build the required LAMMPS on top of it.

As I understand it, to do this, I need to install the appropriate version of GNU compilers into the virtual environment — which is straightforward. After that, download the LAMMPS distribution and compile it in plugin mode, specifying the path to the virtual environment from the offline package as deepmd_source. I successfully performed this procedure. The LAMMPS build completed without errors, and an executable was generated. However, it does not work — a "core dumped" error occurs. Clearly, there is some conflict between the libraries from the virtual environment and/or the operating system.

In principle, with enough time, this problem could likely be resolved. But since you are a developer, you probably already know the correct solution. I would greatly appreciate it if you could outline the proper steps to take and add this description to the DeepMD documentation. I am confident this would not only help me but also many DeepMD users.

Thank you.