NGC LAMMPS Docker Image

There’s a nice Docker image in the Nvidia NGC catalog that has a build of LAMMPS with Kokkos for running on GPUs. However, the executables weren’t built with the class2 package (which I need). It’d be convenient to have the Dockerfile so I could make this and some other small changes.

It says it was published by someone at Sandia; I’m hoping whoever wrote the Dockerfile looks at the LAMMPS forum somewhat regularly and wouldn’t mind posting it.


The “Publisher” tag refers to the LAMMPS software itself being published by SNL, not the docker image. You need to contact the Nividia engineers that maintain the docker image repo about how they build the images. Perhaps you can convince them to update the image to include more packages and save you the complications of assembling all the prerequisites to build it. In that case it would be just as straightforward, if not easier, to compile a corresponding LAMMPS executable directly.