how to use lammps in deepmd-docker

[wjinjin]

We have installed deepmd with the docker project and got the graph.pb file. However, we don't know how to run MD with Lammps in docker?

[amcadmus]

@frankhan91 Does one need to install lammps manually in docker?

[frankhan91]

LAMMPS should be installed in docker. Once you have graph.pb file with the frozen model, you can follow the instruction to run MD with LAMMPS.

[wjinjin]

@frankhan91 Thank you for your answer. To run MD in LAMMPS with graph.pb file, LAMMPS's deepmd-kit module must be installed in docker. However, I have not found any guide on installing LAMMPS's deepmd-kit module in docker.

[frankhan91]

LAMMPS should already be installed if you build docker successfully. Can you take a look at line 57-59 in Dockerfile or the log of building?

[wjinjin]

Thank you for your replies. I have reinstalled lammps according to the Dockerfile.