Running LAMMPS on AMD MI200

LAMMPS LAMMPS Installation
1

Hi, I am a beginner at using LAMMPS, so please bared with me. I am currently running Ubuntu 24.02 server with AMD CPU (9654) with AMD GPU (MI210). I am using the stable branch off the github as of (25 Jun 2025). Below are the steps that I have done with screenshots. I have checked out the forum on here for the MI200 install from 2 years again but it did not help me to guide through this issue. Please and thank.

I have done:
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Then a make hip -j$(nproc)

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But I would keep getting this issue:

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I was able to get the CPU build working with hip version and the oneapi.

2

@DigitalYD you need to use a Kokkos Makefile which enables the HIP backend, for example see: lammps/src/MAKE/MACHINES/Makefile.frontier_kokkos at b7be53f3fcfdcc25f3e62a06d1fe624d4b20134c · lammps/lammps · GitHub.

You may need to change KOKKOS_ARCH to match your GPU, see 3.8. Packages with extra build options — LAMMPS documentation.

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Ok I have that built and it is working on 1 GPU but I am running into this issues for multiple.

ERROR: Could not determine local MPI rank for multiple GPUs with Kokkos because MPI library not recognized (…/kokkos.cpp:162)

Thank you for the help. I thought the Makefile.hip would include the backend too?

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ERROR: Could not determine local MPI rank for multiple GPUs with Kokkos because MPI library not recognized (…/kokkos.cpp:162)

What MPI are you using?

I thought the Makefile.hip would include the backend too?

That is for the GPU package, not KOKKOS.