LAMMPS EESSI module does not use GPU on MN5-ACC #1449
Description
Hello,
I have observed that the EESSI module LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 does not appear to utilize GPUs when running on the MN5-ACC cluster. However, when running the same simulation with a natively installed LAMMPS module on the system, the GPUs are correctly used.
When running the simulation with the EESSI module, GPU utilization remains at 0% according to nvidia-smi, and the simulation appears to run entirely on CPU. When using a locally installed LAMMPS module with similar CUDA/Kokkos support, the GPU is used correctly and the workload appears on nvidia-smi. The only difference between the runs is the LAMMPS module used. The same input and job configuration are used. I have attached both job scripts (attached native and eessi slurm job scripts) and the input used. Please let me know if additional debugging information would be helpful.