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docs/software/sciapps/lammps.md

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@@ -176,14 +176,14 @@ ulimit -s unlimited
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srun ./mps-wrapper.sh lmp -sf gpu -pk gpu 4 -in lj.in
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```
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To enable oversubscription of MPI ranks per GPU, you'll need to use the `mps-wrapper.sh` script provided at the following page: [NVIDIA GH200 GPU nodes: multiple ranks per GPU][ref-slurm-gh200-multi-rank-per-gpu]
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1. Time format: `HH:MM:SS`.
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2. For LAMMPS+gpu it is often beneficial to use more than 1 MPI rank per GPU. To enable oversubscription of MPI ranks per GPU, you'll need to use the `mps-wrapper.sh` script provided in the following section: [multiple ranks per GPU][ref-slurm-gh200-multi-rank-per-gpu].
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3. Change `<ACCOUNT>` to your project account name.
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4. Change `<LAMMPS_UENV>` to the name (or path) of the LAMMPS uenv you want to use.
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5. Enable the `gpu` uenv view.
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To enable oversubscription of MPI ranks per GPU, you'll need to use the `mps-wrapper.sh` script provided at the following page: [NVIDIA GH200 GPU nodes: multiple ranks per GPU][ref-slurm-gh200-multi-rank-per-gpu]
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#### LAMMPS + GPU input file
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??? example "LAMMPS+GPU input file, defining a 3d Lennard-Jones melt."
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```
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#SBATCH --ntasks-per-core=1
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#SBATCH --ntasks-per-node=32 (2)
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#SBATCH --cpus-per-task=4 (3)
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#SBATCH --account=<ACCOUNT> (3)
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#SBATCH --account=<ACCOUNT> (4)
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#SBATCH --hint=nomultithread
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#SBATCH --hint=exclusive
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#SBATCH --constraint=mc
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#SBATCH --uenv=<LAMMPS_UENV>:/user-environment (4)
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#SBATCH --view=kokkos (5)
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#SBATCH --uenv=<LAMMPS_UENV>:/user-environment (5)
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#SBATCH --view=kokkos (6)
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ulimit -s unlimited
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export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
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srun --cpu-bind=socket lmp -k on t $OMP_NUM_THREADS -sf kk -in lj_kokkos.in
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```
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1. Time format: `HH:MM:SS`.
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2. Number of MPI ranks per node.
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3. Number of threads per MPI rank.
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3. Change `<ACCOUNT>` to your project account name.
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4. Change `<LAMMPS_UENV>` to the name (or path) of the LAMMPS uenv you want to use.
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5. Enable the `kokkos` uenv view.
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4. Change `<ACCOUNT>` to your project account name.
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5. Change `<LAMMPS_UENV>` to the name (or path) of the LAMMPS uenv you want to use.
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6. Enable the `kokkos` uenv view.
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### Building LAMMPS from source
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