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fix formatting.
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docs/software/sciapps/lammps.md

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@@ -65,12 +65,12 @@ submission script:
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```bash title="run_lammps_kokkos.sh"
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#!/bin/bash -l
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#SBATCH --job-name=<JOB_NAME>
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#SBATCH --time=01:00:00 # (1)!
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#SBATCH --time=01:00:00 (1)
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#SBATCH --nodes=2
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#SBATCH --ntasks-per-node=4 # (2)!
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#SBATCH --ntasks-per-node=4 (2)
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#SBATCH --gres=gpu:4
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#SBATCH --account=<ACCOUNT> # (3)!
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#SBATCH --uenv=<LAMMPS_UENV>:/user-environment # (4)!
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#SBATCH --account=<ACCOUNT> (3)
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#SBATCH --uenv=<LAMMPS_UENV>:/user-environment (4)
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#SBATCH --view=kokkos
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export MPICH_GPU_SUPPORT_ENABLED=1
@@ -157,12 +157,12 @@ To start a job, 2 bash scripts are required:
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```bash title="run_lammps_gpu.sh"
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#!/bin/bash -l
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#SBATCH --job-name=<JOB_NAME>
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#SBATCH --time=01:00:00
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#SBATCH --time=01:00:00 (1)
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#SBATCH --nodes=2
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#SBATCH --ntasks-per-node=32
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#SBATCH --ntasks-per-node=32 (2)
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#SBATCH --gres=gpu:4
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#SBATCH --account=<ACCOUNT>
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#SBATCH --uenv=<LAMMPS_UENV>:/user-environment
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#SBATCH --account=<ACCOUNT> (3)
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#SBATCH --uenv=<LAMMPS_UENV>:/user-environment (4)
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#SBATCH --view=gpu
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export MPICH_GPU_SUPPORT_ENABLED=1
@@ -172,10 +172,10 @@ 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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* Time format: `HH:MM:SS`.
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* For LAMMPS+gpu its 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 at the following page: [NVIDIA GH200 GPU nodes: multiple ranks per GPU][ref-slurm-gh200-multi-rank-per-gpu]
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* Change `<ACCOUNT>` to your project account name.
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* Change `<LAMMPS_UENV>` to the name (or path) of the LAMMPS uenv you want to use.
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1. Time format: `HH:MM:SS`.
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2. For LAMMPS+gpu its 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 at the following page: [NVIDIA GH200 GPU nodes: 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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#### LAMMPS + kokkos input file
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