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added eiger instructions.
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docs/software/sciapps/lammps.md

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@@ -19,7 +19,7 @@ The current version of LAMMPS is written in C++.
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### Loading LAMMPS Interactively
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On Alps, LAMMPS is precompiled and available in a user environment [uenv].
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LAMMPS has been built with the Kokkos and GPU packages separately.
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LAMMPS has been built with the [Kokkos](https://docs.lammps.org/Speed_kokkos.html) and GPU packages separately.
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To find which LAMMPS uenv is provided, you can use the following command:
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run $t
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```
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### Running LAMMPS+GPU on the HPC Platform
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### Running LAMMPS + GPU on the HPC Platform
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To start a job, two bash scripts are required: a [Slurm][ref-slurm] submission script, and a wrapper for [CUDA MPS][ref-slurm-gh200-multi-rank-per-gpu].
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### Running on Eiger
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!!! TODO !!!
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On Eiger, a similar sbatch script can be used:
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```bash title="run_lammps_eiger.sh"
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#!/bin/bash -l
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#SBATCH --job-name=<JOB_NAME>
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#SBATCH --time=01:00:00 (1)
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#SBATCH --nodes=2
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#SBATCH --ntasks-per-core=1
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#SBATCH --ntasks-per-node=32 (2)
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#SBATCH --cpus-per-task=4 (3)
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#SBATCH --account=<ACCOUNT> (3)
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#SBATCH --hint=nomultithread
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#SBATCH --hint=exclusive
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#SBATCH --constraint=mc
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#SBATCH --uenv=<LAMMPS_UENV>:/user-environment (4)
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#SBATCH --view=kokkos (5)
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ulimit -s unlimited
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export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
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srun --cpu-bind=socket lmp -k on t $OMP_NUM_THREADS -sf kk -in lj.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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### Building LAMMPS from source
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