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Copy file name to clipboardExpand all lines: docs/platforms/mlp/index.md
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@@ -17,7 +17,7 @@ The Machine Learning Platform (MLP) provides compute, storage and expertise to t
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### Getting access
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Project administrators (PIs and deputy PIs) of projects on the MLP can to invite users to join their project, before they can use the project's resources on Alps.
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This is performed using the [project management tool][ref-account-waldur]
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This is performed using the [project management tool][ref-account-waldur].
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Once invited to a project, you will receive an email, which you need to create an account and configure [multi-factor authentication][ref-mfa] (MFA).
Copy file name to clipboardExpand all lines: docs/software/sciapps/lammps.md
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@@ -69,9 +69,10 @@ A development view is also provided, which contains all libraries and command-li
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uenv start --view develop-gpu lammps/2024:v2
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```
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### Running LAMMPS with Kokkos on the HPC Platform
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### Running LAMMPS with Kokkos on Daint
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To start a job, the following bash [Slurm ] submission script is required:
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[Daint][ref-cluster-daint] nodes have [four GH200 GPUs][ref-alps-gh200-node] that have to be configured properly for best performance.
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To start a job, the following bash [Slurm] submission script is required:
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```bash title="run_lammps_kokkos.sh"
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#!/bin/bash -l
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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 Daint
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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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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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Note that the same input file `lj_kokkos.in` can be used as with running LAMMPS with Kokkos on the HPC Platform.
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Note that the same input file `lj_kokkos.in` can be used as with running LAMMPS with Kokkos on [Daint][ref-cluster-daint].
Copy file name to clipboardExpand all lines: docs/software/sciapps/vasp.md
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## Running VASP
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### Running on the HPC platform
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### Running on Daint
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A precompiled uenv containing VASP with MPI, OpenMP, OpenACC, HDF5 and Wannier90 support is available.
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Due to license restrictions, the VASP images are not directly accessible in the same way as other applications.
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This is not required when using the CUDA MPS wrapper for oversubscription of GPUs.
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!!! note
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VASP relies on CUDA-aware MPI, which requires `MPICH_GPU_SUPPORT_ENABLED=1` to be set when using Cray MPICH. On the HPC platform including `daint`, this is set by default and does not have to be included in Slurm scripts.
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VASP relies on CUDA-aware MPI, which requires `MPICH_GPU_SUPPORT_ENABLED=1` to be set when using Cray MPICH. On [Daint][ref-cluster-daint], this is set by default and does not have to be included in Slurm scripts.
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