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docs/software/sciapps/vasp.md

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## Alps - GH200
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## How to run
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### How to run
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A precompiled user environment containing VASP with MPI, OpenMP, OpenACC 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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To access VASP uenv images, please follow the following guide: [`Accessing Restricted Software`][ref-uenv-restricted-software].
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It's recommended to use the SLURM option `--gpus-per-task=1`, since VASP may fail to properly assign ranks to GPUs when running on more than one node.
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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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### Multiple Tasks per GPU
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Using more than one task per GPU is possible with VASP and may lead to better GPU utilization.

docs/software/uenv.md

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prgenv-nvfortran/24.11:v1 gh200 daint d2afc254383cef20 8,703 2025-01-30
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```
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[](){#ref-uenv-restricted-software}
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### Accessing restricted software
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By default, uenv can be pulled by all users on a system, with no restrictions.

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