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docs/software/sciapps/vasp.md

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@@ -24,7 +24,8 @@ These are coupled to highly efficient Broyden and Pulay density mixing schemes t
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### How to run
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A precompiled user environment 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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To access VASP uenv images, please follow this guide: [`Accessing Restricted Software`][ref-uenv-restricted-software].
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For accessing VASP uenv images, please follow this guide: [`Accessing Restricted Software`][ref-uenv-restricted-software].
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To load the VASP user environment:
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```bash
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export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
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srun --cpu-bind=socket vasp_std
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srun vasp_std
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```
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!!! note
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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.
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However, VASP relies on [NCCL] for efficient communicationt, but falls back to MPI when using multiple tasks per GPU.
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However, VASP relies on [NCCL] for efficient communication, but falls back to MPI when using multiple tasks per GPU.
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In many cases, this drawback is the greater factor and it's best to use one task per GPU.
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To run with multiple tasks per GPU, a wrapper script is required to start a CUDA MPS service.
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!!! warning
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The detection of MPI CUDA support does not work properly with Cray MPICH.
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After compiling from source, it's also required to set export PMPI_GPU_AWARE=1 at runtime to disable the CUDA support check within VASP.
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Alternatively, since version 6.5.0, the build option -DCRAY_MPICH can be added to disable the check at compile time.
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After compiling from source, it's also required to set `export PMPI_GPU_AWARE=1` at runtime to disable the CUDA support check within VASP.
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Alternatively, since version 6.5.0, the build option `-DCRAY_MPICH` can be added to disable the check at compile time.
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The provided precompiled binaries of VASP are patched and do not require special settings.
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Examples for makefiles set the necessary rpath and link paths on GH200:
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Examples for makefiles that set the necessary rpath and link options on GH200:
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??? note "Makefile for v6.5.0"

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