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INSTALLING.rst

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Installing binaries

MPI parallel builds

You must build HOOMD-blue from source to enable support for the native MPI and CUDA libraries on your HPC resource. You can use the glotzerlab-software repository to manage such builds as conda packages.

Serial CPU and single GPU builds

HOOMD-blue binaries for serial CPU and single GPU are available on conda-forge for the linux-64, osx-64, and osx-arm64 platforms. Install the hoomd package from the conda-forge channel:

micromamba install hoomd=5.0.0

By default, micromamba auto-detects whether your system has a GPU and attempts to install the appropriate package. Override this and force the GPU enabled package installation with:

export CONDA_OVERRIDE_CUDA="12.6"
micromamba install "hoomd=5.0.0=*gpu*" "cuda-version=12.6"

Note

conda-forge may update to a new version of CUDA. If the above command results in an error, replace 12.6 with the version noted in micromamba's error message.

Similarly, you can force CPU-only package installation with:

micromamba install "hoomd=5.0.0=*cpu*"

Note

CUDA 11.8 compatible packages are also available. Replace "12.0" with "11.8" above when installing HOOMD-blue on systems with CUDA 11 compatible drivers.