Singularity / Docker images#
See the glotzerlab-software documentation for instructions to install and use the containers on supported HPC clusters.
$ conda install hoomd=4.3.0
conda 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="12.0" $ conda install "hoomd=4.3.0=*gpu*" "cuda-version=12.0"
Similarly, you can force CPU only package installation with:
$ conda install "hoomd=4.3.0=*cpu*"
CUDA 11.2 compatible packages are also available. Replace “12.0” with “11.2” above when installing HOOMD-blue on systems with CUDA 11 compatible drivers.
To use Run time compilation on macOS, install the
$ conda install compilers
Without this package you will get file not found errors when HOOMD-blue performs the run time compilation.
Use mambaforge, miniforge or miniconda instead of the full Anaconda distribution to avoid package conflicts with conda-forge packages. When using miniconda, follow the instructions provided in the conda-forge documentation to configure the channel selection so that all packages are installed from the conda-forge channel.