Glotzerlab software
glotzerlab-software deploys software developed by the Glotzer group at the University of Michigan to HPC resources via conda packages. Use glotzerlab-software to install an MPI and GPU enabled build of HOOMD-blue and related packages on a HPC resource.
Use the standard conda-forge provided HOOMD-blue (mamba install hoomd
with
no special configuration) for serial execution on individual workstations.
Resources
- Documentation: Tutorial, usage information, and list of supported HPC resources.
- glotzerlab-software discussion board: Ask the glotzerlab-software user community for help.
- HOOMD-blue: The general-purpose particle simulation toolkit that glotzerlab-software packages.
Quick start
-
Install miniforge.
-
Replace
$HOME/miniforge3/.condarc
with:channel_priority: strict channels: - file://path/to/conda/channel - conda-forge disallow: - openmpi - mpich - cuda-cudart-dev
-
Install HOOMD-blue:
mamba install hoomd
-
Load prerequisite modules. For example:
module load openmpi cuda
-
Execute Python scripts with MPI and GPU support. For example:
srun -n 8 python3 script.py
You can confirm that the correct package was installed with mamba list hoomd
. The full package
build will contain the cluster name and a gpu
or cpu
suffix. For example:
# Name Version Build Channel
hoomd X.Y.Z cluster_gpu_py311h1b32822_0 file://path/to/conda/channel
Contributing
Contributions are welcomed via pull requests. Please report bugs and suggest feature
enhancements via the issue tracker. See ARCHITECTURE.md
for information on how the
repository is structured, including how to modify the containers.
Development of glotzerlab-software is led by the Glotzer Group at the University of Michigan.
Copyright © 2024 The Regents of the University of Michigan.