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Retrieve the container image

apptainer pull gpumd.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/gpumd.sif:latest

GPUMD (Graphics Processing Units Molecular Dynamics) is a versatile, high-performance molecular dynamics software package, fully implemented for graphics processing units (GPUs). It allows the train and use of “neuroevolutionary potentials” (NEPs), a class of machine learning-based potentials (MLP).

There are several NEP potentials already published with their associated training and test data.

Tutorial

GPUMD documentation

Examples