GPUMD – Graphics Processing Units Molecular Dynamics¶
GPUMD stands for Graphics Processing Units Molecular Dynamics. It is a general-purpose molecular dynamics (MD) package fully implemented on graphics processing units (GPU). In addition to several empirical interatomic potentials, it supports neuroevolution potential (NEP) models. GPUMD also allows one to construct the latter type of models using the nep executable.
- Theoretical background
- Interatomic potentials