Originally published at: A Practical Guide to GPU-Initiated Communication for Molecular Dynamics at Scale | NVIDIA Technical Blog
Molecular dynamics (MD) simulations are among the most demanding workloads in computational science. Using them, researchers can observe atomic behavior in extraordinary detail, from protein folding to drug and materials discovery. But they come at a steep cost. Simulations model hundreds of thousands to tens of millions of atoms, advancing femtoseconds per step across billions…