2 papers
cs.DC2025
Redesigning GROMACS Halo Exchange: Improving Strong Scaling with GPU-initiated NVSHMEM
Mahesh Doijade, Andrey Alekseenko, Ania Brown +2
Improving time-to-solution in molecular dynamics simulations often requires strong scaling due to fixed-sized problems. GROMACS is highly latency-sensitive, with peak iteration rat…
cs.DC2024
GROMACS on AMD GPU-Based HPC Platforms: Using SYCL for Performance and Portability
Andrey Alekseenko, Szilárd Páll, Erik Lindahl
GROMACS is a widely-used molecular dynamics software package with a focus on performance, portability, and maintainability across a broad range of platforms. Thanks to its early al…