Páll S

GROMACS on AMD GPU-Based HPC Platforms: Using SYCL for Performance and Portability

Alekseenko A, Páll S, Lindahl E

- - (-) 71-84 [2024-05-05; online 2025-08-15]

Comparing the Performance of SYCL Runtimes for Molecular Dynamics Applications

Alekseenko A, Páll S

- - (-) 1-2 [2023-04-18; online 2023-04-18]

Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACS.

Páll S, Zhmurov A, Bauer P, ..., Hess B, Lindahl E

J Chem Phys 153 (13) 134110 [2020-10-07; online 2020-10-10]