Lecture and hands-on material for the workshop How to run GROMACS efficiently on the LUMI supercomputer, 24 – 25 January 2024, online. The workshop gives practical tips on how to run GROMACS simulations efficiently on LUMI-G, i.e. on AMD GPUs. The participants learn how to assess and tune GROMACS performance. In addition the course provides an overview on LUMI architecture, GROMACS heterogeneous parallelization, with a special attention to AMD GPU. The event is organized by BioExcel in collaboration with CSC and PDC Topics LUMI architecture - Rasmus Kronberg (CSC) Brief Introduction to GROMACS - Alessandra Villa (KTH, Royal Institute of Technology) GROMACS parallelization / heterogeneous/GPU algorithms - Szilárd Páll (KTH, Royal Institute of Technology) AMD GPU support in GROMACS - Andrey Alekseenko (KTH, Royal Institute of Technology) How to run on LUMI - Rasmus Kronberg (CSC) Assessing and tuning performance of GROMACS simulations - Szilárd Páll (KTH, Royal Institute of Technology) Hands-on on GPU accelerated simulations, Scaling GROMACS across multiple GPUs, Ensemble parallelization across multiple GPUs (including input files for STMV and aquaporin system, and help-with-solution files) Batch scripts and reference log files for hands-on exercises can be downloaded here