Posts by Sebastian Remander
GROMACS on AMD Instinct GPUs: A Complete Build Guide
- 24 March 2026
Molecular dynamics simulations power breakthroughs in drug discovery, materials science, and computational biology. GROMACS stands as one of the most widely used molecular dynamics engines, and pairing it with AMD’s latest GPU accelerators unlocks exceptional simulation throughput. This guide walks you through installing a complete GROMACS stack with OpenMPI support on AMD MI300X and MI355X systems — whether you’re deploying on bare metal or in containers.
GROMACS Performance on AMD Instinct MI355X
- 13 March 2026
Are you planning a hardware upgrade for your molecular dynamics workflows? In this blog, we benchmark GROMACS on AMD’s latest Instinct MI355X GPU and compare it head-to-head with the MI300X, demonstrating significant throughput improvements that accelerate time-to-results for life-science research. You will see exactly how much faster MI355X runs the standard ADH dodec benchmark across 1 to 8 GPUs. Use these results to make informed decisions about your next HPC deployment.
Installing AMD HIP-Enabled GROMACS on HPC Systems: A LUMI Supercomputer Case Study
- 12 January 2026
Running molecular dynamics (MD) simulations efficiently is critical for accelerating scientific discovery in many life science use cases, e.g., drug discovery. GROMACS is a widely used, GPU-accelerated molecular dynamics engine powering many life science workflows, but its performance can vary significantly depending on the installation method and hardware configuration. For broader context on GROMACS applications in drug design, see recent research on GROMACS in cloud environments for alchemical drug design.