Posts by David Björelind
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.
Applying Compute Partitioning for Workloads on MI300X GPUs
- 14 January 2026
This blog explains how to use AMD GPU compute partitioning to increase throughput, utilization and reduce time-to-results for two different types of workloads:
Medical Imaging on MI300X: Optimized SwinUNETR for Tumor Detection
- 07 October 2025
This blog is part of a series of walkthroughs of Life Science AI models, stemming from this article.
Optimizing Drug Discovery Tools on AMD MI300X Part 1: Molecular Design with REINVENT
- 19 September 2025
This blog is part of a series of walkthroughs of Life Science AI models, stemming from this article which was a collaborative effort between AstraZeneca and AMD. The series delves into what was required in order to run drug discovery related AI workloads on AMD MI300X. This blog, in particular, looks at REINVENT4, a powerful molecular design tool that leverages advanced algorithms for de novo design, scaffold hopping, R-group replacement, linker design, and molecule optimization.