r/comp_chem•
Yo_6727

GPU support on Gromacs Windows

I installed the Gpu supported Gromacs version on WSL. I try running gmx mdrun -nb gpu to test if it detects my GPU, but my GPU isn’t detected, but when I try nvidia-smi it detects it. I need to do a 50ns MD so I really need to utilize my GPU to finish it as fast as possible. How do I make Gromacs utilize my gpu.

For reference I’m using a windows laptop. Ryzen 5 5500U RTX 3050(4gb vram) 16GB ram

Posted Dec 3, 2025, 1:30 AM UTC

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