What is the driver combination tu use for Geforce RTX 5090 if I want to install Amber for MD simulations?

22 March 2025 0 2K Report

I recently gained access to a workstation with a GeForce RTX 5090 running Ubuntu 22.04. While installing Amber for molecular dynamics (MD) simulations, I encountered multiple issues. Initially, the NVIDIA driver and CUDA toolkit were not communicating, but after resolving that and successfully running nvidia-smi, the Amber CUDA test is now failing due to a kernel-related error.

Has anyone experienced similar issues? Could you suggest compatible NVIDIA drivers, CUDA versions, or an alternative OS that would ensure smooth installation and utilization of the setup? Any troubleshooting advice would be greatly appreciated!

#Amber #MolecularDynamics #CUDA #NVIDIA #Ubuntu #HPC

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