NAMD Molecular Dynamics Performance Improves Well With NVIDIA Blackwell / RTX 5090

With this morning's quick article is a look at the NAMD molecular dynamics performance on the GeForce RTX 5090 using CUDA. This is just some quick testing with a few workloads while some other more interesting compute benchmarks will be out later.
All of these NVIDIA GeForce graphics cards were freshly re-tested using NAMD 3.0.1 and using the CUDA 12.8 / NVIDIA 570.86.10 Linux driver.
The GeForce RTX 30/40 series consumer graphics cards appeared rather bottlenecked with NAMD and these simulations... With the smaller ATPase simulation, there wasn't even a real difference between the RTX 4080 and RTX 4090 performance. But now a nice leap forward with the GeForce RTX 5090. A much bigger improvement from RTX 4090 to RTX 5090 than from the RTX 3090 to RTX 4090.
With the Blackwell GPU and GDDR7 video memory, the GeForce RTX 5090 provides nice uplift for NAMD accelerated by CUDA.
Apologies for not having these NAMD results completed in time for the other GeForce RTX 5090 compute benchmarks on Friday due to the short time-frame of having this R570 Linux driver build for compute testing. Some additional compute tests with this $1999 USD graphics card will continue over the days ahead while waiting for the new public driver build around 30 January that is better suited for gaming. Later today should be some Llama.cpp benchmarks on the RTX 5090 as the next set of results. Thanks to NVIDIA for providing the GeForce RTX 5090 review sample for Linux testing.
2 Comments