GROMACS Supported Architecture

Hi Everyone,

Does anyone know or have experience with:

  1. If GROMACS supports AMD CPU and how is the performance comparing to Intel CPU?
  2. If GROMACS supports NVIDIA A100s or NVIDIA DGX with A100?
  3. If GROMACS runs well on Ubuntu Linux? Any performance issues?

Any input will be valued! Thank you all so much!

  1. It supports it fine, and performance / price is fine. Check out AMD machine examples here for more details.

  2. We certainly will, but someone else will have to chime in on if it works right out of the box.

  3. Ubuntu is fine, as is pretty much any linux distribution. However, note that the Gromacs you get from apt-get is VERY slow - you need to compile manually and optimize for your system to get good performance - see the install guide.

Thank you!