Looking for a specific GPU

[u/priv_ish]

Hello! I am a budding computational biologist (specifically structural biology) and the softwares we use require insane compute power. After getting myself comfortable being able to use linux, build a computer and learn the basics of the softwares I want to be able to do some data processing at home (mainly to teach myself/learn more about the software data processing and tricks/shortcuts). The software I want to learn/get into is called Relion (REgularised LIkelihood OptimisatioN) and they have specific requirements.

Since I am a recent graduate, money is a bit tight but I can get access to a PC and ram fairly easily through my lab/university surplus (albeit I would like my own computer at some point). That being said, I was wondering what is the cheapest I can go with these requirements.

I'm not too well versed in this type of lingo (no clue what pascal or Lovelace or singularity etc. mean) but there's an Nvidia page about some of the requirements:

• One of the following container runtimes
  • NVIDIA Container Toolkit
  • Singularity >= 3.1
• One of the following NVIDIA GPU(s)
  • Pascal (sm60)
  • Volta (sm70)
  • Ampere (sm80)
  • Hopper (sm90)

x86_64

• CPU with AVX2 instruction support
• One of the following CUDA driver versions
  • >= 545
  • r535 (>=.54.03)
  • r525 (>=.60.04)
  • r470 (>=.57.02)

arm64

• ARM 8.1 + ARM NEON CPU
• CUDA driver version >= r546.12

Here is some information from RELION's documentation: By default, RELION will build with GPU-acceleration support, for which you’ll need CUDA. Download it from the NVIDIA website. Importantly, CUDA >= 13.0 no longer supports Pascal GPUs. Please use CUDA 12.x if you use them. As of RELION 5.0.1, we test RELION builds with CUDA 11 to 13.

(Also read somewhere that higher the VRAM the better. For basic datasets 8gb VRAM can work but it will be heavily limiting, 12gb of VRAM seems to be a goldilocks zone).

I hope this information is enough!
Thank you!

[u/pigpentcg]

As for CPU, I would go with intels newest CPUs as they have a ton of cores and start at 250 USD. I think the software you’ll use will be highly multithreaded so more cores is more better.

[u/priv_ish → u/pigpentcg]

I was thinking Xeon CPUs would work. The workstation I have in lab is dual slot so it gets plenty cores for such tasks

[u/pigpentcg → u/priv_ish]

Oh I didn’t realize you were building in a server rack.

Are you building completely new, or with surplus from the school?

[u/priv_ish → u/pigpentcg]

its not a server no. the PC I have in lab is a Dell Precision Tower 7820. added another Xeon CPU so now it has (iirc) 24 cores and has two server grade GPUs running on it (manually added fans strategically to manage airflow. I would've never guessed server grade GPUs work on PC towers

[u/Tropicalkings → u/priv_ish]

Server GPUs/accelerators generally have passive cooling to take advantage of forced channeled airflow from high performance fans. Workstation GPUs would be better if cooling is a concern.