It took me a few days to build a high-performance computing machine. Haven’t done this for 20 years. Now the beast is ready, and I am proud it is running. Main asset: a 64 core Threadripper PRO processor. This computer works like a cluster and allows me to run up to 128 calculations in parallel.
256 GB memory and 4 TB fast SSD storage complement the powerful processor. Several operating systems are installed and managed by Proxmox. First I installed water cooling, but it featured noisy fans, so I switched to a reliable Noctua air cooler. This works: even at 100% CPU usage, the temperature does not go beyond 75 degree Celsius on the CPU and the noise from the 8 fans is tolerable.
This computer enables the usage of various software packages, and all computation for which my laptop is too slow, like docking of >10’000 molecules.
If you consider building a similar computer, the following tutorials were helpful for me:
- Ultimate-ULTIMATE 3D Rendering Workstation Build [$19000] | AMD 3995WX + ASUS 2x RTX 3090: this tutorial was very helpful – I have the same CPU, motherboard, air cooler and case
- Fractal Meshify 2 Step-by-Step PC Build Guide: this guide was fantastic for some nitty-gritty details
- Alphacool Eisbaer Aurora 360 Cooler – overview, install and performance: everything about the water cooler setup
- Proxmox 7.0 installation & basics [Simple and understandable]: For Proxmox setup (German)
GPU for AI
For AI applications, I added a Nvidia GPU chip (ASUS GeForce TUF RTX 3090) to my in-house workstation, aka Fredi. The 24 GB VRAM give me excellent performance for the bucks invested. It is powerful enough for 95% of my work and has full support for PyTorch, TensorFlow, and other AI frameworks. For the 5% of time when I need more power, I will continue to rent exclusive cards in the cloud.
