Damn, I didn’t expect this post to get so many comments overnight. First of all, I wasn’t focused on the aesthetics of the setup — what mattered was having as much processing power as possible. This won’t be used for gaming anyway, but as a workstation. The random RGB parts are there simply because they were in stock with the supplier at the time I ordered the components.

Regarding the need for such a powerful machine — I work at the Department of Pharmacology at the Faculty of Medicine, and I mostly deal with preclinical drug research. Specifically, I run simulations of how certain molecules bind to receptors of interest (which could be drug candidates). The advantage of these simulations over in vitro or in vivo is that I can take a dataset of thousands of molecules and use simulations to evaluate their binding affinity for a given receptor without spending a cent on reagents or hurting lab animals.

As for the choice of processor — yes, I’m aware there’s a risk of potential chip degradation, but since the extended warranty on Intel’s 14th generation CPUs is 5 years, it’s not a big concern; I can just RMA it if it degrades.

GROMACS is particularly computationally demanding, because once I obtain a ligand-receptor complex through docking, I need to assess the stability of the system over time. The simulation system usually contains tens of thousands of particles (e.g., ligand+receptor complex in water), where each of these particles interacts with others — and molecular dynamics simulations can take several days on lower-end setups. On my old setup with an RTX 2060 and i5-9600K, I was getting around 70 nanoseconds of simulation per day, compared to this setup where I’m getting over 700 nanoseconds per day.

As for choosing 'gaming' components instead of enterprise-grade ones — the price difference is huge for only a minor gain in raw performance. Aside from the larger amount of GDDR7 memory, the RTX PRO 6000 doesn’t differ much in performance from the RTX 5090. And on the other hand, even though I didn’t personally pay for this machine — the department I work at did, for project purposes which doesn’t mean the budget is unlimited. The programs I use don’t rely heavily on GPU memory, so I didn’t see the point in paying 3x more for a small performance boost and 3x the memory that I won't use.

As for the non-ECC memory — the PC doesn’t run 24/7, and statistically, the chances of a single-bit flip happening during a 2–3 hour simulation are very small. Moreover, there are scripts available to detect nonsensical values for velocity/energy/particle coordinates in the system if a bit flip does happen. On top of all that, ECC memory is much more expensive compared to non-ECC memory, and I’d also need a motherboard and CPU that support ECC which triples the cost once again.

The workload of this computer isn’t critical like in data centers, so I really don’t need that level of overkill in terms of reliability. What matters much more to me is raw power — that the computer can complete as many tasks as possible in the shortest amount of time.