GROMACS version: 2020
GROMACS modification: No
We just got a grant approved and it comes with a decently beefy budget to build a new machine.
For our purposes, we mostly run enhanced sampling heuristics with lots of short simulations running in parallel. This creates a little confusion when deciding how to build the system (4 high end GPUs vs 8 weaker ones etc).
I was wondering if there’s any sort of GROMACS benchmark using different GPUs in terms in ns/hour in a basic system, so that I can better spend this budget.
My intuition is that v100s won’t be 4x faster than RTX 3090s to justify the 4x increased price tag, but I might be mistaken.
I was able to find information for older cards but the architecture changed so much lately i wanted to ask again just in case.