GROMACS version: 2020.1
GROMACS modification: Yes/No
Here post your question
I am planning to upgrade my workstation by new GPU and CPU, mainly for MD simulations using Gromacs.
I have Titan Xp and intel 7820x. It looks like Titan Xp doesn’t give any privileges for MD in comparison to GTX 1080 Ti, but the price is significantly higher. Doesn’t higher memory of GPU make sense for MD? The CPU has 8 cores, that definitely not enough for me, because it can cover MD simulation only, and doesn’t allow any other performance at the same time, when I am using the system of more than ~100K atoms.
What the ratio of CPU to GPU should I use for the best performance of the system of 250K atoms and less? Does it really matter to use RTX 3090 instead of RTX 3080 or the differences in performance of these two for MD are not significant? How much RAM should I choose for that?