[gmx-users] Tesla GPUs: P40 or P100?

[Matteo Tiberti]

Hi all,

we are considering getting a new server, mainly for GROMACS and for other
CPU-intensive tasks.

Unfortunately we are unable to buy consumer GPUs and we need to get Teslas
to accelerate GROMACS and possibly for other MD workload in the future.
Both P40 and P100 fit our budget, and I'd be inclined towards the P40 for
the slightly better single-precision performance and larger memory. The P40
has however lower bandwidth and much lower double-precision performance respect
to the P100 (it's more similar to a consumer GPU in this extent), which
shouldn't matter as far as GROMACS is concerned right now. I've seen some
talk in the mailing list about implementing mixed/fixed precision modes in
GROMACS, and for what I gathered it's unlikely to happen anytime soon, so I
believe the P40 to be a future-proof choice (at least in the short-medium
term).

This said, I feel like the P40 isn't getting much recognition both in the
mailing list and in the "bang for your bucks" papers - so my question boils
down to, is there any reason we should prefer the P100 card over the P40?

Thanks for your help!

Matteo