[gmx-developers] Use of SVE in GROMACS

Szilárd Páll pall.szilard at gmail.com
Wed Oct 7 13:58:25 CEST 2020

Hi Guido,

Initial SVE support has just been merged a few days ago and will be
included in the 2021 release:

This is initial support with a fixed implementation with some
optimizations for A64fx.

Your contributions are welcome! For the 2021 release, which will have
a beta release very soon, we can only accept minor improvements and
tweaks. After the release-2021 branch is forked, further development
should target the master branch.

See further replies below.

> 3)      Is this routine responsible only of the non-bonded forces? Does the “nb” prefix indicate “non-bonded”?


> 4)      Is this same effect (“do_nb_verlet” the most expensive) measured for others benchmarks?

Yes. There are two possible exceptions:
- strong scaling where communication and other less algorithms that
scales less well than the nonbonded pair-interactions starts to
- uncommon rare simulation types where other very high cost algorithms are used.

The former should become clear when you scale out to a few hundred
atoms/core. The latter I'd suggest to not worry about.

> 5)      Are there others ready-to-use and small benchmarks like the “ion_channel.tpr” available (<150K atoms)? Test Case B from UEABS (3.3 M atoms) is not suitable for my hardware resources.

You can use the "rnase" benchamrk systems 19k/24k atoms (see here

You might also find useful the nonbonded-benchmark tool, see:

Let us know if you have further questions.


> Thanks a lot, Guido.
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