GROMACS 2023 beta release!

Hi, GROMACS users!

The beta release of GROMACS 2023 is available!

We are making this available to you to get an early taste of how GROMACS 2023 will look and work, and most importantly to get feedback from you about how well things work. While we try our hardest to keep the quality of GROMACS as high as possible, we’re human, we overlook things while doing other things, and we need your many pairs of eyes to help to build a tool that we can all use to do good science! We really need you to test your kinds of simulation on your hardware, both for correctness and performance. This is particularly important if you are using “interesting” hardware or compilers, because we can’t test all of them!

Please do not use this version for doing science you plan to publish - it needs more testing before it’s reliable enough for that. Similarly, please don’t use this version as a base for a project that bundles or forks GROMACS.

What new things can you expect? (See the release notes for more details.)

  • With gmx dssp, GROMACS now has a native implementation of the DSSP algorithm, which replaces gmx do_dssp
  • If not all atoms are coupled to the (same) temperature, you can now specify the ensemble temperature with the help of two new mdp options
  • GROMACS offers two new (experimental) features to further improve the performance on NVIDIA GPUs:
    • PME decomposition is supported with a CUDA backend
    • The GPU-resident steps of the MD simulation are recorded and executed more efficiently with the help of CUDA graphs

Check the installation guide, user guide, and reference manual for the details.

There are lots of other new things, and a few old things removed - please see the release notes for the complete list. All the content of GROMACS 2022.4 is present, apart from features that have been removed.

If all goes to plan, we hope to ship the final 2023 release at the end of January next year, but that relies on people joining in and helping us to test! We hope you will consider making that contribution, so that we can continue to deliver high-quality free simulation software that will be useful to you.

You can find the code, manual, release notes, installation instructions and test suite at the links below.

Code: https://ftp.gromacs.org/gromacs/gromacs-2023-beta.tar.gz
Documentation: https://manual.gromacs.org/2023-beta/index.html
(includes install guide, user guide, reference manual)
Release Notes:
https://manual.gromacs.org/2023-beta/release-notes/index.html
Test Suite:
https://ftp.gromacs.org/regressiontests/regressiontests-2023-beta.tar.gz

Happy testing!

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