Highlights

GROMACS 2025.0 was released on February 11th, 2025. Patch releases may have been made since then, please use the updated versions! Here are some highlights of what you can expect, along with more detail in the links below!

As always, we’ve got several useful performance improvements, with or without GPUs, all enabled and automated by default. In addition, several new features are available for running simulations. We are extremely interested in your feedback on how well the new release works on your simulations and hardware. The new features are:

  • A feature-limited version of PLUMED can be used, on a non-Windows build of GROMACS, without needing to apply a patch.

  • Basic support for running simulations with Neural Network Potential (NNP) models trained in PyTorch.

  • Extended OpenMP parallelization of pair search and domain decomposition can improve the performance, especially relevant with fast GPUs.

  • Added support for using AMD HIP as GPU backend. This is currently limited to the NBNxM (nonbonded interactions within cut-off) kernels.

  • Support for continuing expanded ensemble equilibration across simulations by enabling initialization of init-lambda-counts and init-wl-histogram-counts through mdp options.

  • GPU-direct communication is now used by default when the MPI library supports it.

  • Enhanced PP halo exchange using GPU kernel-initiated communication implemented using NVSHMEM, improving performance when scaling to multiple NVIDIA GPUs.