GROMACS 2024.6 release notes¶
This version was released on August 22, 2025. These release notes document the changes that have taken place in GROMACS since the previous 2024.5 version, to fix known issues. It also incorporates all fixes made in version 2023.5 and earlier, which you can find described in the Release notes.
Fixes where mdrun could behave incorrectly¶
AWH for free-energy lambda coordinate was not active¶
When using AWH for a free-energy lambda coordinate (and no other dimension), the lambda state would remain at the initial state and all resulting free energies would be zero. Affected versions: 2024.4, 2024.5.
Fix memory error for NVIDIA Pascal and earlier GPUs¶
When running on Pascal (e.g., GeForce GTX 10xx, Tesla P100) and earlier NVIDIA GPUs, a memory error was present in the neighbor list pruning kernel. It has not been observed to cause any incorrect results, but could, theoretically, cause undefined behavior. All earlier GROMACS versions in the 2024 series are affected.
Fixes for gmx tools¶
Fixes that affect portability¶
Fix CUDA PTX generation for new architectures¶
The functionality to JIT-compile GPU kernels for new architectures was broken in recent releases. Now it should work again.
Avoid launch bounds PTX error for new NVIDIA RTX Blackwell GPUs¶
Fix compatibility issue preventing using GROMACS 2024 on new NVIDIA GPUs.
AWH bias sharing caused error without separate PME ranks¶
Using AWH in conjuction with bias sharing between several simulations caused mdrun to segfault if more than one rank per simulation was used but no separate PME ranks were present. This could not produce incorrect results. Affected versions: 2024.5, 2025.0, 2025.1 and 2025.2.