GROMACS 2024.1 release notes#

This version was released on February 28th, 2024. These release notes document the changes that have taken place in GROMACS since the previous 2024.0 version, to fix known issues. It also incorporates all fixes made in version 2023.4 and earlier, which you can find described in the Release notes.

Fixes where mdrun could behave incorrectly#

Avoid rounding errors with Parrinello-Rahman coupling of triclinic boxes#

With triclinic boxes and isotropic or diagonal Parrinello-Rahman pressure coupling, the off-diagonal scaling matrix arguments could be non-zero. This was harmless, apart from causing an assertion failure when update was executed on a GPU.

Issue 4974

Fixes for gmx tools#

Fixed parsing of phases in gmx nmtraj#

Issue 4968

Fixes that affect portability#

Fix compiler flag check with oneAPI DPC++#

Some compiler warning flags were not tested properly when compiling for NVIDIA/AMD GPUs using Intel oneAPI. No user-facing impact expected.

Issue 5005


Address mdrun performance regression with non-bonded interactions on CPU#

The heuristics for choosing the inner pair-list interval has been improved to regain or improve the performance on non-bonded interactions on the CPU. Correctness is unaffected.

Issue 4988

Fixed nbnxm-test failure when bounds checking was enabled for stdlib#

Issue 4966 Issue 4973

Increase tolerance of mdrun continuation tests in double precision#

The mdrun continuation tests could fail in double precision with errors just above the tolerance.

Issue 4788 Issue 4931

Fix missing OpenMP initialization in grompp#

The problem only manifested as a pop-up message when running gmx grompp built with Visual Studio. Since this message was blocking the application, it could mess up with test suite or automated scripts. No other deleterious effects noted.

Issue 4961

Fix grompp & mdrun crash when GMX_USE_COLVARS=NONE#

Colvars MDModule was not properly constructed when the Colvars library was not compiled. Colvars mdp fields handler was returning a nullptr.

Issue 4980

Fix broken completion script on zsh-5.9 (Mac OS Sonoma)#

The compinit command must be loaded by the script before loading bashcompinit, or there will be an error message when sourcing GMXRC on some zsh versions.

Issue 4986