GROMACS 2024.5 release notes
----------------------------

This version was released on January 24th, 2025. These release notes
document the changes that have taken place in |Gromacs| since the
previous 2024.4 version, to fix known issues. It also incorporates all
fixes made in version 2023.5 and earlier, which you can find described
in the :ref:`release-notes`.

.. Note to developers!
   Please use """"""" to underline the individual entries for fixed issues in the subfolders,
   otherwise the formatting on the webpage is messed up.
   Also, please use the syntax :issue:`number` to reference issues on GitLab, without
   a space between the colon and number!

Fixes where mdrun could behave incorrectly
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

Fix crashes with AWH and multi-sim bias sharing
"""""""""""""""""""""""""""""""""""""""""""""""

``gmx mdrun`` multi-sim AWH with bias sharing might have crashed with
either 1 PP rank and 1 PME rank, or multiple PP ranks.

Fix issue with fully frozen atoms in T-coupling groups with non-frozen atoms
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""

``gmx grompp`` would, incorrectly, subtract 3 degrees of freedom for each
fully frozen atom that was part of a temperature coupling group that also
contained non-frozen atoms. This led to too high temperatures being reported
and too low real temperatures when temperature coupling is used. Note that
you can not detect the latter issue by looking at the temperature in the
output, as this would match the temperature of the bath.

:issue:`5261`

Fix crash with modular simulator, md integrator, DD and constraints
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""

The combination of modular simulator, md integrator, domain decomposition
and constraints caused illegal memory access and could crash before step 0.

:issue:`5236`

Fixes for ``gmx`` tools
^^^^^^^^^^^^^^^^^^^^^^^

Handle trajectory reading error in gmx tcaf
"""""""""""""""""""""""""""""""""""""""""""

``gmx tcaf`` now fails with informative error message when failing to read a trajectory.

:issue:`5238`


Fixes that affect portability
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

Fix linking error on Windows with Intel oneAPI
""""""""""""""""""""""""""""""""""""""""""""""

Fix ``LINK : fatal error LNK1181: cannot open input file ‘m.lib’``
error encountered when using ``icx`` compiler on Windows by using
dynamically-detected name for the ``m`` library.

:issue:`5240`

Work around the interal compiler error in Visual Studio 2022
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""

Visual Studio 2022 will fail when compiling ``calc_verletbuf.cpp``.
This is a bug in the compiler, but we introduce a workaround for it.

:issue:`5252`

Miscellaneous
^^^^^^^^^^^^^
