GROMACS 2023.3 release notes#

This version was released on TODO, 2023. These release notes document the changes that have taken place in GROMACS since the previous 2023.2 version, to fix known issues. It also incorporates all fixes made in version 2022.6 and earlier, which you can find described in the Release notes.

Fixes where mdrun could behave incorrectly#

Enable AWH to read 3D or higher-dimension user data#

Mdrun could not start due to an error when reading in awh input data with dimensionality larger than two.

Issue 4828

Allow restraining the rotation of a group of atoms during energy minimization#

Avoid a segfault when using energy minimization together with enforced rotation.

Issue 4865

Fix missing force buffer clearing with GPU DD and CPU bonded interactions#

In simulations with domain decomposition using direct GPU communication for halo exchange (feature enabled with the GMX_ENABLE_DIRECT_GPU_COMM variable), a missing force buffer clearing prior to force halo exchange could lead to incorrect forces in cases where during a decomposition phase CPU-computed bonded interactions are not present whereas during the previous decomposition there were. Such errors are made significantly less likely by the lack of dynamic load balancing support with GPU-resident simulations that use GPU halo exchange.

Issue 4858

Fixes for gmx tools#

Correctly dump VSITE2FD virtual sites#

Systems with virtual site VSITE2FD (2 atoms with fixed distance) could previously not be handled by gmx dump. Note that this had no effect on simulation.

Issue 4845

Fix DSSP tool#

Fixed handling of Pi-helices in gmx dssp tool so now it produces output identical to original DSSP v4.1+.

Issue 4811

Fixes that affect portability#

GROMACS automatically finds oneAPI libraries in new layout#

MKL and SYCL-support libraries were reorganized in oneAPI 2023.2. Now GROMACS automatically finds the libraries it needs in both new and old layouts.

Miscellaneous#

Fix compilation for VMD plugin#

This got broken with the changes for path handling.

Fixes Issue 4832

Unsupported anisotropic C-rescale rejected at preprocessing time#

This pressure coupling setting previously resulted in an error at simulation runtime instead.

Fixes Issue 4847

Fix velocity vector copying in constr_vsiten#

Fixed velocity vector copying in the function constr_vsiten because an energy minimization doesn’t need a velocity vector. The fix avoids copying an empty vector and the corresponding SegFault.

Fixes Issue 4814