GROMACS 2021.3 release notes

This version was released on August 18th, 2021. These release notes document the changes that have taken place in GROMACS since the previous 2021.2 version, to fix known issues. It also incorporates all fixes made in version 2020.6 and earlier, which you can find described in the Release notes.

Fixes where mdrun could behave incorrectly

Fix mdrun -ddorder pp_pme

When rank ordering PP-PME, mdrun would deadlock during the initialization phase.

Issue 4114

Fixed gmxapi MD plugin binding

Molecular Dynamics extension code was not properly handled when added to a simulation through the gmxapi Python interface. This meant that restraint potentials would silently fail to be applied with gmxapi versions >= 0.1. Updates have been applied internally to gmxapi.

The gmxapi 0.2.2 Python package supports the updated GROMACS API and will issue errors if a simulation attempts to bind external plugin code with a compatible-but-broken API (GROMACS 2021 through 2021.2).

Third party code should not need to be updated, but developers will note an additional “null restraint” in (for illustration and testing purposes).

Issue 4078 and Issue 4102

Fixed multi-rank restarts from checkpoints written by single-rank simulations

Currently a single-rank simulation never uses update groups, however a multi-rank run can do so. This fix ensures that the atoms within update groups always start in the same periodic image, which was not guaranteed if the checkpoint was written by a single-rank simulation.

Issue 4016

Fixes for gmx tools

Fix gmx nmr -viol option

The tool would previously fail with a cryptic error. Also enforces that this option is exclusive with other analysis modes.

Issue 4060

Fixed gmx dipoles -quad option

The tool now reports correct values.

Issue 4080

Make sure gmx convert-tpr -until works

This got broken during reworking the internals of the tool and didn’t calculate the number of remaining steps correctly.

Issue 4056

Fixed dihedral transition counting in gmx chi and gmx angle

When a trajectory of only 1 frame is passed, transition counting is avoided (formerly it was attempted and crashed).

When a trajectory of multiple frames is passed, transition counting is correct (formerly it did not take place).

Fixed possible crash in gmx chi histogramming

Formerly an invalid reference to a temporary string was used for a residue name, which might have caused a crash.

Fixed gmx chi -chi_prod

Formerly it could crash or produce garbage results when the number of relevant dihedrals differed from the number of residues with dihedrals.

Fixes that affect portability

Check that necessary python modules are available

The source code validation could otherwise fail a build with cryptic errors.

Issue 3985

Ensure that NB-LIB and gmxapi can be build even without tests enabled

Could otherwise lead to cryptic build errors.


Removed performance loss in the mdrun domain decomposition

With 16 or more so-called PP MPI ranks, the domain decomposition repartitioning could incur large performance overheads due to a sub-optimally sized hash table. This has now been fixed.

Issue 4054