GROMACS 2020.3 release notes

This version was released on July 9th, 2020. These release notes document the changes that have taken place in GROMACS since the previous 2020.2 version, to fix known issues. It also incorporates all fixes made in version 2019.6 and earlier, which you can find described in the Release notes.

Fixes where mdrun could behave incorrectly

Fixes for gmx tools

Fix incorrect reading of certain older tpr files

Certain older tpr files could be read incorrectly, usually leading to an exit with a memory allocation error.

Fix segmentation fault with gmx lie

The tool would crash due to mismatching sizes of energy terms in the file and F_NRE.

Issue 3547

Fix matrix reading in gmx xpm2ps

The tool would fail to read a matrix if no second matrix was provided.

Issue 3551

Fix uninitialized variable warnings in gmx hbond

Tool would produce garbage due to using uninitialized memory.

Issue 3550

Actually fix gmx do_dssp

The tool was still broken and gave incorrect results after the previous fix.

Issue 3444

Allow configuration of dssp default path

Users can configure the default path for dssp using GMX_DSSP_PROGRAM_PATH.

Issue 3520

Avoid segmentation fault in gmx genrestr

The tool could fail when running simple inputs due to memory access errors caused by accessing free’d memory.

Issue 3582

Fixes that affect portability

Update MSVC SIMD flags

Newly supported SIMD flags may improve performance on recent x86 running Windows.

Fix error with tinyxml2 linking

The signature for linking the external library was wrong.

Miscellaneous

Updated message on using GPU with non-dynamical integrator

The GPU implementation of PME and bonded forces requires dynamical integrator. The message that informs user why using GPU for PME or bonded forces is not supported with non-dynamical integrator was made more clear.