GROMACS 2019.5 release notes

This version was released on TODO, 2019. These release notes document the changes that have taken place in GROMACS since the previous 2019.4 version, to fix known issues. It also incorporates all fixes made in version 2018.7 and earlier, which you can find described in the Release notes.

Fixes where mdrun could behave incorrectly

Fix use of uninitialized data on PME only ranks

When building GPU enabled versions of GROMACS with clang as either host only or host and device side compiler, PME datastructures could be left uninitialized, leading to the use of random values for LJ PME energies, virial and pressure.

The effect of this bug was that the potential and total energy could be wrong, but not the Coulomb mesh energy. This didn’t affect sampling. The pressure could also be wrong, which would affect sampling when pressure coupling is used, but likely the simulation would explode after a few steps.

This doesn’t seem to have affected versions of GROMACS built with gcc as the host side compiler.

Issue 3120

Fix out of range memory access with free-energy calculations

With free-energy calculations not using lambda states, an output buffer would be accessed one element beyond it’s allocated size. We don’t expect this to have caused incorrect results, but a memory checker would complain.

Issue 3173

Fixes for gmx tools

Fixes that affect portability