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Jul 1, 2021–Nov 5, 2021
2021.4
Fourth patch release for 2021 release series.
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23
- Change !545 breaks mdrun without MPI or THREAD_MPI, and all reference builds
- Improve robustness and user-friendliness of gmxapi 0.2 package.
- Backport missing synchronization calls in CUDA version of LINCS
- Index groups with repeated atoms don't work properly
- Segfault with distance selection
- PME GPU FEP sometimes does not calculate splines correctly
- source code checksum doesn't work reliably
- incorrect GPU update dependency with PME ranks, GPU update and staged comm
- Failure to continue a simulation using domain decomposition
- ddorder pp_pme hangs
- Signal: Floating point exception Signal code: Floating point divide-by-zero - Redmine #3234
- gmx covar hangs when no periodic box is specified in the trajectory
- AWH PMF can get nan values (the bias is not affected)
- MdrunIOTests fails on Power9
- Many required headers are not installed with NBLIB in release-2021
- Energy correction term and possibly the pressure correction for dispersion interactions have regressed between GROMACS 2020.6 and 2021.1.
- Give feedback on why update groups are not active
- mdrun crashes with large systems with virtual sites, DD and OpenMP threading
- Wording of SIMD level report can be improved
- grompp no longer warns about COMM removal with position restraints
- Documentation on XTC file I/O from C is outdated
- Failing tests in Gromacs 2020.6 and 2021.2 with Ryzen9 5950X
- master fails to build on F34
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