Closed
Milestone
Oct 1, 2021–Nov 30, 2021
2022.beta2
Second beta release, last one before the release candidates.
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Please ONLY add this milestones to issues that somebody is actively spending significant time on right now, and there is a concrete plan for how it will meet the deadline. This will mean having the MR ready by November ~5, since we need another 10 working days for code review, and ~5 days for testing before doing the beta.
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Since somebody is working actively on it, that person should have the issue assigned, and with ~10 days left, it is likely difficult for anybody to be responsible for more than 10 issues.
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Since this is our last beta, any new code that doesn't make this milestone won't be in the release. For the release candidates we will ONLY add fixes.
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- rerun does not reproduce dVcoul/dl - Redmine #3210
- SIMD version of the free-energy kernel - Redmine #2875
- coul-lambdas turns off all coulombic interactions in system instead of the molecule specificed in the couple-moltype - Redmine #2600
- Cmake error due to muparser test when BUILD_TESTING=off
- 2022-beta1 does not configure with GMX_X11=ON
- A typo in cmake/gmxManageMuparser.cmake prevents finding external muParser
- Number of bonded interactions assertion fails when bonds are turned off using fep
- pull continuation test can crash in CI in multiple builds
- Occasional failures in MdrunIOTests continuation tests
- Missing synchronization in SYCL reduction used in NBNXM kernels
- regressiontests failures in GPU runs
- Incorrect openmp thread count reported for PME ranks
- Issues with trjorder using TIP5P water model
- Issue with dihedral parameter cited in oplsaa.ff/ffbonded.itp from Amber
- Freeze groups cause segmentation fault - GROMACS 2020.3?
- Cygwin compilation fails in thread-mpi due to strdup deprecation
- intermitted OpenCL regressiontest failures - Redmine #3405
- Thread affinity on Mac OS - Redmine #3310
- pdb2gmx adding hydrogen - Redmine #3301
- solvate does not check return status of gmx_file_rename - Redmine #3227
- Out-of-bounds, overflow and incorrect outputs in gmx spatial - Redmine #3214
- Having a local residuetypes.dat for custom force field - Redmine #3213
- Compilation failing on Ubuntu 19.04 with Cuda 10.1 - Redmine #3166
- mdrun-mpi-test -ntmpi 2 runs out of memory with OpenCL on Nvidia - Redmine #3127
- detect compilation failed - Redmine #3101
- Total potential energy goes crazy, but I don't know why this happens. - Redmine #3073
- Missing dihedral define - Redmine #3054
- SIMD support detected as none on AMD R5 2500U - Redmine #2948
- Failing version check when reading new tpr file with older gromacs version - Redmine #2924
- 2019.1 equilibration issue? (Intel 2018u3) - Redmine #2902
- 2019.1 make check fails on AVX and AVX2 (Intel 2018u3) - Redmine #2876
- Simple way to get last frame from trajectory - Redmine #2873
- gmx solvate and genion topology update - Redmine #2872
- PME will not run on AMD GPU with NVidia GPU present - Redmine #2788
- Inconsistent and erroneous behaviour of trjconv when writing a partial TNG - Redmine #2785
- mdrun reports incorrect error with -bonded gpu without gpu - Redmine #2740
- Free Energy Calculation -- Function type Fourier Dih. Not implemented in ip_pert - Redmine #2606
- Wrong kinetic energy in logfile when nstenergy is not a multiple of nstcalcenergy
- Gromacs-2020.x not able to detect AMD “Milan” processor
- Missing documentation for linear angles
- Performance regression after !1904
- improve workload flags use in do_force()
- mdrun-mpi test timeouts
- QM/MM Interface with CP2K - Redmine #3172
- Abandon docs/OpenCLTODOList.txt? - Redmine #3300
- Tidy up GPU force reduction setup
- position-restraints regressiontest fails on Intel GPU with SYCL
- CMake Toolchain file insufficient for regular build.
- Use CMake project versioning convention
- Update tip when trying to use tpconv
- Add function for Hadamard (element-wise) product of RVec
- Mdrun message about cuda compute capability
- Add release note for modular simulator
- Update docs/dev-manual/code-formatting.rst for clang-format 11
- Fix issues found in MSVC CI
- Improve activation and release of GPU devices in tests
- Windows MAX_PATH issue
- CMake target "tests" does not build ParserTest
- Investigate hipSYCL stream and execution lane usage
- Improve CUDA compilation incompatibility warning
- TSAN complains about MpiTest in nightly build
- Check why some CI jobs fail to start already after ~1 minute
- Ability to convert listed forces parameters between gmx and nblib implementations
- Optimize away energy copy in nblib listed forces calculator
- UB in NB-LIB test TprReaderTest.SimDBTprIsCreated
- Documentation links to non-existent source for dssp
- Negative normalization factor in gmx spatial (giving wrong results)
- Add documentation for AWH bias sharing
- Description of parameters for combined bending-torsion potential is wrong
- SIMD support messages
- Adapt gmx do_dssp to dssp-4.0.0
- The second column of atomtype shoud accept string begin with a number
- gmx wham needs minor revision for cross platform of .dat plain file of -if/-ix option
- Name nvcc consistently
- Problem about ‘gmx distance’, realloc(): invalid next size
- Update supported compiler versions in the docs
- Fujitsu fx1000: Crashes in hardwareTopologyPrepareDetection() function when using more than 8 MPI ranks per node.
- GMX lie not reading energies
- NormalIntegratorsWithFEP MdrunNoAppendContinuationIsExact test fails
- Cosine acceleration is only implemented in leap-frog, but allowed to run in other integrators
- Add -maxtau option to gmx msd
- gmx wham reports confusing things
- Follow-up from "A check for perturbed listed pairs beyond rlist"
- Use description templates for gitlab issues
- Gaps in Residue renumbering by genion
- SIMD math test don't test the exact upper bound of the range
- Replicate excahnge failed with -replex 1000 -nex 1000000 but not -replex 1000 only
- Setting -nmol in gmx energy does not change all mol-based terms
- Rotation in TPI codes may be buggy in anisotropic systems
- Request to add actual value of gen-seed to .tpr file so that gmx dump can find it
- Linear angle support for free energy calculations is disabled in ip_pert
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