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# Project Tracker Status Priority Subject Assignee Updated Target version
3309 GROMACS Bug New Normal -reprod: checkpoint reading bug and general considerations 02/27/2020 10:45 PM
2902 GROMACS Bug New Normal 2019.1 equilibration issue? (Intel 2018u3) 04/30/2019 08:17 AM
2035 GROMACS Task New Normal A common trajectory analysis data exchange format 03/15/2017 05:46 PM GROMACS - future
3300 GROMACS Task New Normal Abandon docs/OpenCLTODOList.txt? 01/15/2020 02:46 PM
2068 GROMACS Feature New Normal Access to low level classes 03/02/2019 01:37 AM GROMACS - future
2905 GROMACS Task New Normal Add a Jenkins configuration with std library assert 08/24/2019 05:22 PM
2456 GROMACS Task New Normal Add a pull module external potential tests 03/15/2018 03:02 PM
2928 GROMACS Feature New Normal Add ability to use expression "count of ATOM_EXPR" in selection statements. 04/16/2019 04:52 PM
687 Support Platforms Feature New Normal Add content on the front page 09/02/2019 01:08 PM
2579 GROMACS Feature New Normal Add dimensionality option to gmx trjconv -center 07/19/2018 04:53 PM GROMACS - future
2185 GROMACS Task New Normal add docs on MPI + CUDA w/wo MPS 05/24/2017 05:17 PM
2080 GROMACS Feature New Normal add grompp warning for suitableness for domain decomposition 11/23/2016 03:03 PM
1523 GROMACS Task New Normal add missing code-paths to CUDA emulation kernel 07/11/2016 08:09 PM
3268 GROMACS Task New Normal add more Intel driver recommendations 12/26/2019 04:39 PM
2001 GROMACS Feature New Normal add MPI info to the mdrun log header 07/06/2016 05:21 PM
2682 GROMACS Task New Normal Add MSAN configuration 10/09/2018 06:28 PM
2429 GROMACS Feature New Normal Add option of periodic chain topology to pdb2gmx 03/10/2018 01:01 PM
3369 GROMACS Feature New Normal Add quote about "the truth" 02/05/2020 05:08 PM
3224 GROMACS Task New Normal add regression test case large enough to miscalculated GPU grid launch cases 12/20/2019 01:18 PM GROMACS - 2021
701 GROMACS Task New Normal Add symbol visibility macros 03/02/2019 01:46 AM GROMACS - future
3064 GROMACS Task New Normal add test for perturbed bonded forces 12/27/2019 04:22 PM GROMACS - 2021
2686 GROMACS Task New Normal add tests for gpu bonded interactions 12/27/2019 04:40 PM GROMACS - 2021
1641 GROMACS Feature New Normal Add toolchain file for Cray systems 06/06/2015 11:24 PM
3062 GROMACS Task New Normal add twin cut-off mdrun test 12/27/2019 04:22 PM GROMACS - 2021
1948 GROMACS Feature New Low add warning when non-identical GPUs are used 06/12/2017 08:45 PM
2428 GROMACS Feature New Normal Add way of selecting interactive arguments of pdb2gmx by string rather than an index 02/27/2018 06:28 PM
1139 GROMACS Feature New Normal Adding the possibility to arbitrarily evaluate different components in the energy/force term when the energy/force is calculated 07/11/2016 08:19 PM
3123 GROMACS Task New Normal address sanitizer coverage of parallelization code-paths 10/05/2019 12:32 AM
3326 GROMACS Task New Normal Allow changing task assignment 01/22/2020 09:44 AM GROMACS - 2021-refactoring
2855 GROMACS Task New Normal Allow compiling GROMACS without C compiler 01/10/2020 12:06 PM
3325 GROMACS Task New Normal Allow complete re-initialization of a simulation 01/29/2020 05:13 PM GROMACS - 2021-refactoring
2460 GROMACS Bug New Normal Allow inclusion of user libraries through CMake cache variables 03/28/2018 08:47 PM
3078 GROMACS Task New Normal Allow MD modules to register energy output fields themselves 09/06/2019 11:36 AM
2787 GROMACS Task New Normal allow passing flags to allocateDeviceBuffer 12/03/2018 01:54 PM
3277 GROMACS Feature New Normal Allow testing feature that is partly implemented 12/31/2019 12:44 PM GROMACS - 2021
2987 GROMACS Bug New Normal assess the bonded GPU task assignment default 12/20/2019 01:06 PM GROMACS - 2021
2341 GROMACS Task New Low assess the state of building and using GROMACS on Windows 07/29/2019 11:09 PM GROMACS - future
2412 GROMACS Task New Normal attempt to do better FFTW planning 03/15/2018 05:01 PM
2015 GROMACS Feature New Normal Auto recovery from dd communication error 07/28/2016 03:17 PM
2221 GROMACS Task New Normal Avoid preprocessor for SIMD functions 02/21/2018 01:43 PM
2715 GROMACS Feature New Normal Avoid requesting the user to recompile gromacs for Intel OpenCL support 12/27/2019 04:06 PM GROMACS - future
2351 GROMACS Task New Normal Avoid the SIMD module depending on non-trivial parts of Gromacs 12/14/2017 02:47 AM GROMACS - future
2478 GROMACS Task New Low avoid use of getenv in static initialization 04/13/2018 11:57 AM
2976 GROMACS Task New Normal Basic math for Multidimensional arrays 12/27/2019 04:37 PM GROMACS - 2021
2570 GROMACS Feature New Normal Better string formatting and printing 05/02/2019 12:20 PM
2983 GROMACS Task New Normal better suited data-types for bonded GPU kernels 07/11/2019 04:32 PM
2657 GROMACS Bug New Normal Biphasic tutorial 09/28/2018 10:02 AM
3443 GROMACS Bug New Normal Bonded GPU kernel performance regression with 2020 03/15/2020 08:15 PM
2695 GROMACS Task New Low bonded GPU module timing 12/27/2019 04:40 PM GROMACS - 2021
1634 GROMACS Feature New Normal Boxed Molecular Dynamics 11/04/2014 04:40 PM
2526 GROMACS Bug New Normal Bug of gmx hbond 05/30/2018 03:12 PM
2602 GROMACS Bug New Low build information gets outdated if build tree is reused 08/13/2018 09:04 PM
2555 GROMACS Bug New Low building GROMACS 2018.2 07/03/2018 11:41 PM
3379 GROMACS Feature New Normal C++ API for simulation input and output 02/28/2020 10:38 AM GROMACS - 2021-infrastructure-stable
2919 GROMACS Task New Normal C++ style guidelines for namespace use 04/15/2019 01:21 PM
1017 GROMACS Task New Normal C++ Vector/Matrix classes 07/11/2016 08:23 PM
2048 GROMACS Task New Normal C++11: CUDA dependency on general headers 09/07/2016 10:30 PM
3305 GROMACS Bug New Normal Case gives FPE with Debug build when GPU update is enabled 01/21/2020 05:44 PM
2770 GROMACS Task New Normal change branch maintenance policy 01/16/2020 05:09 PM GROMACS - 2021
3220 GROMACS Task New Normal change rolling pruning scheduling with GPU update 02/25/2020 03:41 PM GROMACS - 2021-infrastructure-stable
2672 GROMACS Task New Normal check & document execution width requirements in OpenCL 12/31/2018 11:20 AM GROMACS - future
3233 GROMACS Bug New Normal clang-format incorrectly aligning altered function arguments 12/13/2019 12:41 PM
3119 GROMACS Task New Normal clang-tidy coverage of parallelizaton codepaths 12/27/2019 04:20 PM GROMACS - 2021
3402 GROMACS Feature New Normal Clarify distinction between public API documentation and developer docs. 02/26/2020 04:16 PM GROMACS - 2021-infrastructure-stable
2375 GROMACS Task New Normal Clarify execution phases for MD simulation 04/30/2019 12:59 PM
2857 GROMACS Task New Normal Clarify recommended function specifies (constexpr, noexcept, pure) 02/04/2019 04:48 AM
2796 GROMACS Task New Low clarify what mdrun -cpt means 01/03/2019 02:09 PM
1140 GROMACS Task New Normal Class design for passing options and data 07/11/2016 08:19 PM
3000 GROMACS Bug New Normal CMake "webpage" target does not fail when it should 06/25/2019 02:43 PM
2949 GROMACS Bug New Normal cmake fails when building mdrun only 07/08/2019 10:04 AM
1827 GROMACS Bug New Low cmake multi-configuration generator support partly broken 12/11/2017 05:20 PM GROMACS - future
3166 GROMACS Bug New Normal Compilation failing on Ubuntu 19.04 with Cuda 10.1 10/19/2019 09:13 PM
3330 GROMACS Task New Normal Compile list of codepaths for testing task assignment 01/22/2020 10:03 AM GROMACS - 2021-refactoring
2958 GROMACS Bug New Normal Compiling master (to become 2020) using CUDA 9.0 03/02/2020 03:57 PM GROMACS - 2020.2
2158 GROMACS Task New Normal consider adding post-submit test that runs PME with 2xNN kernels 04/19/2017 08:04 PM
2462 GROMACS Task New Normal consider adding STL misuse tests 03/23/2018 01:23 AM
2535 GROMACS Task New Normal consider compiling opencl fft kernels once 05/31/2018 01:33 PM
2909 GROMACS Task New Normal consider implementing mechanisms to ensure pair lists are not used past their max lifetime 04/03/2019 05:14 PM
3365 GROMACS Task New Low consider making GPU bonded work independent from nonbonded 03/01/2020 01:11 PM
2531 GROMACS Task New Low Consider optimizing tabulated data access on GPU 07/30/2018 12:31 PM
3194 GROMACS Task New Normal consider passing GPU dependency list to both dependency producers and consumers 11/01/2019 07:10 PM
3002 GROMACS Task New Normal consider splitting bonded work into local/nonlocal 06/25/2019 04:06 PM
2530 GROMACS Task New Normal consider using CUDA Driver API 09/23/2018 11:47 PM GROMACS - future
3181 GROMACS Task New Normal consolidate task assignment and workload data initialization 10/28/2019 02:53 PM
2713 GROMACS Feature New Normal Constant offset for external electric fields 10/28/2018 12:57 AM
2367 GROMACS Task New Normal construct pbc_simd less often 09/24/2018 11:02 PM GROMACS - future
2060 GROMACS Feature New Normal Convert enum to enum class 10/17/2016 05:27 PM
1855 GROMACS Task New Normal Convert preprocessor use so that symbols are always defined 06/28/2016 02:17 PM
2933 GROMACS Task New Normal Convert walls to a ForceProvider 04/25/2019 02:43 PM
2231 GROMACS Bug New Normal convert-tpr aborts when saving subset of the system 01/12/2018 03:52 PM
3042 GROMACS Bug New Normal core dump error in grompp command 10/09/2019 07:30 PM
2600 GROMACS Bug New High coul-lambdas turns off all coulombic interactions in system instead of the molecule specificed in the couple-moltype 08/07/2018 06:50 PM
3015 GROMACS Task New Normal Create central log handle for calls to gmx_fatal 09/06/2019 02:34 PM GROMACS - 2021-infrastructure-stable
1670 GROMACS Feature New Normal create mdrun option checking mini-tool 06/23/2016 04:06 PM
2208 GROMACS Bug New Normal cuFFT linking 06/30/2017 01:58 PM
2380 GROMACS Bug New Low cycle counter issues with separate PME rank + GPUs 01/16/2018 10:21 PM
2994 GROMACS Feature New Normal Data flow topology in gmxapi 2020 12/11/2019 11:33 AM GROMACS - 2021-infrastructure-stable
2182 GROMACS Task New Low de-duplicate code in densorder and hydorder 05/16/2017 11:29 AM
3387 GROMACS Bug New Normal Death test bug 02/20/2020 05:39 PM
1768 GROMACS Task New Normal decide future of command-line options vs env vars 11/03/2016 05:51 PM GROMACS - future
2445 GROMACS Task New Normal Decide if/how to check for incompatible user input to mdrun for bonds and vsites 03/13/2018 02:02 PM
988 GROMACS Task New Normal Definition of "public API" 08/28/2019 02:50 PM GROMACS - future
3287 GROMACS Task New Normal Deprecate make_ndx, use select instead 01/23/2020 01:16 PM
1102 GROMACS Feature New Normal Detect incompletely written itp files 06/19/2014 03:23 PM
2354 GROMACS Feature New Normal develop configuration file support for control of task layout 09/19/2018 03:01 PM GROMACS - future
3115 GROMACS Feature New Normal Device stream manager 10/04/2019 09:00 AM
2573 GROMACS Bug New High Different mdp files describing the same change yield different free energy on the same trajectory 07/19/2018 06:52 PM
3048 GROMACS Bug New Normal Dihedral parameters for N-terminal in gromos53a6 force field in the aminoacids.n.tdb file with different values in versions 4.6.7 and gromacs 2019/2016/5.1.5 07/29/2019 10:41 AM
2304 GROMACS Task New Normal Document and propose tracking mdrun heuristics 10/03/2018 09:39 PM GROMACS - future
3353 GROMACS Task New Normal Document gmx densmap output 01/23/2020 12:52 PM
3267 GROMACS Task New Normal Document tools 12/26/2019 03:20 PM GROMACS - future
3412 GROMACS Bug New Normal Domain decomposition problems with Gromacs >2018 03/06/2020 04:10 PM
1489 GROMACS Feature New Normal Don't solely rely on filename extension 04/30/2014 05:23 AM
1885 GROMACS Feature New Normal DPD Thermostat 01/26/2016 10:17 AM
2532 GROMACS Task New Normal enable queue priorities in OpenCL 05/29/2018 02:29 PM
2089 GROMACS Task New Normal Encourage code review 01/10/2017 12:03 AM
3366 GROMACS Task New Normal Enforce compability of MdModules 02/28/2020 11:20 AM
742 GROMACS Feature New Normal Enhancing the performance of the free energy code 08/26/2019 04:55 PM GROMACS - future
2360 GROMACS Bug New Low error at counter reset with PME-only rank 01/05/2018 12:43 PM GROMACS - future
2883 GROMACS Bug New Normal essentialdynamics fail with Intel MPI 03/08/2019 03:10 AM
3031 GROMACS Task New Normal evaluate the impact of particle order on PME 12/27/2019 04:29 PM GROMACS - 2021
1828 GROMACS Task New Normal Exception handling in mdrun 10/07/2015 11:36 AM
3001 GROMACS Task New Normal explore simplifying virial and shift force reduction 12/27/2019 04:30 PM GROMACS - 2021
1994 GROMACS Feature New Low explore using JIT for CUDA 07/11/2016 10:20 PM GROMACS - future
3196 GROMACS Bug New Normal ExponentialMovingAverage.DeterminesCorrectlyIfIncreasing failing 11/01/2019 11:28 PM
3356 GROMACS Task New Normal Expose setting of random seed to API 01/29/2020 06:16 PM GROMACS - 2021
3329 GROMACS Task New Normal Extend energy comparison testing framework 01/22/2020 09:51 AM GROMACS - 2021-refactoring
3013 GROMACS Task New Normal Extend logging levels in MDLogger 09/06/2019 02:34 PM GROMACS - 2021-infrastructure-stable
1972 GROMACS Feature New Normal external potential modules for refinement against experimental data 08/22/2018 05:03 PM GROMACS - future
1811 GROMACS Bug New Normal Extrae build issues 12/13/2017 03:43 AM
2924 GROMACS Bug New Normal Failing version check when reading new tpr file with older gromacs version 04/12/2019 10:52 AM
3198 GROMACS Bug New Normal Fails to build on FreeBSD with Clang since f7940fa01e8b6ef0703236b53721cca2d81b40d3 Use gmock and gtest targets from googletest-release-1.8.0 11/06/2019 12:20 PM
987 Support Platforms Feature New Normal Feature wishlist should be moved to Redmine 08/03/2012 12:22 PM
2496 GROMACS Task New Low find system xdr properly 05/02/2018 02:19 PM
3385 GROMACS Bug New Normal FindLibStdCpp.cmake - wrong sanity check for clang 03/04/2020 06:59 PM
2606 GROMACS Bug New Normal Free Energy Calculation -- Function type Fourier Dih. Not implemented in ip_pert 08/10/2018 01:48 AM
1862 GROMACS Task New Normal Fully replace t_topology by gmx_mtop_t 02/13/2019 04:53 PM
3370 GROMACS Task New High Further improvements to GPU Buffer Ops and Comms 03/04/2020 01:38 PM
1829 GROMACS Task New Normal Future of thread level parallelism 11/18/2016 05:29 PM
3307 GROMACS Feature New Normal General interface for communication between simulation ranks 01/22/2020 03:22 PM GROMACS - 2021-refactoring
2954 GROMACS Bug New Normal genion changes residue numbering 05/26/2019 12:08 AM
3378 GROMACS Feature New Normal genion usage without stdin (facilitates use in gmx python api) 02/13/2020 12:04 PM
2149 Support Platforms Bug New Normal gerrit server excessive CPU usage 04/05/2017 07:25 PM
2373 GROMACS Bug New Low gmx -nice can't work 01/04/2018 11:17 AM
3448 GROMACS Bug New Normal GMX 2020.1 - Multidir simulations can stop at different times when killed by job manager 03/23/2020 02:50 PM
1730 GROMACS Bug New Normal gmx compare does not compare all fields of a .tpr 06/12/2015 09:33 PM GROMACS - future
2568 GROMACS Bug New Low gmx editconf -rotate does not rotate the box 07/10/2018 10:27 AM GROMACS - future
3332 GROMACS Feature New Normal gmx helixorient doesn't have a -tu option to change time unit 01/22/2020 11:57 AM
2848 GROMACS Bug New Normal gmx make_ndx ignores last residue in case only CA's are present in GRO file 01/30/2019 06:16 AM
1583 GROMACS Bug New Normal gmx msd with mol flag requires excessive memory 12/18/2017 03:34 PM
1602 GROMACS Feature New Low gmx order S per slice along all 3 axes 09/22/2014 07:25 AM
2576 GROMACS Bug New Normal gmx potential -correct outputs the wrong potential 07/25/2018 02:58 PM
2427 GROMACS Bug New Normal gmx select gives syntax error for selection involving evaluating simple arithmetic expression 02/27/2018 05:15 PM
2872 GROMACS Bug New Normal gmx solvate and genion topology update 02/27/2019 10:18 AM
3202 GROMACS Bug New Low gmx solvate fails to overwrite topology file 11/13/2019 02:44 PM
2637 GROMACS Bug New High gmx solvate tears apart molecules 09/11/2018 07:43 PM
2289 GROMACS Feature New Normal gmx spatial add ability to perform over multiple reference structures 11/08/2017 12:31 AM
2133 GROMACS Task New Low gmx traj needs reform 03/07/2017 02:02 PM
3362 GROMACS Feature New Normal gmx traj: add an option to plot each component in a separate file 01/29/2020 06:18 PM
2211 GROMACS Bug New Low gmx writes normal output to stderr 03/05/2018 02:00 PM GROMACS - future
3086 GROMACS Bug New Normal gmxapi fails with MPI build of GROMACS 2020 09/25/2019 04:18 PM
2763 GROMACS Bug New Normal GMXAPI layout / grouping in development docs "modules" page 12/14/2018 12:49 PM GROMACS - future
3273 GROMACS Bug New Normal gmxapi setup.py complains too much 12/27/2019 06:42 PM GROMACS - 2021-infrastructure-stable
3132 GROMACS Task New Normal gmxapi testing support tools 10/31/2019 03:35 PM
2113 GROMACS Bug New Normal Google tests and execution order 03/05/2018 02:05 PM
2624 GROMACS Bug New Normal GPU build system not robust enough 09/05/2018 02:00 AM
3239 GROMACS Bug New Normal GPU DD direct communication with GPU update error with RF 12/14/2019 05:15 PM
2870 GROMACS Bug New Normal GPU detection error message missing from the output 03/05/2019 03:55 PM
2869 GROMACS Bug New Normal GPU detection error only issued as a note to the log 03/05/2019 04:09 PM
2217 GROMACS Bug New Low GPU emulation and separate PME ranks doesn't work properly 12/12/2017 11:50 AM
2464 GROMACS Task New Normal GPU performance goals overview 03/26/2018 10:42 AM
2967 GROMACS Feature New Normal GPU reallocateDeviceBuffer improvements 01/23/2020 12:15 PM GROMACS - 2021-refactoring
3308 GROMACS Task New Normal GPU update-constraints: Cycle counting for GPU launches 01/23/2020 11:54 AM GROMACS - 2021-infrastructure-stable
2907 GROMACS Bug New Normal Gromacs autocompletion appears to be broken with ZSH 07/16/2019 04:46 AM
1625 GROMACS Feature New Normal Gromacs Python API 03/02/2019 01:44 AM GROMACS - future
2607 GROMACS Bug New Normal Grompp becomes extremely slow when many pull groups are present 08/11/2018 08:54 AM
1688 GROMACS Feature New Low g_cluster "middle" is not exactly the same as the definition in the cited paper 04/01/2015 05:53 AM
1655 GROMACS Bug New Normal g_membed and box type 12/09/2014 01:33 PM
986 GROMACS Task New Normal Handling C++ out-of-memory errors 12/24/2014 08:42 PM GROMACS - future
2226 GROMACS Feature New Normal Harmonise commands for exit in make_ndx and distance 08/04/2017 12:24 PM
3213 GROMACS Bug New Normal Having a local residuetypes.dat for custom force field 11/21/2019 09:18 PM
2961 GROMACS Feature New Normal How should Python package find GROMACS resources under various circumstances? 12/09/2019 10:47 AM
1966 GROMACS Feature New Low Hydrogen mass repartiniong 05/25/2016 06:04 PM GROMACS - future
2435 GROMACS Task New Normal identify and note about/tune task offload in GPU-bound runs 03/02/2018 04:08 PM
2521 GROMACS Task New Normal Implement alternating PME/NB wait for OpenCL 10/15/2018 12:39 PM
1104 GROMACS Feature New Low Implement dihedral restraints 02/06/2013 07:04 PM GROMACS - future
3104 GROMACS Task New Normal implement GPU DD cycle counting 12/27/2019 04:21 PM GROMACS - 2021
3105 GROMACS Task New Normal implement GPU PME/PP comm cycle counting 12/27/2019 04:20 PM GROMACS - 2021
2469 GROMACS Task New Normal implement GPU timer reduction for reporting 03/27/2018 05:08 PM
3003 GROMACS Task New Normal implement heuristic fallback to CPU when there is too little work for GPU offload 06/25/2019 04:10 PM
2126 GROMACS Feature New Normal implement native CUDA support in CMake 10/29/2019 09:03 PM
1900 GROMACS Feature New Normal Implement some new errors in grompp 06/22/2016 05:20 PM
2175 GROMACS Task New Normal improve clang static analyzer docs further 01/04/2018 04:13 PM GROMACS - future
2009 GROMACS Task New Normal improve command-line reporting of useful things 07/26/2016 12:54 PM
1715 GROMACS Feature New Low improve cycle counting GPU sharing and multi-sim 08/03/2016 12:32 PM GROMACS - future
3138 GROMACS Feature New Normal Improve ensemble support in Context specification. 10/15/2019 03:56 PM
2697 GROMACS Task New Normal improve FFT library flavor/version reporting 12/27/2019 04:40 PM GROMACS - future
1665 GROMACS Feature New Normal improve free energy non-bonded kernel performance 08/26/2019 03:47 PM GROMACS - future
838 GROMACS Task New Normal Improve generic error reporting routines 07/11/2016 08:29 PM
2773 GROMACS Task New Normal improve GPU error handling and make such handling uniform across modules 12/20/2019 01:09 PM GROMACS - 2021
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