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# Project Tracker Status Priority Subject Assignee Updated Target version
1030 GROMACS Feature Fix uploaded Low adding -tu option to some analysis tools Rossen Apostolov 07/11/2016 08:22 PM
1303 GROMACS Feature New Normal Adding lambda dependent distance for pull code Michael Shirts 07/11/2016 08:18 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
2855 GROMACS Task New Normal Allow compiling GROMACS without C compiler 01/10/2020 12:06 PM
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
2045 GROMACS Task New Normal API design and language bindings Peter Kasson 01/29/2020 03:59 PM
3446 GROMACS Task New Normal apply maintainability updates across all GPU kernels Jonathan Vincent 03/19/2020 03:31 PM
2850 GROMACS Task In Progress Normal assess Raptor Talos for testing Szilárd Páll 02/12/2019 01:14 PM
1648 GROMACS Bug Feedback wanted Normal Atoms with zero LJ parameters but partial charges appear to cause crashes in free energy calculations when perturbed in the presence of other charges Michael Shirts 06/25/2015 06:07 AM
2482 GROMACS Bug Feedback wanted Normal Atoms/molecules in freezegrps move and system crashes 05/18/2018 07:13 PM
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
2478 GROMACS Task New Low avoid use of getenv in static initialization 04/13/2018 11:57 AM
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
1010 GROMACS Task In Progress Normal Better support for multiple AnalysisData datasets Teemu Murtola 07/11/2016 08:23 PM
2657 GROMACS Bug New Normal Biphasic tutorial 09/28/2018 10:02 AM
2818 GROMACS Task In Progress Normal bonded GPU kernel fusion Magnus Lundborg 07/03/2019 09:01 PM
3443 GROMACS Bug New Normal Bonded GPU kernel performance regression with 2020 03/15/2020 08:15 PM
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
2864 GROMACS Task New Normal Building incompatibilties Benson Muite 02/19/2019 02:00 PM
2919 GROMACS Task New Normal C++ style guidelines for namespace use 04/15/2019 01:21 PM
948 GROMACS Task New Normal C++ thread synchronization primitives Sander Pronk 07/11/2016 08:24 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
2859 GROMACS Task Resolved Normal Change ArrayRef iterator type from pointer to std::iterator 06/26/2020 06:15 PM
3233 GROMACS Bug New Normal clang-format incorrectly aligning altered function arguments 12/13/2019 12:41 PM
3179 GROMACS Feature New Normal Clarify access to parallel data outputs Eric Irrgang 10/26/2019 12:23 PM
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
3249 GROMACS Bug In Progress Low cmake bad tests for avx512 on AMD Erik Lindahl 02/26/2020 05:00 PM
2949 GROMACS Bug New Normal cmake fails when building mdrun only 07/08/2019 10:04 AM
1963 GROMACS Task New Low collect examples of systems where users tried to do something that performed badly Mark Abraham 08/09/2016 07:30 AM
3413 GROMACS Bug Feedback wanted Normal COMM Removal Failure in GROMACS 2020.1 03/12/2020 02:31 PM
3166 GROMACS Bug New Normal Compilation failing on Ubuntu 19.04 with Cuda 10.1 10/19/2019 09:13 PM
2582 GROMACS Bug Blocked, need info Normal Compilation issues with CUDA V9.1.85 and both gcc5 and gcc6 Szilárd Páll 07/23/2018 07:46 PM
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
1947 GROMACS Task New Normal Consider fixing corner case in TinyXML2 Mark Abraham 04/19/2016 01:40 AM
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
3395 GROMACS Feature Feedback wanted Normal Consider scripted composition of Dockerfiles 03/16/2020 12:16 PM
3002 GROMACS Task New Normal consider splitting bonded work into local/nonlocal 06/25/2019 04:06 PM
837 Support Platforms Task Resolved Low Consider subproject organization of the Gromacs project 07/14/2014 12:07 PM
3181 GROMACS Task New Normal consolidate task assignment and workload data initialization 10/28/2019 02:53 PM
1354 GROMACS Bug New Normal Constant acceleration NEMD is broken. David van der Spoel 01/09/2019 04:42 PM
2713 GROMACS Feature New Normal Constant offset for external electric fields 10/28/2018 12:57 AM
2596 GROMACS Feature New Normal Constant potential method Benson Muite 05/10/2019 09:54 AM
3442 GROMACS Bug Accepted Normal continuing mdrun with -deffnm and pulling does not work 03/15/2020 08:33 AM
2060 GROMACS Feature New Normal Convert enum to enum class 10/17/2016 05:27 PM
3243 GROMACS Bug Feedback wanted Normal Convert GROMACS 1 OpenMP thread per rank fatal error into a warning 12/27/2019 10:31 AM
3201 GROMACS Task In Progress Normal Convert mdp parameters to key value tree 11/06/2019 06:06 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
3445 GROMACS Task New Normal create heuristic for c_skipNeutralAtoms Jonathan Vincent 03/17/2020 12:12 PM
1670 GROMACS Feature New Normal create mdrun option checking mini-tool 06/23/2016 04:06 PM
1422 GROMACS Feature New Normal CSH angle incorrect with GROMOS force field and virtual sites David van der Spoel 06/12/2014 12:01 AM
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
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
1653 GROMACS Feature New Normal Decide how to represent multiple lambda states in the .top file and how to parse them Michael Shirts 06/05/2018 03:58 PM
1652 GROMACS Feature New Normal Decide how to represent multiple lambda states internally Michael Shirts 06/05/2018 03:58 PM
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
921 GROMACS Feature Blocked, need info Normal Default index groups and selections 07/11/2016 08:27 PM
3287 GROMACS Task New Normal Deprecate make_ndx, use select instead 01/23/2020 01:16 PM
3101 GROMACS Bug Blocked, need info Normal detect compilation failed Erik Lindahl 12/27/2019 10:52 AM
1102 GROMACS Feature New Normal Detect incompletely written itp files 06/19/2014 03:23 PM
1323 GROMACS Task New Normal determine future of existing tools for David van der Spoel 12/04/2018 11:53 AM
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
3289 GROMACS Task New Normal Distinguish identifying and non-identifying inputs to API operations. Eric Irrgang 01/10/2020 11:30 AM
3353 GROMACS Task New Normal Document gmx densmap output 01/23/2020 12:52 PM
1731 Support Platforms Bug In Progress Normal document jenkins configuration and set up means to track changes 05/31/2017 06:13 PM
1967 Support Platforms Bug Resolved Normal Documentation pages generated by Jenkins do not render properly 08/27/2016 02:04 AM
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
1627 GROMACS Feature In Progress Normal DPD integrator 07/11/2016 08:08 PM
1885 GROMACS Feature New Normal DPD Thermostat 01/26/2016 10:17 AM
1658 GROMACS Feature New Normal Electrostatics treatment for multiple lambda sites Berk Hess 07/11/2016 08:05 PM
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
3055 GROMACS Bug Feedback wanted Normal Error in gmx xpm2ps 08/22/2019 03:27 PM
3058 GROMACS Bug Feedback wanted Normal Error when using a large PME grid on a GPU 09/04/2019 07:26 PM
2883 GROMACS Bug New Normal essentialdynamics fail with Intel MPI 03/08/2019 03:10 AM
2882 GROMACS Task New Normal evaluate different storage layouts for GPU coordinates/changes/forces Szilárd Páll 03/07/2019 06:21 PM
2853 GROMACS Bug New Normal EwaldUnitTests segfault on armv7hl with gcc-9.0.1 Paul Bauer 02/04/2019 05:34 PM
1828 GROMACS Task New Normal Exception handling in mdrun 10/07/2015 11:36 AM
1849 GROMACS Feature New Normal expanded ensemble -- Adaptive Integration Method Christopher Mirabzadeh 07/11/2016 08:01 PM
1246 GROMACS Task New Normal expanded ensemble .tpr cannot be rerun Michael Shirts 06/19/2015 01:56 PM
3196 GROMACS Bug New Normal ExponentialMovingAverage.DeterminesCorrectlyIfIncreasing failing 11/01/2019 11:28 PM
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
2283 GROMACS Feature New Normal Force distribution analysis Bernd Doser 10/27/2017 11:44 AM
2606 GROMACS Bug New Normal Free Energy Calculation -- Function type Fourier Dih. Not implemented in ip_pert 08/10/2018 01:48 AM
3075 GROMACS Bug New Normal Frozen atoms are moving Erik Lindahl 12/27/2019 10:51 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
3066 GROMACS Bug New Normal Gauss transform and density fit classes should operate on real values instead of float Christian Blau 08/26/2019 11:53 AM
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
1551 Support Platforms Bug Feedback wanted Normal git index.lock issue 05/31/2017 05:37 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
1667 GROMACS Bug New Normal gmx convert-tpr writes wrong number of mol in output tpr David van der Spoel 06/27/2016 08:29 PM
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
2288 GROMACS Feature Accepted Low gmx msd doesn't optimally handle missing input trajectory frames 11/10/2017 11:03 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
2166 GROMACS Task Accepted Normal gmx trjconv functionality should check for mismatch between the tpr and the trajectory 05/05/2017 04:32 PM
3086 GROMACS Bug New Normal gmxapi fails with MPI build of GROMACS 2020 09/25/2019 04:18 PM
3139 GROMACS Task New Normal gmxapi Futures should be subscribable Eric Irrgang 10/15/2019 03:56 PM
3134 GROMACS Feature Feedback wanted Normal gmxapi Python exception names may need improvement Eric Irrgang 10/13/2019 01:50 PM
3132 GROMACS Task New Normal gmxapi testing support tools 10/31/2019 03:35 PM
2764 GROMACS Task New Normal gmxapi version updates for post release-2019 Eric Irrgang 11/21/2018 12:53 PM
2628 GROMACS Bug Resolved Normal GMXRC removes trailing colon from existing MANPATH 11/02/2020 11:45 AM
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
2915 GROMACS Feature In Progress High GPU direct communications 02/14/2020 12:48 PM
2217 GROMACS Bug New Low GPU emulation and separate PME ranks doesn't work properly 12/12/2017 11:50 AM
2240 GROMACS Task Accepted Low GPU emulation mode support for PME missing 09/16/2017 10:02 PM
2238 GROMACS Task In Progress Normal GPU emulation mode support for rolling pruning missing Berk Hess 12/21/2017 03:21 PM
2254 GROMACS Feature Resolved Normal GPU extensions for Google Tests 10/06/2020 12:15 PM
2464 GROMACS Task New Normal GPU performance goals overview 03/26/2018 10:42 AM
2907 GROMACS Bug New Normal Gromacs autocompletion appears to be broken with ZSH 07/16/2019 04:46 AM
2607 GROMACS Bug New Normal Grompp becomes extremely slow when many pull groups are present 08/11/2018 08:54 AM
1481 GROMACS Bug New Low g_chi output file chi.log reports atomic definitions for phi and psi that do not correspond to the angles output in the .xvg files David van der Spoel 06/12/2014 01:37 PM
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
1498 GROMACS Feature New Low g_dipoles does not work properly with ionic systems David van der Spoel 07/11/2016 08:11 PM
843 GROMACS Feature New Low g_helixorient could benefit from more documentation Erik Lindahl 05/23/2014 02:02 PM
1655 GROMACS Bug New Normal g_membed and box type 12/09/2014 01:33 PM
1618 GROMACS Bug In Progress Normal g_protonate segfaults unconditionally Erik Lindahl 08/17/2015 02:10 PM
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
1654 GROMACS Feature New Normal How to carry out movement between chemical end states in a multiple end state framework? Michael Shirts 07/11/2016 08:05 PM
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
1815 Support Platforms Task In Progress Normal implement and execute plan for new releng machinery 10/15/2016 05:37 PM
2111 GROMACS Feature In Progress Normal Implement Gaussian screening of electrostatics 02/23/2019 12:33 PM
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
1083 GROMACS Feature In Progress Normal Improve collective error/warning/note handling in mdrun 07/11/2016 08:21 PM
2009 GROMACS Task New Normal improve command-line reporting of useful things 07/26/2016 12:54 PM
3216 GROMACS Task New Normal improve CPU force reductions Szilárd Páll 12/04/2019 09:24 PM
3138 GROMACS Feature New Normal Improve ensemble support in Context specification. 10/15/2019 03:56 PM
838 GROMACS Task New Normal Improve generic error reporting routines 07/11/2016 08:29 PM
1515 GROMACS Task New Normal improve g_bar output Szilárd Páll 07/11/2016 08:10 PM
1505 GROMACS Task New Normal improve handling of logging Mark Abraham 01/02/2019 06:06 PM
2863 GROMACS Task New Normal improve PBC handling 03/11/2019 04:28 PM
2519 GROMACS Task New High Improve/remove PME OpenCL kernel barriers 02/15/2019 06:34 PM
2792 GROMACS Task New High Improvement of PME gather and spread CUDA kernels 03/18/2020 03:57 PM
2785 GROMACS Bug New Normal Inconsistent and erroneous behaviour of trjconv when writing a partial TNG 11/30/2018 02:36 PM
1568 GROMACS Bug New Low inconsistent/incorrect threading checks and reporting in mdrun 05/25/2016 02:01 AM
2393 GROMACS Bug New Normal incorrect error message with omitted command line flag before its argument 01/24/2018 11:24 PM
2762 GROMACS Bug Blocked, need info Normal incorrect results with Ubuntu 18.04 / glibc 2.27 (?) and >20 threads 07/01/2019 11:26 PM
2585 GROMACS Feature Resolved Normal Infrastructure supporting external API 12/11/2019 12:39 PM
3028 GROMACS Bug Feedback wanted Normal install fail on Centos 6 07/15/2019 12:32 PM
2828 GROMACS Bug Feedback wanted Normal Installation issue on Power 9 system with SIMD support 01/18/2019 11:54 AM
2707 GROMACS Bug New Normal Installed OpenCL files include clh file from gpu_utils directory 10/30/2018 04:02 AM
3209 GROMACS Bug New Normal Interactive molecular dynamics with VMD becomes stuttering after reconnecting 11/19/2019 11:36 AM
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