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# Project Tracker Status Priority Subject Assignee Updated Target version
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
3433 GROMACS Feature New Normal Decide how to handle multisim with modular simulator Pascal Merz 03/11/2020 06:42 AM GROMACS - 2021-infrastructure-stable
2916 GROMACS Task New Normal Decide future of symtab Paul Bauer 09/06/2019 02:35 PM GROMACS - 2021-infrastructure-stable
1768 GROMACS Task New Normal decide future of command-line options vs env vars 11/03/2016 05:51 PM GROMACS - future
3387 GROMACS Bug New Normal Death test bug 02/20/2020 05:39 PM
2182 GROMACS Task New Low de-duplicate code in densorder and hydorder 05/16/2017 11:29 AM
3312 GROMACS Task In Progress Normal Data type for coordinates, xyzq data, LJ parameters data to use for GPU buffers Artem Zhmurov 03/20/2020 09:54 AM GROMACS - 2021-refactoring
2994 GROMACS Feature New Normal Data flow topology in gmxapi 2020 12/11/2019 11:33 AM GROMACS - 2021-infrastructure-stable
2380 GROMACS Bug New Low cycle counter issues with separate PME rank + GPUs 01/16/2018 10:21 PM
2208 GROMACS Bug New Normal cuFFT linking 06/30/2017 01:58 PM
1985 GROMACS Bug Fix uploaded Low CUDA build system refactoring awaiting review 12/20/2019 12:07 PM GROMACS - 2021
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
1670 GROMACS Feature New Normal create mdrun option checking mini-tool 06/23/2016 04:06 PM
3445 GROMACS Task New Normal create heuristic for c_skipNeutralAtoms Jonathan Vincent 03/17/2020 12:12 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
3117 GROMACS Feature New Normal Coulomb FEP PME on GPU Magnus Lundborg 02/17/2020 03:58 PM GROMACS - 2021-infrastructure-stable
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
3042 GROMACS Bug New Normal core dump error in grompp command 10/09/2019 07:30 PM
3133 GROMACS Task In Progress Normal Cookiecutter for sample_restraint Eric Irrgang 12/10/2019 01:59 PM GROMACS - 2021-infrastructure-stable
2231 GROMACS Bug New Normal convert-tpr aborts when saving subset of the system 01/12/2018 03:52 PM
2933 GROMACS Task New Normal Convert walls to a ForceProvider 04/25/2019 02:43 PM
1855 GROMACS Task New Normal Convert preprocessor use so that symbols are always defined 06/28/2016 02:17 PM
3201 GROMACS Task In Progress Normal Convert mdp parameters to key value tree 11/06/2019 06:06 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
2060 GROMACS Feature New Normal Convert enum to enum class 10/17/2016 05:27 PM
3371 GROMACS Feature New Normal Control FEP using AWH Magnus Lundborg 02/06/2020 02:20 PM GROMACS - 2021
3442 GROMACS Bug Accepted Normal continuing mdrun with -deffnm and pulling does not work 03/15/2020 08:33 AM
3316 GROMACS Task Accepted Normal Context and Stream manager Artem Zhmurov 01/22/2020 09:49 AM GROMACS - 2021-refactoring
2367 GROMACS Task New Normal construct pbc_simd less often 09/24/2018 11:02 PM GROMACS - future
2596 GROMACS Feature New Normal Constant potential method Benson Muite 05/10/2019 09:54 AM
2713 GROMACS Feature New Normal Constant offset for external electric fields 10/28/2018 12:57 AM
1354 GROMACS Bug New Normal Constant acceleration NEMD is broken. David van der Spoel 01/09/2019 04:42 PM
3181 GROMACS Task New Normal consolidate task assignment and workload data initialization 10/28/2019 02:53 PM
2530 GROMACS Task New Normal consider using CUDA Driver API 09/23/2018 11:47 PM GROMACS - future
3002 GROMACS Task New Normal consider splitting bonded work into local/nonlocal 06/25/2019 04:06 PM
3395 GROMACS Feature Feedback wanted Normal Consider scripted composition of Dockerfiles 03/16/2020 12:16 PM
3194 GROMACS Task New Normal consider passing GPU dependency list to both dependency producers and consumers 11/01/2019 07:10 PM
2531 GROMACS Task New Low Consider optimizing tabulated data access on GPU 07/30/2018 12:31 PM
3365 GROMACS Task New Low consider making GPU bonded work independent from nonbonded 03/01/2020 01:11 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
1947 GROMACS Task New Normal Consider fixing corner case in TinyXML2 Mark Abraham 04/19/2016 01:40 AM
2535 GROMACS Task New Normal consider compiling opencl fft kernels once 05/31/2018 01:33 PM
2462 GROMACS Task New Normal consider adding STL misuse tests 03/23/2018 01:23 AM
2158 GROMACS Task New Normal consider adding post-submit test that runs PME with 2xNN kernels 04/19/2017 08:04 PM
3021 GROMACS Feature Feedback wanted Normal Completion of docs for GPU developments 03/02/2020 03:58 PM GROMACS - 2020.2
2958 GROMACS Bug New Normal Compiling master (to become 2020) using CUDA 9.0 03/02/2020 03:57 PM GROMACS - 2020.2
3330 GROMACS Task New Normal Compile list of codepaths for testing task assignment 01/22/2020 10:03 AM GROMACS - 2021-refactoring
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
3166 GROMACS Bug New Normal Compilation failing on Ubuntu 19.04 with Cuda 10.1 10/19/2019 09:13 PM
3413 GROMACS Bug Feedback wanted Normal COMM Removal Failure in GROMACS 2020.1 03/12/2020 02:31 PM
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
1827 GROMACS Bug New Low cmake multi-configuration generator support partly broken 12/11/2017 05:20 PM GROMACS - future
2949 GROMACS Bug New Normal cmake fails when building mdrun only 07/08/2019 10:04 AM
3249 GROMACS Bug In Progress Low cmake bad tests for avx512 on AMD Erik Lindahl 02/26/2020 05:00 PM
3000 GROMACS Bug New Normal CMake "webpage" target does not fail when it should 06/25/2019 02:43 PM
1793 GROMACS Task New Normal cleanup of integration loop Mark Abraham 10/31/2018 10:49 PM GROMACS - future
3032 GROMACS Feature Feedback wanted Normal Clean up dev-manual structure 12/11/2019 11:27 AM GROMACS - 2021-infrastructure-stable
2988 GROMACS Task In Progress Low clean up and refactor code to modern standards 12/27/2019 04:37 PM GROMACS - future
3033 GROMACS Task In Progress Normal Clean up and modernize googletest bundling and usage 01/16/2020 04:50 PM GROMACS - 2021-refactoring
1140 GROMACS Task New Normal Class design for passing options and data 07/11/2016 08:19 PM
2796 GROMACS Task New Low clarify what mdrun -cpt means 01/03/2019 02:09 PM
2857 GROMACS Task New Normal Clarify recommended function specifies (constexpr, noexcept, pure) 02/04/2019 04:48 AM
2375 GROMACS Task New Normal Clarify execution phases for MD simulation 04/30/2019 12:59 PM
3402 GROMACS Feature New Normal Clarify distinction between public API documentation and developer docs. 02/26/2020 04:16 PM GROMACS - 2021-infrastructure-stable
3179 GROMACS Feature New Normal Clarify access to parallel data outputs Eric Irrgang 10/26/2019 12:23 PM
3119 GROMACS Task New Normal clang-tidy coverage of parallelizaton codepaths 12/27/2019 04:20 PM GROMACS - 2021
3233 GROMACS Bug New Normal clang-format incorrectly aligning altered function arguments 12/13/2019 12:41 PM
2379 GROMACS Task New Normal check leftover FIXMEs in r2018 Szilárd Páll 12/31/2018 11:16 AM GROMACS - future
3334 GROMACS Bug New Normal Check for DD when increasing rlist is broken Berk Hess 02/25/2020 03:28 PM GROMACS - 2020.2
2672 GROMACS Task New Normal check & document execution width requirements in OpenCL 12/31/2018 11:20 AM GROMACS - future
652 GROMACS Task Blocked, need info Normal Change selection method implementation to use C++ 04/23/2017 08:05 PM GROMACS - future
3220 GROMACS Task New Normal change rolling pruning scheduling with GPU update 02/25/2020 03:41 PM GROMACS - 2021-infrastructure-stable
2770 GROMACS Task New Normal change branch maintenance policy 01/16/2020 05:09 PM GROMACS - 2021
2859 GROMACS Task Resolved Normal Change ArrayRef iterator type from pointer to std::iterator 06/26/2020 06:15 PM
3244 GROMACS Bug In Progress Normal center of mass motion removal with position restraints can lead to artifacts Berk Hess 12/27/2019 10:40 AM GROMACS - 2021
1339 GROMACS Bug New Normal Center of mass drift with Nose-Hoover, MTTK and md-vv Michael Shirts 06/18/2015 08:53 PM GROMACS - future
3305 GROMACS Bug New Normal Case gives FPE with Debug build when GPU update is enabled 01/21/2020 05:44 PM
2048 GROMACS Task New Normal C++11: CUDA dependency on general headers 09/07/2016 10:30 PM
1017 GROMACS Task New Normal C++ Vector/Matrix classes 07/11/2016 08:23 PM
948 GROMACS Task New Normal C++ thread synchronization primitives Sander Pronk 07/11/2016 08:24 PM
2919 GROMACS Task New Normal C++ style guidelines for namespace use 04/15/2019 01:21 PM
996 GROMACS Task New Normal C++ MPI Framework Roland Schulz 07/14/2014 11:53 AM GROMACS - future
2834 GROMACS Task In Progress Normal C++ matrix classes Christian Blau 12/29/2019 10:32 AM GROMACS - 2021
3379 GROMACS Feature New Normal C++ API for simulation input and output 02/28/2020 10:38 AM GROMACS - 2021-infrastructure-stable
2864 GROMACS Task New Normal Building incompatibilties Benson Muite 02/19/2019 02:00 PM
2555 GROMACS Bug New Low building GROMACS 2018.2 07/03/2018 11:41 PM
2602 GROMACS Bug New Low build information gets outdated if build tree is reused 08/13/2018 09:04 PM
2526 GROMACS Bug New Normal Bug of gmx hbond 05/30/2018 03:12 PM
3264 GROMACS Task New Normal Break up MdrunMpiTests Paul Bauer 12/23/2019 11:44 AM GROMACS - 2021-infrastructure-stable
2395 GROMACS Task In Progress Normal break up commrec Mark Abraham 12/15/2019 11:51 AM GROMACS - 2021-infrastructure-stable
1634 GROMACS Feature New Normal Boxed Molecular Dynamics 11/04/2014 04:40 PM
2695 GROMACS Task New Low bonded GPU module timing 12/27/2019 04:40 PM GROMACS - 2021
3443 GROMACS Bug New Normal Bonded GPU kernel performance regression with 2020 03/15/2020 08:15 PM
2818 GROMACS Task In Progress Normal bonded GPU kernel fusion Magnus Lundborg 07/03/2019 09:01 PM
2675 GROMACS Task In Progress Normal bonded CUDA offload task 02/12/2020 05:54 PM GROMACS - 2021
2657 GROMACS Bug New Normal Biphasic tutorial 09/28/2018 10:02 AM
1010 GROMACS Task In Progress Normal Better support for multiple AnalysisData datasets Teemu Murtola 07/11/2016 08:23 PM
2983 GROMACS Task New Normal better suited data-types for bonded GPU kernels 07/11/2019 04:32 PM
2570 GROMACS Feature New Normal Better string formatting and printing 05/02/2019 12:20 PM
2925 GROMACS Task New Normal BasicVector addition operator yields unexpected result when adding scalar Christian Blau 12/17/2019 10:04 AM GROMACS - 2021-infrastructure-stable
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