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# Project Tracker Status Priority Subject Assignee Updated Target version
2956 GROMACS Feature New Normal SAXS resolution 05/17/2019 09:58 AM
2570 GROMACS Feature New Normal Better string formatting and printing 05/02/2019 12:20 PM
2375 GROMACS Task New Normal Clarify execution phases for MD simulation 04/30/2019 12:59 PM
2902 GROMACS Bug New Normal 2019.1 equilibration issue? (Intel 2018u3) 04/30/2019 08:17 AM
2931 GROMACS Feature New Normal Tables in Verlet kernels 04/29/2019 12:01 PM
2937 TNG trajectory library Bug New Normal tng_num_frames_get reports incorrect num frames 04/29/2019 11:30 AM
2930 GROMACS Feature New Normal Limited range for reference group detection in cylinder pulling 04/26/2019 05:17 PM
2933 GROMACS Task New Normal Convert walls to a ForceProvider 04/25/2019 02:43 PM
2928 GROMACS Feature New Normal Add ability to use expression "count of ATOM_EXPR" in selection statements. 04/16/2019 04:52 PM
2919 GROMACS Task New Normal C++ style guidelines for namespace use 04/15/2019 01:21 PM
2924 GROMACS Bug New Normal Failing version check when reading new tpr file with older gromacs version 04/12/2019 10:52 AM
2910 GROMACS Feature New Normal Mixed scaling for 1-4 interactions 04/10/2019 10:13 PM
2897 GROMACS Bug New Normal rotation/flex2 can still fail on cpu-only run on OpenCL build 04/04/2019 06:24 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
2702 GROMACS Bug Accepted Normal PME gather reduction race in OpenCL (and CUDA) 03/28/2019 03:14 PM
2898 GROMACS Task New Low Naming common variables 03/26/2019 11:46 PM
2863 GROMACS Task New Normal improve PBC handling 03/11/2019 04:28 PM
2883 GROMACS Bug New Normal essentialdynamics fail with Intel MPI 03/08/2019 03:10 AM
2869 GROMACS Bug New Normal GPU detection error only issued as a note to the log 03/05/2019 04:09 PM
2870 GROMACS Bug New Normal GPU detection error message missing from the output 03/05/2019 03:55 PM
701 GROMACS Task New Normal Add symbol visibility macros 03/02/2019 01:46 AM GROMACS - future
1625 GROMACS Feature New Normal Gromacs Python API 03/02/2019 01:44 AM GROMACS - future
2068 GROMACS Feature New Normal Access to low level classes 03/02/2019 01:37 AM GROMACS - future
2873 GROMACS Bug New Normal Simple way to get last frame from trajectory 02/28/2019 11:14 PM
2872 GROMACS Bug New Normal gmx solvate and genion topology update 02/27/2019 10:18 AM
2111 GROMACS Feature In Progress Normal Implement Gaussian screening of electrostatics 02/23/2019 12:33 PM
2519 GROMACS Task New High Improve/remove PME OpenCL kernel barriers 02/15/2019 06:34 PM
1862 GROMACS Task New Normal Fully replace t_topology by gmx_mtop_t 02/13/2019 04:53 PM
2859 GROMACS Task Fix uploaded Normal Change ArrayRef iterator type from pointer to std::iterator 02/08/2019 11:00 PM
2860 GROMACS Feature New Normal Option for outputting min/max coordinates in gmx traj 02/08/2019 12:35 AM
2835 GROMACS Task New Normal Matrix class constraint to upper or lower triangle 02/07/2019 02:44 PM
2248 GROMACS Feature New Normal Label all SIMD functions as pure/nodiscard 02/04/2019 04:49 AM
2857 GROMACS Task New Normal Clarify recommended function specifies (constexpr, noexcept, pure) 02/04/2019 04:48 AM
2846 GROMACS Feature New Low Set rpath in FindLibStdCpp.cmake 02/02/2019 08:09 AM
2852 GROMACS Bug New Low the in-tree regressiontest download can get out of sync with code 01/30/2019 03:58 PM
2851 Support Platforms Task New Normal uninstall redmine checklist plugin 01/30/2019 03:33 PM
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
2840 GROMACS Feature New Normal Test that functionality does not compile that is not supposed to. 01/25/2019 02:35 PM GROMACS - future
2828 GROMACS Bug Feedback wanted Normal Installation issue on Power 9 system with SIMD support 01/18/2019 11:54 AM
951 GROMACS Feature New Normal Multiple versions of Gromacs (e.g., single and double) in the same library/binary 01/07/2019 02:10 AM GROMACS - future
2239 GROMACS Feature New Normal split libgromacs into base and full 01/07/2019 01:47 AM
2788 GROMACS Bug New Normal PME will not run on AMD GPU with NVidia GPU present 01/03/2019 02:24 PM
2796 GROMACS Task New Low clarify what mdrun -cpt means 01/03/2019 02:09 PM
2672 GROMACS Task New Normal check & document execution width requirements in OpenCL 12/31/2018 11:20 AM GROMACS - future
2650 GROMACS Task New Normal revise OpenCL stack recommendations 12/31/2018 11:19 AM GROMACS - future
2528 GROMACS Task New Normal PME GPU tuning 12/31/2018 11:18 AM GROMACS - future
2693 GROMACS Bug New Normal Several memory leaks in mdrun 12/18/2018 04:22 AM GROMACS - future
2649 GROMACS Bug New Normal Virial calculation necessary for correct energy calculation on GPU 12/17/2018 02:32 PM GROMACS - future
2468 GROMACS Bug New Low incorrect GPU timing reported with OpenCL and domain decomposition 12/17/2018 01:28 PM GROMACS - future
2763 GROMACS Bug New Normal GMXAPI layout / grouping in development docs "modules" page 12/14/2018 12:49 PM GROMACS - future
2674 GROMACS Task Accepted Normal Improve domain decomposition for bilayer systems 12/07/2018 04:03 PM GROMACS - future
2787 GROMACS Task New Normal allow passing flags to allocateDeviceBuffer 12/03/2018 01:54 PM
2632 GROMACS Task New Low make sure cmake defines proper hwloc versionc with cross-compilation enabled 12/03/2018 01:35 PM GROMACS - future
1879 GROMACS Task In Progress Low make the GROMACS OpenCL kernel work on Gallium 11/30/2018 05:46 PM GROMACS - future
2785 GROMACS Bug New Normal Inconsistent and erroneous behaviour of trjconv when writing a partial TNG 11/30/2018 02:36 PM
2761 GROMACS Feature New Low lincs-order 4 is too conservative for some force fields 11/16/2018 09:55 AM
2758 GROMACS Task New Low Modernize genconf 11/15/2018 07:38 AM GROMACS - future
2739 GROMACS Feature New Normal Parallel continuous tempering and enhanced sampling feature 11/13/2018 11:36 PM
2065 GROMACS Bug New Normal thread-MPI internal errors 11/08/2018 03:43 PM
2527 GROMACS Task New Normal Rename GpuEventSynchronizer to something more fitting (after mergin PME OpenCL) 10/30/2018 04:06 AM GROMACS - future
2707 GROMACS Bug New Normal Installed OpenCL files include clh file from gpu_utils directory 10/30/2018 04:02 AM
2713 GROMACS Feature New Normal Constant offset for external electric fields 10/28/2018 12:57 AM
2587 GROMACS Feature In Progress Normal Provide Context (e.g. to runner code) to manage client and runtime environment 10/15/2018 03:34 PM
2598 GROMACS Bug New Normal Tools using read_next_x cannot read TNG files with sanitzers 10/15/2018 01:16 PM GROMACS - future
2521 GROMACS Task New Normal Implement alternating PME/NB wait for OpenCL 10/15/2018 12:39 PM
1919 GROMACS Bug Accepted Normal static linking issues cause by hwloc support 10/12/2018 10:49 PM GROMACS - future
2682 GROMACS Task New Normal Add MSAN configuration 10/09/2018 06:28 PM
1511 GROMACS Feature Accepted Normal add PDBx (ie mmcif) support 10/05/2018 07:14 PM
2670 GROMACS Task New Low remove old/backward compatibility OpenCL support from releng 10/04/2018 06:06 PM
2426 GROMACS Feature In Progress Normal Trajectory analysis tool for functional mode analysis by partial least squares fitting (PLS-FMA) 10/03/2018 11:31 PM GROMACS - future
2310 GROMACS Feature Accepted Low Let mdrun dump coordinates with non-finite energy 10/03/2018 09:47 PM GROMACS - future
2304 GROMACS Task New Normal Document and propose tracking mdrun heuristics 10/03/2018 09:39 PM GROMACS - future
2115 GROMACS Task New Normal trjconv does too many things, and combinations of them work poorly 10/02/2018 09:04 AM
2645 GROMACS Bug New Normal Security 09/28/2018 01:16 PM
2657 GROMACS Bug New Normal Biphasic tutorial 09/28/2018 10:02 AM
2367 GROMACS Task New Normal construct pbc_simd less often 09/24/2018 11:02 PM GROMACS - future
2608 GROMACS Task New Normal Remove code duplication between OpenCL and CUDA 09/24/2018 12:47 PM
2530 GROMACS Task New Normal consider using CUDA Driver API 09/23/2018 11:47 PM GROMACS - future
2354 GROMACS Feature New Normal develop configuration file support for control of task layout 09/19/2018 03:01 PM GROMACS - future
2616 GROMACS Task New Normal Model for MD state 09/14/2018 05:12 PM
2643 GROMACS Feature New Low mdp options and/or docs for anisotropic aspects of implementations 09/12/2018 02:23 PM
2637 GROMACS Bug New High gmx solvate tears apart molecules 09/11/2018 07:43 PM
2580 GROMACS Bug Feedback wanted High sc-coul option yields different free energy estimate on a ligand with zero partial charge 09/11/2018 08:10 AM
2624 GROMACS Bug New Normal GPU build system not robust enough 09/05/2018 02:00 AM
2628 GROMACS Bug Fix uploaded Normal GMXRC removes trailing colon from existing MANPATH 08/28/2018 03:13 PM
2622 GROMACS Feature New Low Reduce severity of Berendsen warning 08/23/2018 11:16 PM GROMACS - future
1972 GROMACS Feature New Normal external potential modules for refinement against experimental data 08/22/2018 05:03 PM GROMACS - future
2611 GROMACS Bug New Normal issues with gpu_utils-test with GMX_BUILD_UNITTESTS=OFF and on OSX 08/14/2018 07:03 PM
2602 GROMACS Bug New Low build information gets outdated if build tree is reused 08/13/2018 09:04 PM
2607 GROMACS Bug New Normal Grompp becomes extremely slow when many pull groups are present 08/11/2018 08:54 AM
2606 GROMACS Bug New Normal Free Energy Calculation -- Function type Fourier Dih. Not implemented in ip_pert 08/10/2018 01:48 AM
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
2531 GROMACS Task New Low Consider optimizing tabulated data access on GPU 07/30/2018 12:31 PM
2576 GROMACS Bug New Normal gmx potential -correct outputs the wrong potential 07/25/2018 02:58 PM
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
2579 GROMACS Feature New Normal Add dimensionality option to gmx trjconv -center 07/19/2018 04:53 PM GROMACS - future
2568 GROMACS Bug New Low gmx editconf -rotate does not rotate the box 07/10/2018 10:27 AM GROMACS - future
2567 GROMACS Bug New Normal make check fails at test 23 SIMD errors 07/10/2018 09:35 AM
2564 GROMACS Bug New Normal Result Summary Different For Jobs With Different Numbers of Nodes 07/05/2018 02:39 PM
2555 GROMACS Bug New Low building GROMACS 2018.2 07/03/2018 11:41 PM
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