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# Project Tracker Status Priority Subject Assignee Updated Target version
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
2390 GROMACS Bug Feedback wanted Normal GROMACS build system should check for valid nvcc flags before use 12/20/2019 12:13 PM GROMACS - 2021
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
1655 GROMACS Bug New Normal g_membed and box type 12/09/2014 01:33 PM
895 GROMACS Feature In Progress Normal g_rmsf previous frame as reference 04/29/2013 07:39 PM GROMACS - future
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
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
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
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
2674 GROMACS Task Accepted Normal Improve domain decomposition for bilayer systems 12/07/2018 04:03 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
2353 GROMACS Task New Normal improve on relative tolerance for constructing tables 12/20/2019 12:12 PM GROMACS - 2021
2863 GROMACS Task New Normal improve PBC handling 03/11/2019 04:28 PM
2997 GROMACS Task New Normal improve performance of alchemical free energy calculations 12/27/2019 04:31 PM GROMACS - 2021
1587 GROMACS Task New Normal improve the configurability of regression tests 12/20/2019 12:02 PM GROMACS - 2021
1182 GROMACS Feature New Normal improve trajectory writing to support parallel I/O 05/13/2014 10:42 AM GROMACS - future
2785 GROMACS Bug New Normal Inconsistent and erroneous behaviour of trjconv when writing a partial TNG 11/30/2018 02:36 PM
2795 GROMACS Task New Normal Incorporate regressiontests into core gromacs 12/02/2019 01:44 PM GROMACS - 2021-infrastructure-stable
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
3152 GROMACS Feature New Normal Infrastructure and patterns for expressing public interfaces 01/09/2020 05:19 PM GROMACS - 2021-infrastructure-stable
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
2132 GROMACS Feature New Normal Intermediate code for xvg handling 03/08/2017 05:12 PM GROMACS - future
3405 GROMACS Bug Accepted Normal intermitted OpenCL regressiontest failures 03/02/2020 11:01 AM
3016 GROMACS Task New Normal intermittent failure of essentialdynamics test 07/18/2019 05:23 PM
3398 GROMACS Bug New Normal Intermittent failure of non-bonded kernels when run using nvprof 02/25/2020 12:14 PM
2936 GROMACS Task New Normal introduce check that CPU-GPU transfers/assignments are made between compatible types 02/05/2020 03:57 PM GROMACS - 2021
3360 GROMACS Task New Normal investigate the future of DD dynamic load balancing with GPU offload 01/29/2020 11:23 AM
2611 GROMACS Bug New Normal issues with gpu_utils-test with GMX_BUILD_UNITTESTS=OFF and on OSX 08/14/2018 07:03 PM
1309 Support Platforms Task New Normal Jenkins verification improvements 06/01/2017 02:34 PM
2248 GROMACS Feature New Normal Label all SIMD functions as pure/nodiscard 02/04/2019 04:49 AM
2930 GROMACS Feature New Normal Limited range for reference group detection in cylinder pulling 04/26/2019 05:17 PM
3083 GROMACS Bug New Normal Listed forces tests failing on ICC19 with AVX2_256 nightly build 09/10/2019 11:56 AM
2975 GROMACS Feature New Normal LJ PME calculations on GPUs 06/12/2019 01:17 PM
2947 GROMACS Task Accepted Normal make an end to end test for membed 09/24/2019 03:22 PM GROMACS - future
2567 GROMACS Bug New Normal make check fails at test 23 SIMD errors 07/10/2018 09:35 AM
1867 GROMACS Feature New Normal make coupling implementations reversible 12/02/2015 07:43 AM
3135 GROMACS Feature New Normal Make GPU traits ino opaque types 10/14/2019 10:24 AM
2839 GROMACS Task New Normal make module and file naming consistent 01/16/2020 05:11 PM GROMACS - 2021
2475 GROMACS Task New Normal make OpenCL 1st class-citizen in the build system 12/20/2019 12:14 PM GROMACS - 2021
3357 GROMACS Task New Normal Make sure "colvars" interoperates stably and smoothly with gromacs 03/04/2020 11:25 AM
677 GROMACS Task New Normal Make sure manual uses consistent style throughout 06/19/2014 11:49 AM
3219 GROMACS Bug Resolved Normal MANPATH setting is fragile 11/02/2020 11:45 AM
2835 GROMACS Task New Normal Matrix class constraint to upper or lower triangle 02/07/2019 02:44 PM
2376 GROMACS Task New Normal max_mpi_ranks has wrong name 02/10/2018 11:03 AM
1170 GROMACS Task New Normal mdlib reorganization 11/17/2016 03:47 PM GROMACS - future
2039 GROMACS Bug New Normal mdrun -pinstride defaults are too confusing 12/13/2017 04:14 AM
2473 GROMACS Bug New Normal mdrun sometimes stalls due to large coordinates with no constraints 04/04/2018 10:15 PM
3127 GROMACS Bug New Normal mdrun-mpi-test -ntmpi 2 runs out of memory with OpenCL on Nvidia 10/09/2019 05:33 PM
3068 GROMACS Bug New Normal Misleading warning on rerun 08/26/2019 03:44 PM
3054 GROMACS Bug New Normal Missing dihedral define 08/02/2019 05:47 PM
2910 GROMACS Feature New Normal Mixed scaling for 1-4 interactions 04/10/2019 10:13 PM
2616 GROMACS Task New Normal Model for MD state 09/14/2018 05:12 PM
1221 GROMACS Feature Accepted Normal More generic position mapping for selections 06/10/2014 02:58 PM GROMACS - future
2139 GROMACS Feature New Normal More precise/explicit documentation conventions 01/07/2018 11:54 PM
2999 GROMACS Task New Normal Move all logging in core library and tools to use MDLogger 09/06/2019 02:36 PM GROMACS - 2021-infrastructure-stable
3255 GROMACS Task New Normal Move benchmarking options from mdrun to a dedicated tool 12/19/2019 01:21 PM
3229 GROMACS Task New Normal Move checkpointing to the beginning of the MD step 01/16/2020 04:31 PM GROMACS - 2021-infrastructure-stable
2178 GROMACS Task New Normal Move checks for specific warnings to source repo 05/12/2017 03:57 PM
3005 GROMACS Task New Normal Move logging in gmx preprocess to MDLogger 06/26/2019 10:01 AM
3004 GROMACS Task New Normal Move trajectory analysis logging to MDLogger 06/26/2019 09:59 AM
1745 GROMACS Task New Normal Moving to C++11 after Gromacs-5.1 06/01/2016 03:01 PM
2371 GROMACS Task New Normal mtop searching needs reconsideration 01/04/2018 11:54 AM GROMACS - future
3440 GROMACS Bug New Normal Multi-nodes run exits with error with openmpi/4.0.0 03/23/2020 02:10 PM
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
1328 GROMACS Feature Accepted Normal Names for selection positions 07/11/2016 08:15 PM
3411 GROMACS Bug New Normal Nightly master release build failure 03/06/2020 11:44 AM GROMACS - 2021-infrastructure-stable
2255 GROMACS Bug New Normal nstlist override stopped affecting the input parameter listing 12/17/2017 08:05 AM
1437 GROMACS Feature New Normal Online help formatting improvements 06/04/2015 09:20 PM GROMACS - future
2522 GROMACS Task Resolved Normal OpenCL context duplication 03/11/2020 04:15 PM GROMACS - future
1973 GROMACS Task New Normal OpenCL implementation wish list 05/27/2016 03:42 PM
2498 GROMACS Task New Normal OpenCL memory pinning/mapping 12/20/2019 12:18 PM GROMACS - future
3125 GROMACS Bug Resolved Normal OpenCL on Volta and Turing borken 02/27/2020 11:01 AM GROMACS - 2020.2
3439 GROMACS Feature New Normal Optimize successive simulation segments 03/11/2020 01:42 PM
2860 GROMACS Feature New Normal Option for outputting min/max coordinates in gmx traj 02/08/2019 12:35 AM
1202 TNG trajectory library Feature New Normal Other hash types 06/25/2013 10:02 PM TNG trajectory library - version 2
3214 GROMACS Bug New Normal Out-of-bounds, overflow and incorrect outputs in gmx spatial 11/25/2019 04:11 PM
2739 GROMACS Feature New Normal Parallel continuous tempering and enhanced sampling feature 11/13/2018 11:36 PM
2147 GROMACS Bug Feedback wanted Normal Parrinello-Rahman barostat not properly working 06/06/2017 07:53 AM
950 GROMACS Feature New Normal Path/directory/filename handling in Gromacs 07/11/2016 08:24 PM
3301 GROMACS Bug New Normal pdb2gmx adding hydrogen 01/15/2020 10:17 PM
2232 GROMACS Bug New Normal pdb2gmx can't form special bonds with terminal patched atoms 12/03/2017 01:35 PM
731 GROMACS Feature New Normal pdb2gmx should warn about missing residues when bonds are too long 06/22/2014 10:55 AM
2965 GROMACS Task In Progress Normal Performance of GPU direct communications 02/14/2020 12:38 PM GROMACS - 2021
3242 GROMACS Feature New Normal Please do not remove the -nsteps flag 03/01/2020 01:59 PM
2702 GROMACS Bug Accepted Normal PME gather reduction race in OpenCL (and CUDA) 03/28/2019 03:14 PM
2528 GROMACS Task New Normal PME GPU tuning 12/31/2018 11:18 AM GROMACS - future
2402 GROMACS Task New Normal PME kernels general performance improvements 03/26/2018 10:41 AM GROMACS - future
2514 GROMACS Task New Normal PME OpenCL reductions with intrinsics 05/31/2018 12:27 AM GROMACS - future
2788 GROMACS Bug New Normal PME will not run on AMD GPU with NVidia GPU present 01/03/2019 02:24 PM
3077 GROMACS Task Feedback wanted Normal PME/PP GPU Comms unique pointer deletion causes seg fault when CUDA calls exist in destructor 11/01/2019 06:56 PM
2891 GROMACS Feature In Progress Normal PME/PP GPU communications 02/14/2020 12:40 PM
3401 GROMACS Feature New Normal Policy and procedure for installed headers (public API) 02/26/2020 04:17 PM GROMACS - 2021-infrastructure-stable
665 GROMACS Task New Normal Port existing trajectory analysis tools to use the new framework 07/14/2014 11:29 AM GROMACS - future
2974 GROMACS Bug New Normal position-restraints regressiontest fails on intel GPU with OpenCL 02/25/2020 03:52 PM GROMACS - 2020.2
2977 GROMACS Feature New Normal print DD load balancing improvement 06/13/2019 10:56 AM
1105 Benchmark suite Feature New Normal produce a benchmark suite 09/13/2016 10:31 PM
1635 GROMACS Feature New Normal Proper Unicode support 06/18/2015 08:34 PM
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
1106 Benchmark suite Feature New Normal publish benchmark numbers 06/19/2014 12:08 PM
2018 GROMACS Feature New Normal Pulling along a line between given points 07/27/2016 09:59 AM
2896 GROMACS Feature Feedback wanted Normal Python packaging 01/16/2020 07:11 PM GROMACS - 2021-refactoring
1934 GROMACS Bug New Normal QMMM with ORCA: memory leaks, buffer overflows and much more 07/10/2016 09:26 AM
2003 GROMACS Task New Normal reconsider various simd flags 07/07/2016 11:23 PM
2518 GROMACS Task New Normal redesign task-assignment code for OpenCL 12/20/2019 12:19 PM GROMACS - future
2096 Support Platforms Bug New Normal Redmine internal error with special characters 05/31/2017 08:48 PM
3040 GROMACS Task New Normal Refactor Restraint module 07/18/2019 03:59 PM
3327 GROMACS Task New Normal Refactor workload flags 01/22/2020 09:45 AM GROMACS - 2021-refactoring
3088 GROMACS Bug New Normal Reference to theory needed for cylindrical pull geometry 09/13/2019 11:26 AM
2053 GROMACS Task New Normal refine notation in GPU code 12/20/2019 01:04 PM GROMACS - 2021
909 GROMACS Task New Normal Reimplement displacement calculation module 07/14/2014 11:30 AM GROMACS - future
2169 GROMACS Task New Normal remove 'continuation' mdp option 12/29/2019 10:31 AM GROMACS - 2021
3256 GROMACS Task New Normal Remove -nsteps option from mdrun 12/19/2019 12:12 PM
1854 GROMACS Feature New Normal Remove all cyclic dependencies 05/25/2017 08:34 AM
3274 GROMACS Bug New Normal Remove ARM NEON SIMD 12/28/2019 07:53 AM GROMACS - 2021-infrastructure-stable
2608 GROMACS Task New Normal Remove code duplication between OpenCL and CUDA 09/24/2018 12:47 PM
1925 GROMACS Task In Progress Normal remove concept of unilateral global communication 12/29/2019 10:35 AM GROMACS - 2021
1852 GROMACS Task New Normal Remove group scheme 03/03/2020 09:03 PM GROMACS - future
3252 GROMACS Task New Normal Remove support for 32 bit architectures 03/01/2020 02:05 PM
3254 GROMACS Task New Normal Remove support for generation of virtual sites to replace aromatic rings in standard residues 12/19/2019 12:13 PM
3041 GROMACS Task Resolved Normal Remove workaround for gcc bug 58265 06/19/2020 04:45 PM
1971 GROMACS Task New Normal Removing buggy features vs. keeping workflows 01/19/2018 01:36 PM GROMACS - future
2527 GROMACS Task New Normal Rename GpuEventSynchronizer to something more fitting (after mergin PME OpenCL) 10/30/2018 04:06 AM GROMACS - future
1876 GROMACS Task New Normal Reorganize vector input passed to core MD routines 06/01/2016 01:59 PM GROMACS - future
2671 GROMACS Task New Normal replace constants like M_PI 12/20/2019 01:17 PM GROMACS - future
1842 GROMACS Feature New Normal Replace XML with JSON 01/18/2018 05:12 PM
2233 GROMACS Bug Accepted Normal replica exchange and -append bugged? 03/05/2018 01:38 PM
1974 GROMACS Feature New Normal Report atom numbers and types in the error message about missed parameters 05/30/2016 09:24 AM
2220 GROMACS Feature New Normal report relevant env var behaviour to console 07/31/2017 09:40 PM
3290 GROMACS Task Resolved Normal Require CMake >= 3.12 04/14/2020 02:45 PM GROMACS - 2021-refactoring
3297 GROMACS Task Resolved Normal Require gcc > 5 04/30/2020 11:00 AM GROMACS - 2021-infrastructure-stable
2294 GROMACS Task New Normal Require identical hardware on nodes on parallel runs 11/19/2017 08:54 PM
1729 GROMACS Task New Normal Resolve whether and how to resolve "state" variables stored in .tpr 05/13/2015 10:48 AM GROMACS - future
2564 GROMACS Bug New Normal Result Summary Different For Jobs With Different Numbers of Nodes 07/05/2018 02:39 PM
1732 Support Platforms Bug New Normal review and extend jeknins tests setups, coverage 05/03/2016 05:30 AM
2650 GROMACS Task New Normal revise OpenCL stack recommendations 12/31/2018 11:19 AM GROMACS - future
2706 GROMACS Task Accepted Normal Rework classic QM/MM interface 12/02/2019 01:45 PM GROMACS - 2021-infrastructure-stable
3324 GROMACS Task New Normal Rework CMake handling of GPU code 01/22/2020 09:52 AM GROMACS - 2021-refactoring
1197 TNG trajectory library Feature New Normal Rework the molecule descriptions 03/18/2013 04:16 PM TNG trajectory library - version 2
3197 GROMACS Bug New Normal Rework usage of gitattributes and filter in source code formatting scripts 11/04/2019 12:50 PM GROMACS - 2021-infrastructure-stable
2897 GROMACS Bug New Normal rotation/flex2 can still fail on cpu-only run on OpenCL build 04/04/2019 06:24 PM
3030 GROMACS Feature New Normal RST style guidelines 07/09/2019 03:38 PM
3285 GROMACS Feature Resolved Normal Run simulations from the same tpr file with different random seeds 02/27/2020 11:22 PM GROMACS - future
2956 GROMACS Feature New Normal SAXS resolution 05/17/2019 09:58 AM
3171 GROMACS Task New Normal schedule CPU H2D force contribution in separate stream 12/20/2019 08:33 AM GROMACS - 2021-infrastructure-stable
2645 GROMACS Bug New Normal Security 09/28/2018 01:16 PM
2981 GROMACS Bug New Normal segfault in opencl build 06/18/2019 03:30 AM
1770 GROMACS Bug New Normal segmentation fault with free energy changes and multiple GPU's 07/14/2015 03:24 AM
3240 GROMACS Bug New Normal segv with GPU DD direct communication with GPU update and -dlb off 01/15/2020 06:16 PM
2059 GROMACS Task In Progress Normal Separate different types of data in t_state 12/27/2019 04:42 PM GROMACS - 2021
2710 GROMACS Feature New Normal Separate dvdl for each molecule (of couple-moltype) when running FEP 12/27/2019 04:41 PM GROMACS - 2021
3047 GROMACS Task Feedback wanted Normal Set required versions for GROMACS 2021 02/20/2020 11:42 AM
2693 GROMACS Bug New Normal Several memory leaks in mdrun 12/18/2018 04:22 AM GROMACS - future
2448 GROMACS Task Accepted Normal should mdrun -multidir permit only one directory? 03/21/2018 12:10 PM
3124 GROMACS Bug New Normal significant performance loss due to DLB auto-off when PP/PME load >1 01/28/2020 02:44 PM GROMACS - 2021
2806 GROMACS Feature New Normal SIMD algorithms for ARM SVE // nobnonded cluster and otheres 12/27/2019 03:59 PM GROMACS - 2021
2948 GROMACS Bug New Normal SIMD support detected as none on AMD R5 2500U 05/21/2019 12:58 PM
2873 GROMACS Bug New Normal Simple way to get last frame from trajectory 02/28/2019 11:14 PM
2382 GROMACS Task New Normal Simplify Doxygen guidelines 01/13/2018 12:40 AM
3374 GROMACS Feature New Normal SimulationInput abstraction 03/03/2020 05:32 PM GROMACS - 2021-refactoring
2771 GROMACS Task New Normal Size independent Hessian for normal mode analysis 12/28/2019 10:50 AM GROMACS - future
3227 GROMACS Bug New Normal solvate does not check return status of gmx_file_rename 12/04/2019 01:43 PM
2094 GROMACS Bug New Normal Solvation Consistency with MARTINI forcefield water across GROMACS versions with user-specified VDW size 01/20/2017 04:56 PM
3403 GROMACS Bug Resolved Normal solvation free energy with couple-intramol set to no 12/10/2020 02:45 PM
2207 GROMACS Feature New Normal solvent excluded volume of large molecule with periodic boundary condition 06/16/2017 10:37 AM
2978 GROMACS Bug New Normal Some suggestions about the gmx current tool 06/13/2019 12:41 PM
3177 GROMACS Feature New Normal Spack package management support 11/06/2019 06:37 PM
2992 GROMACS Task New Normal Split hw_opt in const user options and dynamic settings 12/27/2019 04:31 PM GROMACS - future
2239 GROMACS Feature New Normal split libgromacs into base and full 01/07/2019 01:47 AM
3382 GROMACS Task Accepted Normal Split up t_inputrec 02/17/2020 05:28 PM
3298 GROMACS Feature New Normal start early PP work for first dimension of halo exchange 03/01/2020 01:36 PM
3126 GROMACS Feature New Normal State propagator GPU data manager 10/09/2019 02:42 PM
1919 GROMACS Bug Accepted Normal static linking issues cause by hwloc support 10/12/2018 10:49 PM GROMACS - future
2524 GROMACS Task New Normal struct alignment/packing for OpenCL host & device code 12/20/2019 12:20 PM GROMACS - future
1836 Support Platforms Bug New Normal Support a way to retrigger part of matrix job 07/22/2017 12:30 AM
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