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# Project Tracker Status Priority Subject Assignee Updated Target version
2048 GROMACS Task New Normal C++11: CUDA dependency on general headers 09/07/2016 10:30 PM
2052 GROMACS Bug New Low trjconv does not recognize periodic molecules David van der Spoel 01/12/2018 11:05 AM
2053 GROMACS Task New Normal refine notation in GPU code 09/04/2019 01:47 PM GROMACS - 2020
2054 GROMACS Feature Accepted High PME on GPU Aleksei Iupinov 10/03/2019 09:41 PM GROMACS - 2020
2055 GROMACS Task New Low Wiki registration is broken 01/20/2017 11:31 AM
2056 GROMACS Feature New Low rename "gmx select" 10/03/2016 08:24 PM
2059 GROMACS Task In Progress Normal Separate different types of data in t_state 10/12/2018 10:36 PM GROMACS - 2020
2060 GROMACS Feature New Normal Convert enum to enum class 10/17/2016 05:27 PM
2065 GROMACS Bug New Normal thread-MPI internal errors 11/08/2018 03:43 PM
2068 GROMACS Feature New Normal Access to low level classes 03/02/2019 01:37 AM GROMACS - future
2069 GROMACS Task New Low Simple thread-parallelism inside routines 11/09/2016 06:06 PM
2070 GROMACS Feature In Progress Normal Physical validation testing Michael Shirts 10/12/2018 10:36 PM GROMACS - 2020
2071 GROMACS Task In Progress High Low accuracy default settings yield incorrect liquid densities Berk Hess 01/05/2018 03:32 PM
2080 GROMACS Feature New Normal add grompp warning for suitableness for domain decomposition 11/23/2016 03:03 PM
2084 GROMACS Task New Low MPI and stderr/log output 11/28/2016 06:37 PM
2089 GROMACS Task New Normal Encourage code review 01/10/2017 12:03 AM
2090 GROMACS Feature New Normal redirecting stdout or stderr for testing Mark Abraham 12/15/2016 03:15 AM
2092 GROMACS Task New Normal Tests running on GPU, and hardware assignment 12/19/2017 05:27 PM GROMACS - future
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
2096 Support Platforms Bug New Normal Redmine internal error with special characters 05/31/2017 08:48 PM
2097 GROMACS Feature New Low Move output of dhdl file entirely to edr, rather than having a separate text dhdl file 01/05/2017 05:21 PM GROMACS - future
2099 Support Platforms Feature New High sharing accounts/credentials 12/06/2017 08:11 PM
2101 GROMACS Feature New Low warninp could print the offending line, as well as its number 01/20/2017 03:06 PM
2107 GROMACS Task Accepted High Change to clang-format 08/02/2019 07:30 PM
2111 GROMACS Feature In Progress Normal Implement Gaussian screening of electrostatics 02/23/2019 12:33 PM
2113 GROMACS Bug New Normal Google tests and execution order 03/05/2018 02:05 PM
2115 GROMACS Task New Normal trjconv does too many things, and combinations of them work poorly 10/02/2018 09:04 AM
2118 GROMACS Feature New Low More verbose comments requested in header of gmx distance -oxyz 02/08/2017 05:46 AM
2126 GROMACS Feature New Normal implement native CUDA support in CMake 10/29/2019 09:03 PM
2132 GROMACS Feature New Normal Intermediate code for xvg handling 03/08/2017 05:12 PM GROMACS - future
2133 GROMACS Task New Low gmx traj needs reform 03/07/2017 02:02 PM
2137 GROMACS Feature New Normal Preliminary refactoring of constraints and update machinery. Michael Shirts 03/11/2017 08:32 AM GROMACS - future
2139 GROMACS Feature New Normal More precise/explicit documentation conventions 01/07/2018 11:54 PM
2147 GROMACS Bug Feedback wanted Normal Parrinello-Rahman barostat not properly working 06/06/2017 07:53 AM
2149 Support Platforms Bug New Normal gerrit server excessive CPU usage 04/05/2017 07:25 PM
2158 GROMACS Task New Normal consider adding post-submit test that runs PME with 2xNN kernels 04/19/2017 08:04 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
2168 GROMACS Task Feedback wanted Normal Design for multiple comparisons against same test reference data 05/08/2017 02:45 PM GROMACS - future
2169 GROMACS Task New Normal remove 'continuation' mdp option 10/12/2018 10:36 PM GROMACS - 2020
2175 GROMACS Task New Normal improve clang static analyzer docs further 01/04/2018 04:13 PM GROMACS - future
2178 GROMACS Task New Normal Move checks for specific warnings to source repo 05/12/2017 03:57 PM
2180 Support Platforms Feature Fix uploaded Low releng matrices would work better with a hint for execution 05/19/2017 01:02 AM
2182 GROMACS Task New Low de-duplicate code in densorder and hydorder 05/16/2017 11:29 AM
2185 GROMACS Task New Normal add docs on MPI + CUDA w/wo MPS 05/24/2017 05:17 PM
2186 GROMACS Feature New Low Potential change for logical improvements: move control of constraints purely to the .mdp Michael Shirts 11/27/2018 11:27 AM GROMACS - future
2188 TNG trajectory library Feature Resolved High Masses missing from TNG specification Magnus Lundborg 06/13/2017 05:08 PM
2192 GROMACS Bug Accepted Low grompp should read floats (e.g charge) from data files to double, to avoid accumulating round-off error Berk Hess 12/03/2018 01:25 PM GROMACS - 2020
2194 GROMACS Feature Accepted Low xvg output requested as an output option in place of xpm files 05/31/2017 04:26 PM
2207 GROMACS Feature New Normal solvent excluded volume of large molecule with periodic boundary condition 06/16/2017 10:37 AM
2208 GROMACS Bug New Normal cuFFT linking 06/30/2017 01:58 PM
2211 GROMACS Bug New Low gmx writes normal output to stderr 03/05/2018 02:00 PM GROMACS - future
2216 GROMACS Task New Normal GROMACS SIMD acceleration: generation 3 Erik Lindahl 07/17/2017 06:57 PM GROMACS - future
2217 GROMACS Bug New Low GPU emulation and separate PME ranks doesn't work properly 12/12/2017 11:50 AM
2218 GROMACS Feature Feedback wanted Normal A tiny feature: damping for umbrella pull 08/16/2017 07:20 PM
2220 GROMACS Feature New Normal report relevant env var behaviour to console 07/31/2017 09:40 PM
2221 GROMACS Task New Normal Avoid preprocessor for SIMD functions 02/21/2018 01:43 PM
2224 GROMACS Feature New Normal Proposed feature: conditional stop Vedran Miletic 09/19/2018 03:06 PM GROMACS - 2020
2226 GROMACS Feature New Normal Harmonise commands for exit in make_ndx and distance 08/04/2017 12:24 PM
2229 GROMACS Feature New High Full Object Oriented Modularization of GROMACS MDRUN Codebase Mark Abraham 08/22/2018 05:03 PM GROMACS - future
2231 GROMACS Bug New Normal convert-tpr aborts when saving subset of the system 01/12/2018 03:52 PM
2232 GROMACS Bug New Normal pdb2gmx can't form special bonds with terminal patched atoms 12/03/2017 01:35 PM
2233 GROMACS Bug Accepted Normal replica exchange and -append bugged? 03/05/2018 01:38 PM
2238 GROMACS Task In Progress Normal GPU emulation mode support for rolling pruning missing Berk Hess 12/21/2017 03:21 PM
2239 GROMACS Feature New Normal split libgromacs into base and full 01/07/2019 01:47 AM
2240 GROMACS Task Accepted Low GPU emulation mode support for PME missing 09/16/2017 10:02 PM
2241 GROMACS Bug New Low refdata can segfault when reading 09/07/2017 11:57 AM
2248 GROMACS Feature New Normal Label all SIMD functions as pure/nodiscard 02/04/2019 04:49 AM
2252 GROMACS Bug New Low Memory allocation failures with large page sizes during PME tuning 12/14/2017 04:27 AM
2254 GROMACS Feature New Normal GPU extensions for Google Tests 09/19/2017 05:01 PM
2255 GROMACS Bug New Normal nstlist override stopped affecting the input parameter listing 12/17/2017 08:05 AM
2281 GROMACS Task In Progress Normal Represent data on regularly spaced N-dimensional grids. Christian Blau 08/06/2019 08:48 AM GROMACS - 2020
2282 GROMACS Feature New Normal Density map toolset Christian Blau 03/21/2019 06:08 PM GROMACS - future
2283 GROMACS Feature New Normal Force distribution analysis Bernd Doser 10/27/2017 11:44 AM
2288 GROMACS Feature Accepted Low gmx msd doesn't optimally handle missing input trajectory frames 11/10/2017 11:03 AM
2289 GROMACS Feature New Normal gmx spatial add ability to perform over multiple reference structures 11/08/2017 12:31 AM
2294 GROMACS Task New Normal Require identical hardware on nodes on parallel runs 11/19/2017 08:54 PM
2304 GROMACS Task New Normal Document and propose tracking mdrun heuristics 10/03/2018 09:39 PM GROMACS - future
2310 GROMACS Feature Accepted Low Let mdrun dump coordinates with non-finite energy 10/03/2018 09:47 PM GROMACS - future
2341 GROMACS Task New Low assess the state of building and using GROMACS on Windows 07/29/2019 11:09 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
2353 GROMACS Task New Normal improve on relative tolerance for constructing tables 10/30/2018 04:17 AM GROMACS - 2020
2354 GROMACS Feature New Normal develop configuration file support for control of task layout 09/19/2018 03:01 PM GROMACS - future
2360 GROMACS Bug New Low error at counter reset with PME-only rank 01/05/2018 12:43 PM GROMACS - future
2362 TNG trajectory library Bug New Normal tng_*_of_particle_nr_get() functions return wrong result for structures with multiple molecule types 12/21/2017 11:51 AM
2367 GROMACS Task New Normal construct pbc_simd less often 09/24/2018 11:02 PM GROMACS - future
2368 GROMACS Task In Progress Normal update implementation of gmx msd Kevin Boyd 11/03/2018 07:43 PM GROMACS - future
2371 GROMACS Task New Normal mtop searching needs reconsideration 01/04/2018 11:54 AM GROMACS - future
2373 GROMACS Bug New Low gmx -nice can't work 01/04/2018 11:17 AM
2375 GROMACS Task New Normal Clarify execution phases for MD simulation 04/30/2019 12:59 PM
2376 GROMACS Task New Normal max_mpi_ranks has wrong name 02/10/2018 11:03 AM
2379 GROMACS Task New Normal check leftover FIXMEs in r2018 Szilárd Páll 12/31/2018 11:16 AM GROMACS - future
2380 GROMACS Bug New Low cycle counter issues with separate PME rank + GPUs 01/16/2018 10:21 PM
2382 GROMACS Task New Normal Simplify Doxygen guidelines 01/13/2018 12:40 AM
2383 GROMACS Task New Normal Add JSON interface to write and read files Paul Bauer 01/16/2018 02:01 PM GROMACS - future
2390 GROMACS Bug Feedback wanted Normal GROMACS build system should check for valid nvcc flags before use 01/30/2019 06:16 PM GROMACS - 2020
2391 GROMACS Task Accepted Normal re-enable TPI test Berk Hess 01/09/2019 05:17 PM GROMACS - 2020
2393 GROMACS Bug New Normal incorrect error message with omitted command line flag before its argument 01/24/2018 11:24 PM
2395 GROMACS Task In Progress Normal break up commrec Mark Abraham 09/19/2018 03:13 PM GROMACS - 2020
2396 GROMACS Task New Normal Refactor trajectoryanalysis module to allow handling of trajectory frame manipulation Paul Bauer 10/08/2018 07:29 PM GROMACS - 2020
2402 GROMACS Task New Normal PME kernels general performance improvements 03/26/2018 10:41 AM GROMACS - future
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