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# Project Tracker Status Priority Subject Assignee Updated Target version
2392GROMACSBugNewNormalmdp field 'define' does not correctly handle inputs that used to workMark Abraham01/23/2018 11:56 AMGROMACS - 2018.1
2391GROMACSTaskAcceptedNormalTPI statusBerk Hess01/23/2018 12:08 PMGROMACS - 2019
2390GROMACSBugNewNormalolder GROMACS can't build with CUDA 9.001/23/2018 02:47 PM
2389GROMACSBugNewNormalTest don't build with external libxml2 version 6Mark Abraham01/19/2018 09:23 PMGROMACS - 2018.1
2388GROMACSBugNewNormalSMT info AMD Zen lacking with native hardware detection01/20/2018 02:10 AM
2385GROMACSBugResolvedNormalPME mixed mode produces incorrect results with box scalingAleksei Iupinov01/17/2018 09:18 PMGROMACS - 2018.1
2383GROMACSTaskNewNormalAdd JSON interface to write and read filesPaul Bauer01/16/2018 02:01 PMGROMACS - future
2382GROMACSTaskNewNormalSimplify Doxygen guidelines01/13/2018 12:40 AM
2381GROMACSBugResolvedNormalCOMM removal requested for part of the system works on the whole systemBerk Hess01/18/2018 02:45 PMGROMACS - 2018.1
2380GROMACSBugNewLowcycle counter issues with separate PME rank + GPUs01/16/2018 10:21 PM
2379GROMACSTaskNewNormalcheck leftover FIXMEs in r201801/17/2018 11:59 PM
2378GROMACSBugResolvedLowGPU profiler state not reset on PME ranksSzilárd Páll01/12/2018 05:03 PMGROMACS - 2018.1
2377GROMACSBugResolvedNormalUseless spam of "No option -multi"01/17/2018 02:56 PMGROMACS - 2018.1
2376GROMACSTaskNewNormalmax_mpi_ranks has wrong name01/11/2018 08:31 PM
2375GROMACSTaskNewNormalClarify execution phases for MD simulation01/08/2018 04:12 PM
2374GROMACSBugNewNormalGPU detection claims fallback despite this clashing with command line user request01/05/2018 09:22 PM
2373GROMACSBugNewLowgmx -nice can't work01/04/2018 11:17 AM
2371GROMACSTaskNewNormalmtop searching needs reconsideration01/04/2018 11:54 AMGROMACS - future
2370GROMACSBugResolvedNormalpdb2gmx does not report why chains of residues are teminated01/10/2018 12:39 PM
2368GROMACSTaskNewNormalupdate implementation of gmx msd12/26/2017 02:00 PM
2367GROMACSTaskNewNormalconstruct pbc_simd less often12/26/2017 01:53 PMGROMACS - 2019
2362TNG trajectory libraryBugNewNormaltng_*_of_particle_nr_get() functions return wrong result for structures with multiple molecule types12/21/2017 11:51 AM
2360GROMACSBugNewLowerror at counter reset with PME-only rank01/05/2018 12:43 PMGROMACS - future
2359GROMACSTaskFix uploadedNormalr2018 docs tweaks/corrections necessary01/17/2018 04:13 PMGROMACS - 2018.1
2355GROMACSTaskNewNormalupdate bundled googletestMark Abraham01/07/2018 10:32 PMGROMACS - 2019
2354GROMACSFeatureNewNormaldevelop configuration file support for control of task layout12/21/2017 01:14 PMGROMACS - 2019
2353GROMACSTaskNewNormalimprove on relative tolerance for constructing tables12/19/2017 08:07 AMGROMACS - 2019
2351GROMACSTaskNewNormalAvoid the SIMD module depending on non-trivial parts of Gromacs12/14/2017 02:47 AMGROMACS - future
2344GROMACSTaskNewNormalAgree on standards for different types of output and log files12/12/2017 02:39 PMGROMACS - 2019
2341GROMACSTaskNewLowassess the state of building and using GROMACS on Windows12/19/2017 03:27 AMGROMACS - 2019
2310GROMACSFeatureAcceptedNormalLet mdrun dump coordinates with non-finite energy12/26/2017 06:12 AMGROMACS - 2019
2309GROMACSFeatureNewNormalImplement MiMiC QM/MM workflow in the GROMACS coreViacheslav Bolnykh01/05/2018 07:09 PMGROMACS - 2019
2308GROMACSFeatureNewNormalImplement QM/MM updates in GROMACS preprocessorViacheslav Bolnykh01/05/2018 06:19 PMGROMACS - 2019
2307GROMACSFeatureNewNormalImplememnt the QM/MM functionality in GROMACSViacheslav Bolnykh11/28/2017 05:56 PMGROMACS - 2019
2304GROMACSTaskNewNormalDocument and propose tracking mdrun heuristics 01/08/2018 11:41 PMGROMACS - 2019
2297GROMACSTaskNewNormalTransfer prallelisation information from old webpage to new onePaul Bauer11/16/2017 09:54 AM
2294GROMACSTaskNewNormalRequire identical hardware on nodes on parallel runs11/19/2017 08:54 PM
2293GROMACSBugNewLowlibraries target naming in cmake12/12/2017 02:47 PMGROMACS - 2019
2289GROMACSFeatureNewNormalgmx spatial add ability to perform over multiple reference structures11/08/2017 12:31 AM
2288GROMACSFeatureAcceptedLowgmx msd doesn't optimally handle missing input trajectory frames11/10/2017 11:03 AM
2284GROMACSTaskNewLowHwloc test unstable on Jetson TK112/11/2017 12:37 PM
2283GROMACSFeatureNewNormalForce distribution analysisBernd Doser10/27/2017 11:44 AM
2282GROMACSFeatureNewNormalDensity map toolsetChristian Blau11/08/2017 03:47 PMGROMACS - future
2281GROMACSTaskIn ProgressNormalRepresent data on regularly spaced N-dimensional grids.Christian Blau11/14/2017 03:56 PMGROMACS - 2019
2269GROMACSFeatureNewLowsupport some latest-1 versions in Jenkins testing10/11/2017 01:46 PM
2259GROMACSFeatureResolvedNormalclang CUDA compilationSzilárd Páll11/19/2017 08:56 PM
2255GROMACSBugNewNormalnstlist override stopped affecting the input parameter listing12/17/2017 08:05 AM
2254GROMACSFeatureNewNormalGPU extensions for Google Tests09/19/2017 05:01 PM
2252GROMACSBugNewLowMemory allocation failures with large page sizes during PME tuning12/14/2017 04:27 AM
2251TNG trajectory libraryBugNewNormalgit release tag for 1.8.0 missing on githubMagnus Lundborg09/15/2017 11:15 PM
2250TNG trajectory libraryBugNewNormaltng_io-configVersion.cmake: has no versionMagnus Lundborg10/23/2017 01:22 PM
2248GROMACSFeatureNewNormalLabel all SIMD functions as pure/nodiscard11/12/2017 07:31 PM
2241GROMACSBugNewLowrefdata can segfault when reading09/07/2017 11:57 AM
2240GROMACSTaskAcceptedLowGPU emulation mode support for PME missing09/16/2017 10:02 PM
2239GROMACSFeatureNewNormalsplit libgromacs into base and full12/30/2017 11:58 PM
2238GROMACSTaskIn ProgressNormalGPU emulation mode support for rolling pruning missingBerk Hess12/21/2017 03:21 PM
2233GROMACSBugNewNormalreplica exchange and -append bugged?08/25/2017 10:57 AM
2232GROMACSBugNewNormalpdb2gmx can't form special bonds with terminal patched atoms12/03/2017 01:35 PM
2231GROMACSBugNewNormalconvert-tpr aborts when saving subset of the system01/12/2018 03:52 PM
2229GROMACSFeatureNewHighFull Object Oriented Modularization of GROMACS MDRUN CodebaseMark Abraham08/11/2017 04:49 PMGROMACS - future
2226GROMACSFeatureNewNormalHarmonise commands for exit in make_ndx and distance08/04/2017 12:24 PM
2224GROMACSFeatureNewNormalProposed feature: conditional stopVedran Miletic08/02/2017 10:05 PMGROMACS - 2019
2221GROMACSTaskNewNormalAvoid preprocessor for SIMD functions08/03/2017 06:55 PM
2220GROMACSFeatureNewNormalreport relevant env var behaviour to console07/31/2017 09:40 PM
2218GROMACSFeatureFeedback wantedNormalA tiny feature: damping for umbrella pull08/16/2017 07:20 PM
2217GROMACSBugNewLowGPU emulation and separate PME ranks doesn't work properly12/12/2017 11:50 AM
2216GROMACSTaskNewNormalGROMACS SIMD acceleration: generation 3Erik Lindahl07/17/2017 06:57 PMGROMACS - future
2211GROMACSBugNewLowgmx writes normal output to stderr 07/05/2017 04:20 PMGROMACS - future
2208GROMACSBugNewNormalcuFFT linking06/30/2017 01:58 PM
2207GROMACSFeatureNewNormalsolvent excluded volume of large molecule with periodic boundary condition 06/16/2017 10:37 AM
2196GROMACSBugBlocked, need infoNormalUnexpected behavior of gmx insert-molecules with -ip option.Abhishek Acharya01/23/2018 01:30 PMGROMACS - 2016.5
2194GROMACSFeatureAcceptedLowxvg output requested as an output option in place of xpm files05/31/2017 04:26 PM
2192GROMACSBugAcceptedLowgrompp should read floats (e.g charge) from data files to double, to avoid accumulating round-off errorBerk Hess06/27/2017 11:10 PMGROMACS - 2019
2188TNG trajectory libraryFeatureResolvedHighMasses missing from TNG specificationMagnus Lundborg06/13/2017 05:08 PM
2186GROMACSFeatureNewLowPotential change for logical improvements: move control of constraints purely to the .mdpMichael Shirts05/27/2017 10:17 PMGROMACS - future
2185GROMACSTaskNewNormaladd docs on MPI + CUDA w/wo MPS05/24/2017 05:17 PM
2182GROMACSTaskNewLowde-duplicate code in densorder and hydorder05/16/2017 11:29 AM
2180Support PlatformsFeatureFix uploadedLowreleng matrices would work better with a hint for execution05/19/2017 01:02 AM
2178GROMACSTaskNewNormalMove checks for specific warnings to source repo05/12/2017 03:57 PM
2175GROMACSTaskNewNormalimprove clang static analyzer docs further01/04/2018 04:13 PMGROMACS - future
2169GROMACSTaskNewNormalremove 'continuation' mdp option05/15/2017 10:42 AMGROMACS - 2019
2168GROMACSTaskFeedback wantedNormalDesign for multiple comparisons against same test reference data05/08/2017 02:45 PMGROMACS - future
2166GROMACSTaskAcceptedNormalgmx trjconv functionality should check for mismatch between the tpr and the trajectory05/05/2017 04:32 PM
2161GROMACSTaskNewNormalupdate the way testing matrices are specifiedMark Abraham01/04/2018 04:18 PMGROMACS - 2019
2158GROMACSTaskNewNormalconsider adding post-submit test that runs PME with 2xNN kernels04/19/2017 08:04 PM
2149Support PlatformsBugNewNormalgerrit server excessive CPU usage04/05/2017 07:25 PM
2147GROMACSBugFeedback wantedNormalParrinello-Rahman barostat not properly working06/06/2017 07:53 AM
2146GROMACSTaskNewNormalsalvage documentation from old webpage12/12/2017 01:45 PMGROMACS - 2019
2141GROMACSBugFeedback wantedNormalEach new invocation of mdrun needs it's own setting to use MPI on 28 cores05/06/2017 08:03 AM
2139GROMACSFeatureNewNormalMore precise/explicit documentation conventions01/07/2018 11:54 PM
2137GROMACSFeatureNewNormalPreliminary refactoring of constraints and update machinery.Michael Shirts03/11/2017 08:32 AMGROMACS - future
2133GROMACSTaskNewLowgmx traj needs reform03/07/2017 02:02 PM
2132GROMACSFeatureNewNormalIntermediate code for xvg handling03/08/2017 05:12 PMGROMACS - future
2130GROMACSFeatureNewNormaln2t files are undocumentedMark Abraham01/23/2018 01:38 PMGROMACS - 2018.1
2128GROMACSFeatureNewNormaladd means to verify at build/run-time that source tarball is not tainted11/24/2017 07:39 PM
2126GROMACSFeatureNewNormalimplement native CUDA support in CMake02/17/2017 03:47 PM
2122GROMACSTaskNewLowStop using where()Mark Abraham12/11/2017 12:18 PMGROMACS - 2019
2118GROMACSFeatureNewLowMore verbose comments requested in header of gmx distance -oxyz02/08/2017 05:46 AM
2115GROMACSTaskNewNormaltrjconv does too many things, and combinations of them work poorly01/19/2018 04:48 PM
2113GROMACSBugNewNormalGoogle tests and execution order07/19/2017 09:17 AM
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