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# Project Tracker Status Priority Subject Assignee Updated Target version
2491GROMACSFeatureNewNormalAllow constant bias AWH simulationsViveca Lindahl04/25/2018 04:04 PMGROMACS - 2018.2
2490GROMACSTaskNewNormalevaluate two-step communicatorsSzilárd Páll04/25/2018 02:52 PMGROMACS - 2019
2489GROMACSBugNewLowHandle mdp-option case "awh-nsamples-update = 0"Viveca Lindahl04/25/2018 04:04 PMGROMACS - 2018.2
2488GROMACSTaskNewNormaluse MPI non-blocking collectives to overlap pull comm04/25/2018 02:28 PM
2487GROMACSBugNewNormalAWH covering detection delayed in certain casesViveca Lindahl04/25/2018 11:56 AMGROMACS - 2018.2
2486GROMACSBugFix uploadedNormalIndexing issue in the pull codeBerk Hess04/24/2018 04:38 PMGROMACS - 2018.2
2484TNG trajectory libraryBugResolvedNormalPush release tags to githubMagnus Lundborg04/19/2018 02:33 PMTNG trajectory library - version 1
2483GROMACSBugNewLowgmx dump writes mdp files that can not be parsed by gromppPaul Bauer04/19/2018 03:10 PM
2482GROMACSBugFeedback wantedNormalAtoms/molecules in freezegrps move and system crashes04/25/2018 02:36 PM
2481GROMACSTaskNewLowgmx check -m writes latex methods section, but has not been kept up to date04/17/2018 04:52 PMGROMACS - 2019
2480GROMACSBugNewNormalpdb2gmx does not protonate correctly for united-atom Gromos04/16/2018 06:19 PM
2478GROMACSTaskNewLowavoid use of getenv in static initialization04/13/2018 11:57 AM
2475GROMACSTaskNewNormalmake OpenCL 1st class-citizen in the build system04/10/2018 04:03 PMGROMACS - 2019
2474GROMACSBugNewNormalDouble free/corruption for gmx solvate when topol.tpr explicitly listed as input argument and gmx built with mpi04/17/2018 05:34 PMGROMACS - 2018.2
2473GROMACSBugNewNormalmdrun sometimes stalls due to large coordinates with no constraints04/04/2018 10:15 PM
2470GROMACSBugFeedback wantedNormalmemory leak in OpenCL runs withAleksei Iupinov04/20/2018 02:07 PMGROMACS - 2018.3
2469GROMACSTaskNewNormalimplement GPU timer reduction for reporting03/27/2018 05:08 PM
2468GROMACSBugNewLowincorrect GPU timing reported with OpenCL and domain decomposition03/28/2018 05:17 PMGROMACS - 2018.2
2466GROMACSBugNewNormalCompile error on Mac with CUDA support04/11/2018 09:57 AM
2464GROMACSTaskNewNormalGPU performance goals overview03/26/2018 10:42 AM
2463GROMACSTaskNewLowPME GPU decomposition03/26/2018 10:42 AM
2462GROMACSTaskNewNormalconsider adding STL misuse tests03/23/2018 01:23 AM
2461GROMACSTaskNewNormalExpose more info from t_atom to trajectory analysis frameworkJoe Jordan03/22/2018 03:07 PMGROMACS - future
2460GROMACSBugNewNormalAllow inclusion of user libraries through CMake cache variables03/28/2018 08:47 PM
2456GROMACSTaskNewNormalAdd a pull module external potential tests03/15/2018 03:02 PM
2454GROMACSTaskNewNormalOpenCL infrastructure improvements03/14/2018 08:51 PMGROMACS - 2019
2453GROMACSTaskNewNormalPME OpenCL porting effortAleksei Iupinov03/27/2018 01:56 PMGROMACS - 2019
2452GROMACSTaskIn ProgressNormalReduce data dependencies in mdrun algorithmsBerk Hess03/14/2018 08:47 PM
2451GROMACSFeatureNewNormalLinear virtual sites with fixed distanceDavid van der Spoel03/19/2018 09:16 AMGROMACS - 2019
2450GROMACSBugNewNormalOpenCL runtime version check missingSzilárd Páll03/14/2018 08:52 PMGROMACS - 2019
2449GROMACSTaskNewNormalinvestigate: unit tests with OpenCL consume a lot of memoryAleksei Iupinov03/14/2018 08:52 PM
2448GROMACSTaskAcceptedNormalshould mdrun -multidir permit only one directory?03/21/2018 12:10 PM
2445GROMACSTaskNewNormalDecide if/how to check for incompatible user input to mdrun for bonds and vsites03/13/2018 02:02 PM
2442GROMACSTaskNewNormalPort gmx saxs and gmx sans to c++Joe Jordan03/13/2018 11:02 AMGROMACS - future
2438GROMACSTaskIn ProgressNormalbump OpenCL requirement to 1.2Szilárd Páll03/28/2018 05:32 PMGROMACS - 2019
2435GROMACSTaskNewNormalidentify and note about/tune task offload in GPU-bound runs03/02/2018 04:08 PM
2429GROMACSFeatureNewNormalAdd option of periodic chain topology to pdb2gmx03/10/2018 01:01 PM
2428GROMACSFeatureNewNormalAdd way of selecting interactive arguments of pdb2gmx by string rather than an index02/27/2018 06:28 PM
2427GROMACSBugNewNormalgmx select gives syntax error for selection involving evaluating simple arithmetic expression02/27/2018 05:15 PM
2426GROMACSFeatureIn ProgressNormalTrajectory analysis tool for functional mode analysis by partial least squares fitting (PLS-FMA)03/21/2018 12:17 PMGROMACS - 2019
2425GROMACSTaskNewNormaltesting multisim with multiple ranks per simulationMark Abraham03/02/2018 12:42 PMGROMACS - 2019
2423GROMACSTaskNewNormalmodernize constraints codeMark Abraham04/16/2018 09:29 AMGROMACS - 2019
2422GROMACSTaskNewNormalwrite C kernel for tables in Verlet scheme02/26/2018 01:38 PM
2421GROMACSBugFix uploadedNormalEwaldUnitTests and SimdUnitTests fail on ppc64le with gcc-8.0.1Mark Abraham03/28/2018 02:59 PMGROMACS - 2018.2
2420GROMACSBugNewNormalOpenCL implementation not doing device sanity checks04/24/2018 09:29 AMGROMACS - 2018.2
2417GROMACSBugNewLowPhysical validation tests fail with default installation02/20/2018 03:20 PMGROMACS - 2019
2412GROMACSTaskNewNormalattempt to do better FFTW planning 03/15/2018 05:01 PM
2408GROMACSTaskNewNormaldevice busy error with CC 2.0 and 6.1 in the same run03/20/2018 12:52 PM
2404GROMACSBugNewNormalEnabling floating point exceptions makes some tests fail02/13/2018 11:38 AM
2402GROMACSTaskNewNormalPME kernels general performance improvements03/26/2018 10:41 AMGROMACS - future
2397GROMACSBugNewNormalDifference between single rank and multiple rank when pulling using constraints relative to rest of the systemBerk Hess02/23/2018 01:29 PMGROMACS - 2018.2
2396GROMACSTaskNewNormalRefactor trajectoryanalysis module to allow handling of trajectory frame manipulationPaul Bauer02/27/2018 03:30 PMGROMACS - 2019
2395GROMACSTaskIn ProgressNormalbreak up commrecMark Abraham03/29/2018 01:14 PMGROMACS - 2019
2393GROMACSBugNewNormalincorrect error message with omitted command line flag before its argument01/24/2018 11:24 PM
2391GROMACSTaskAcceptedNormalTPI statusBerk Hess03/05/2018 01:35 PMGROMACS - 2019
2390GROMACSBugNewNormalolder GROMACS can't build with CUDA 9.001/23/2018 02:47 PM
2389GROMACSBugNewNormalTest don't build with external tinyxml2 version 6Mark Abraham02/06/2018 04:45 PM
2383GROMACSTaskNewNormalAdd JSON interface to write and read filesPaul Bauer01/16/2018 02:01 PMGROMACS - future
2382GROMACSTaskNewNormalSimplify Doxygen guidelines01/13/2018 12:40 AM
2380GROMACSBugNewLowcycle counter issues with separate PME rank + GPUs01/16/2018 10:21 PM
2379GROMACSTaskNewNormalcheck leftover FIXMEs in r201802/10/2018 10:01 AM
2376GROMACSTaskNewNormalmax_mpi_ranks has wrong name02/10/2018 11:03 AM
2375GROMACSTaskNewNormalClarify execution phases for MD simulation01/31/2018 03:37 PM
2374GROMACSBugNewNormalGPU detection claims fallback despite this clashing with command line user requestMark Abraham04/24/2018 12:04 AMGROMACS - 2018.2
2373GROMACSBugNewLowgmx -nice can't work01/04/2018 11:17 AM
2371GROMACSTaskNewNormalmtop searching needs reconsideration01/04/2018 11:54 AMGROMACS - future
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 necessary04/11/2018 10:15 PMGROMACS - 2018.2
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
2344GROMACSTaskResolvedNormalAgree on standards for different types of output and log files04/06/2018 05:59 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 04/25/2018 02:40 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 testing03/06/2018 11:27 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 full03/06/2018 11:41 PM
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