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# Project Tracker Status Priority Subject Assignee Updated Target version
2615GROMACSFeatureNewNormalSwitch to Python308/18/2018 03:35 AMGROMACS - 2019
2614GROMACSBugFix uploadedNormalmdrun can exit with atom moved to far in DD or PME due to too small domainsBerk Hess08/17/2018 05:18 PMGROMACS - 2018.3
2613GROMACSBugFix uploadedNormalPairlist buffer set incorrectly with BDBerk Hess08/17/2018 10:43 AMGROMACS - 2018.3
2612GROMACSBugIn ProgressNormalHostAllocationPolicy shares pointers and pinning setting through shared_ptr08/15/2018 08:45 PM
2611GROMACSBugNewNormalissues with gpu_utils-test with GMX_BUILD_UNITTESTS=OFF and on OSX08/14/2018 07:03 PM
2610GROMACSFeatureNewNormalAPI status object08/14/2018 04:48 PM
2609GROMACSBugNewLowEvaluating PMF for angle rotations using gmx WHAM08/14/2018 03:15 AMGROMACS - future
2608GROMACSTaskNewNormalRemove code duplication between OpenCL and CUDA08/14/2018 09:04 AM
2607GROMACSBugNewNormalGrompp becomes extremely slow when many pull groups are present08/11/2018 08:54 AM
2606GROMACSBugNewNormalFree Energy Calculation -- Function type Fourier Dih. Not implemented in ip_pert08/10/2018 01:48 AM
2605GROMACSFeatureNewNormalLibrary access to MD runner08/09/2018 02:29 PM
2604GROMACSBugResolvedNormalgmx msd appears broken in master08/13/2018 10:15 AMGROMACS - 2019
2603GROMACSTaskNewNormalAdd ability to properly check coordinate files during testingPaul Bauer08/08/2018 05:58 PMGROMACS - 2019
2602GROMACSBugNewLowbuild information gets outdated if build tree is reused08/13/2018 09:04 PM
2601GROMACSFeatureNewNormalFree energy calculations, soft-core potentialVytautas Gapsys08/08/2018 03:32 PMGROMACS - future
2600GROMACSBugNewHighcoul-lambdas turns off all coulombic interactions in system instead of the molecule specificed in the couple-moltype08/07/2018 06:50 PM
2599GROMACSBugNewNormaldo_dssp works incorrectly with unknown residuesDavid van der Spoel08/13/2018 04:18 PMGROMACS - 2016.6
2598GROMACSBugNewNormalTools using read_next_x cannot read TNG files with sanitzers08/07/2018 05:21 PMGROMACS - 2019
2597GROMACSFeatureNewNormalgmx cluster improuvementDavid van der Spoel08/13/2018 04:19 PMGROMACS - 2016.6
2596GROMACSFeatureNewNormalConstant potential methodBenson Muite08/09/2018 03:50 PM
2595GROMACSTaskNewNormalReusable Utilities for SchedulesPrashanth Kanduri08/03/2018 10:50 AMGROMACS - future
2594GROMACSFeatureNewNormalMulti-level GMX APIPrashanth Kanduri08/02/2018 05:41 PMGROMACS - future
2592GROMACSFeatureResolvedNormalAllow compile caching with ccache08/09/2018 10:40 AM
2590GROMACSTaskNewNormalEssential Dynamics as module providing forcesChristian Blau08/10/2018 07:46 AMGROMACS - future
2589GROMACSBugNewNormalregressiontests/kernel coredumps on ppc64 (f29)07/25/2018 05:20 PM
2587GROMACSFeatureNewNormalProvide Context (e.g. to runner code) to manage client and runtime environment08/09/2018 01:20 PM
2586GROMACSFeatureNewNormalVersioned libgmxapi target for build, install, headers, docs08/09/2018 01:21 PM
2585GROMACSFeatureNewNormalInfrastructure supporting external API08/19/2018 07:29 PM
2584GROMACSBugAcceptedNormalregressiontests/complex fails on i68608/08/2018 05:18 PMGROMACS - 2018.3
2582GROMACSBugBlocked, need infoNormalCompilation issues with CUDA V9.1.85 and both gcc5 and gcc6 Szilárd Páll07/23/2018 07:46 PM
2581GROMACSFeatureNewNormalUser interface for hybrid Monte Carlo07/20/2018 03:41 PMGROMACS - 2019
2580GROMACSBugNewHighsc-coul option yields different free energy estimate on a ligand with zero partial charge07/19/2018 06:49 PM
2579GROMACSFeatureNewNormalAdd dimensionality option to gmx trjconv -center07/19/2018 04:53 PMGROMACS - future
2578GROMACSBugFeedback wantedNormalwith PME on GPU, EM setup does not propagate state->x pinning settingsMark Abraham08/16/2018 05:36 PMGROMACS - 2018.3
2577GROMACSBugNewHighpdb2gmx chainsep is brokenJoe Jordan08/08/2018 08:40 PMGROMACS - 2019
2576GROMACSBugNewNormalgmx potential -correct outputs the wrong potential07/25/2018 02:58 PM
2574GROMACSFeatureNewNormaliForceSchedule AbstractionPrashanth Kanduri07/25/2018 11:27 AMGROMACS - future
2573GROMACSBugNewHighDifferent mdp files describing the same change yield different free energy on the same trajectory07/19/2018 06:52 PM
2572GROMACSBugNewNormal1/viscosity output is wrong in gmx-2018.2, but OK in gmx-5.1.507/12/2018 11:18 AM
2570GROMACSFeatureNewNormalBetter string formatting and printing08/06/2018 06:43 AM
2569GROMACSTaskNewNormalannounce deprecations in GROMACS 2019Mark Abraham07/11/2018 10:52 PMGROMACS - 2019
2568GROMACSBugNewLowgmx editconf -rotate does not rotate the box07/10/2018 10:27 AMGROMACS - future
2567GROMACSBugNewNormalmake check fails at test 23 SIMD errors07/10/2018 09:35 AM
2566GROMACSTaskFeedback wantedNormalRefactor pdb2gmx into c++ framework08/05/2018 08:08 PMGROMACS - future
2564GROMACSBugNewNormalResult Summary Different For Jobs With Different Numbers of Nodes07/05/2018 02:39 PM
2563GROMACSBugNewNormalWindows 7 Compilation with GPU support07/02/2018 09:58 AM
2562GROMACSBugNewNormalClarify how to do float->int rounding08/09/2018 01:36 AM
2561GROMACSBugResolvedNormalIncorrectly getting "Enabling single compilation unit for the CUDA non-bonded module." when using Cuda 9.0 and gromacs 2018.1Szilárd Páll08/20/2018 11:07 AMGROMACS - 2018.3
2556GROMACSFeatureNewNormalmake default selections suitable for DNA and RNAMark Abraham06/20/2018 01:48 PM
2555GROMACSBugNewLowbuilding GROMACS 2018.207/03/2018 11:41 PM
2554GROMACSBugResolvedNormalwrite lowest energy coordinates fail with CGBerk Hess08/20/2018 10:30 AMGROMACS - 2018.3
2553GROMACSBugAcceptedNormalIncorrect COM velocity correction with frozen atomsBerk Hess06/12/2018 01:28 PMGROMACS - 2019
2549GROMACSBugResolvedNormalInconsistent graph PBC results with monomers connected by restraintsBerk Hess06/12/2018 12:00 PM
2548GROMACSFeatureNewLowUse metal for GPU acceleration in macOS07/12/2018 03:30 PM
2547GROMACSFeatureNewLowAdd option of averaging and obtaining error bars for AWH PMFsViveca Lindahl06/06/2018 11:31 AMGROMACS - future
2546GROMACSTaskNewNormalAdd more assertions to AWH codeViveca Lindahl06/06/2018 11:20 AMGROMACS - future
2545GROMACSFeatureNewNormalShould grompp fix periodicity of input files?David van der Spoel08/13/2018 02:06 PMGROMACS - 2019
2544GROMACSBugNewNormalgmx rmsf does not fix periodicity in reference structureDavid van der Spoel06/05/2018 02:14 PMGROMACS - 2018.3
2539GROMACSTaskResolvedNormalSupport hwloc 2.x.xKevin Boyd08/04/2018 10:30 PMGROMACS - 2019
2538GROMACSTaskNewNormalorganize more of the PME GPU code along task-specific linesMark Abraham05/31/2018 05:41 PM
2537GROMACSTaskNewNormalSimplify PME solve reductionAleksei Iupinov05/31/2018 05:14 PMGROMACS - 2019
2535GROMACSTaskNewNormalconsider compiling opencl fft kernels once05/31/2018 01:33 PM
2532GROMACSTaskNewNormalenable queue priorities in OpenCL05/29/2018 02:29 PM
2531GROMACSTaskNewLowConsider optimizing tabulated data access on GPU07/30/2018 12:31 PM
2530GROMACSTaskNewNormalconsider using CUDA Driver API05/29/2018 09:04 AMGROMACS - 2019
2529GROMACSTaskNewNormalImprove test timeouts handling05/28/2018 07:01 PMGROMACS - future
2528GROMACSTaskNewNormalPME GPU tuning05/29/2018 03:08 PMGROMACS - 2019
2527GROMACSTaskNewNormalRename GpuEventSynchronizer to something more fitting (after mergin PME OpenCL)05/28/2018 12:56 PMGROMACS - 2019
2526GROMACSBugNewNormalBug of gmx hbond05/30/2018 03:12 PM
2524GROMACSTaskNewNormalstruct alignment/packing for OpenCL host & device code05/29/2018 06:51 PMGROMACS - 2019
2522GROMACSTaskNewNormalOpenCL context duplication05/28/2018 03:13 PMGROMACS - 2019
2521GROMACSTaskNewNormalImplement alternating PME/NB wait for OpenCL05/25/2018 09:22 PM
2520GROMACSTaskNewNormalTreat OpenCL kernel width more diligently05/24/2018 06:21 PM
2519GROMACSTaskNewHighImprove/remove PME OpenCL kernel barriers05/24/2018 06:05 PM
2518GROMACSTaskNewNormalredesign task-assignment code for OpenCL05/23/2018 04:50 PMGROMACS - 2019
2516GROMACSTaskNewNormalSupport PME OpenCL execution width < 16Aleksei Iupinov05/24/2018 06:08 PM
2515GROMACSTaskNewHighclFFT RocM compatibility problem05/23/2018 12:32 PMGROMACS - 2019
2514GROMACSTaskNewNormalPME OpenCL reductions with intrinsics05/31/2018 12:27 AMGROMACS - future
2513GROMACSBugFeedback wantedNormalref_t and temperature incorrect with coulomb-type = userYu Du05/31/2018 04:05 PM
2512GROMACSBugNewNormalJob hanging after a few minutes on BlueGene/Q07/17/2018 09:19 AM
2510GROMACSFeatureIn ProgressNormalImplement update groupsBerk Hess05/22/2018 01:06 PMGROMACS - 2019
2505GROMACSTaskNewNormalconsider bumping cmake reqirement for GROMACS 2019Roland Schulz05/19/2018 07:57 PMGROMACS - 2019
2503GROMACSBugAcceptedNormalpost-submit has warningsMark Abraham05/31/2018 10:23 PM
2502GROMACSBugFix uploadedHighnonbonded interactions go missing with GPU when an empty domain goes non-empty08/10/2018 03:42 PMGROMACS - 2018.3
2501GROMACSTaskNewNormalDocumentation section on log file contentsKevin Boyd05/09/2018 08:57 PMGROMACS - 2019
2500GROMACSTaskBlocked, need infoNormaldetect and allow linking external clFFT07/30/2018 12:18 PMGROMACS - 2019
2498GROMACSTaskNewNormalOpenCL memory pinning/mapping05/18/2018 06:36 PMGROMACS - 2019
2496GROMACSTaskNewLowfind system xdr properly05/02/2018 02:19 PM
2495GROMACSTaskNewNormalreplace -noconfout with mdp optionMark Abraham04/27/2018 06:21 PMGROMACS - 2019
2492GROMACSTaskNewNormalimplement force calculation via ForceProviders containing collections of IForceProviderMark Abraham06/04/2018 10:57 PMGROMACS - 2019
2491GROMACSFeatureNewLowAllow constant bias AWH simulationsViveca Lindahl06/05/2018 10:38 PMGROMACS - future
2490GROMACSTaskNewNormalevaluate two-step communicatorsSzilárd Páll04/25/2018 02:52 PMGROMACS - 2019
2488GROMACSTaskNewNormaluse MPI non-blocking collectives to overlap pull comm04/25/2018 04:19 PM
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 Bauer05/25/2018 02:43 PM
2482GROMACSBugFeedback wantedNormalAtoms/molecules in freezegrps move and system crashes05/18/2018 07:13 PM
2481GROMACSTaskNewLowgmx check -m writes latex methods section, but has not been kept up to date04/30/2018 10:43 AMGROMACS - 2019
2480GROMACSBugNewNormalpdb2gmx does not protonate correctly for united-atom GromosMark Abraham06/13/2018 06:10 PMGROMACS - 2018.3
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
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