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# Project Tracker Status Priority Subject Assignee Updated Target version
2559GROMACSBugNewNormal"Managing long simulations" documentation error06/23/2018 12:28 PM
2557GROMACSBugNewNormalmake_gromos_rtp.py has a sytax errorLogan Dahlquist06/20/2018 10:10 PM
2556GROMACSFeatureNewNormalmake default selections suitable for DNA and RNAMark Abraham06/20/2018 01:48 PM
2555GROMACSBugNewHighbuilding GROMACS 2018.206/19/2018 05:22 PM
2554GROMACSBugNewNormalwrite lowest energy coordinates fail with CG06/15/2018 08:43 AM
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
2548GROMACSFeatureNewNormalUse metal for GPU acceleration in macOS06/06/2018 09:55 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 Spoel06/13/2018 08:54 PMGROMACS - 2018.3
2544GROMACSBugNewNormalgmx rmsf does not fix periodicity in reference structureDavid van der Spoel06/05/2018 02:14 PMGROMACS - 2018.3
2539GROMACSTaskNewNormalSupport hwloc 2.x.xKevin Boyd06/14/2018 11:39 AMGROMACS - 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
2531GROMACSTaskNewNormalConsider optimizing tabulated data access on GPU05/29/2018 02:19 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/Q06/05/2018 11:48 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
2502GROMACSBugNewNormalCUDA complex.nbnxn-ljpme-LB post-submit tests unstable05/16/2018 09:59 PM
2501GROMACSTaskNewNormalDocumentation section on log file contentsKevin Boyd05/09/2018 08:57 PMGROMACS - 2019
2500GROMACSTaskResolvedNormaldetect and allow linking external clFFT05/31/2018 04:00 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
2474GROMACSBugNewNormalDouble free/corruption for gmx solvate when topol.tpr explicitly listed as input argument and gmx built with mpi06/12/2018 10:46 PMGROMACS - 2018.3
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 decomposition06/13/2018 06:11 PMGROMACS - 2018.3
2466GROMACSBugNewNormalCompile error on Mac with CUDA support05/31/2018 03:14 PM
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 improvements05/31/2018 05:00 PMGROMACS - 2019
2453GROMACSTaskNewHighPME OpenCL porting effortAleksei Iupinov06/04/2018 06:44 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
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 Abraham06/13/2018 12:31 AMGROMACS - 2019
2422GROMACSTaskNewNormalwrite C kernel for tables in Verlet scheme02/26/2018 01:38 PM
2421GROMACSBugResolvedNormalEwaldUnitTests and SimdUnitTests fail on ppc64le with gcc-8.0.1Mark Abraham06/13/2018 12:45 AMGROMACS - 2018.3
2420GROMACSBugNewNormalOpenCL implementation not doing device sanity checks06/12/2018 10:48 PMGROMACS - 2018.3
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 Hess06/13/2018 06:11 PMGROMACS - 2018.3
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
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