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# Project Tracker Status Priority Subject Assignee Updated Target version
2867GROMACSBugNewHighabnormal box fluctuations on GPUs still thereBerk Hess02/22/2019 11:37 AM
2866GROMACSFeatureNewNormalAlternative non-bonded potentialsDavid van der Spoel02/21/2019 03:43 PMGROMACS - future
2865GROMACSBugNewNormalOpenCL error with mdrun02/21/2019 04:15 PM
2864GROMACSTaskNewNormalBuilding incompatibiltiesBenson Muite02/19/2019 02:00 PM
2863GROMACSTaskNewNormalimprove PBC handling02/22/2019 12:16 PM
2862GROMACSBugResolvedNormalDivision by zero in restrained dihedrals02/18/2019 09:15 AMGROMACS - 2020
2861GROMACSTaskNewNormalimport an implementation of c++17 std::optionalMark Abraham02/08/2019 10:58 PMGROMACS - 2020
2860GROMACSFeatureNewNormalOption for outputting min/max coordinates in gmx traj02/08/2019 12:35 AM
2859GROMACSTaskFix uploadedNormalChange ArrayRef iterator type from pointer to std::iterator02/08/2019 11:00 PM
2857GROMACSTaskNewNormalClarify recommended function specifies (constexpr, noexcept, pure)02/04/2019 04:48 AM
2855GROMACSTaskNewNormalAllow compiling GROMACS without C compiler01/31/2019 08:44 PM
2854GROMACSBugNewNormalOnlineHelpUnitTests segfaults on s390x with gcc-9.0.1Paul Bauer02/04/2019 11:17 AM
2853GROMACSBugNewNormalEwaldUnitTests segfault on armv7hl with gcc-9.0.1Paul Bauer02/04/2019 05:34 PM
2852GROMACSBugNewLowthe in-tree regressiontest download can get out of sync with code01/30/2019 03:58 PM
2851Support PlatformsTaskNewNormaluninstall redmine checklist plugin01/30/2019 03:33 PM
2850GROMACSTaskIn ProgressNormalassess Raptor Talos for testingSzilárd Páll02/12/2019 01:14 PM
2848GROMACSBugNewNormalgmx make_ndx ignores last residue in case only CA's are present in GRO file01/30/2019 06:16 AM
2846GROMACSFeatureNewLowSet rpath in FindLibStdCpp.cmake02/02/2019 08:09 AM
2842GROMACSTaskResolvedNormalAdd libstdc++ check02/19/2019 08:45 AM
2840GROMACSFeatureNewNormalTest that functionality does not compile that is not supposed to.01/25/2019 02:35 PMGROMACS - future
2839GROMACSTaskNewNormalmake module and file naming consistent02/04/2019 12:35 PMGROMACS - 2020
2835GROMACSTaskNewNormalMatrix class constraint to upper or lower triangle02/07/2019 02:44 PM
2834GROMACSTaskNewNormalC++ matrix classesChristian Blau01/23/2019 12:19 PMGROMACS - 2020
2833GROMACSTaskNewNormalUpdate topology datastructuresPaul Bauer02/21/2019 04:00 PMGROMACS - 2020
2832GROMACSBugNewLowPaddedVector move operations brokenMark Abraham02/12/2019 03:22 PMGROMACS - 2020
2831GROMACSTaskNewNormalBump required version numbers of infrastructure for 2020Mark Abraham01/28/2019 11:57 AMGROMACS - 2020
2829GROMACSTaskNewNormalmdrun appends when checkpoint specified by -cpi is not found02/19/2019 11:56 AMGROMACS - 2019.2
2828GROMACSBugFeedback wantedNormalInstallation issue on Power 9 system with SIMD support01/18/2019 11:54 AM
2826GROMACSTaskResolvedLowintroduce ssize free function02/07/2019 11:42 AM
2822GROMACSTaskAcceptedNormalMake nbnxn a moduleBerk Hess01/03/2019 03:07 PMGROMACS - 2020
2819GROMACSTaskIn ProgressLowfigure out latest clang + native CUDA that works on our hardware01/14/2019 01:30 PMGROMACS - 2020
2818GROMACSTaskNewNormalbonded GPU kernel fusion12/23/2018 01:46 PM
2817GROMACSFeatureAcceptedNormalGPU X/F buffer ops02/19/2019 02:03 PM
2816GROMACSFeatureNewNormalDevice-side update&constraits, buffer ops and multi-gpu commsAlan Gray02/20/2019 03:45 PMGROMACS - 2020
2806GROMACSFeatureNewNormalSIMD algorithms for ARM SVE // nobnonded cluster and otheres12/12/2018 05:52 PMGROMACS - 2020
2798GROMACSBugNewNormalDefault mpi rank number fails when there are 16 cores and 3 gpusBerk Hess12/11/2018 10:11 PMGROMACS - 2020
2796GROMACSTaskNewLowclarify what mdrun -cpt means01/03/2019 02:09 PM
2795GROMACSTaskNewNormalIncorporate regressiontests into core gromacs02/13/2019 08:17 PMGROMACS - 2020
2793GROMACSTaskNewNormalupdate performance checklistSzilárd Páll02/15/2019 09:10 AMGROMACS - 2019.2
2792GROMACSTaskNewNormalImprovement of PME gather and spread CUDA kernels01/07/2019 11:56 AM
2791GROMACSFeatureIn ProgressNormalImplement a module for lambda-dynamics simulations (lambda_site module)Thomas Ullmann02/08/2019 07:26 PMGROMACS - future
2788GROMACSBugNewNormalPME will not run on AMD GPU with NVidia GPU present01/03/2019 02:24 PM
2787GROMACSTaskNewNormalallow passing flags to allocateDeviceBuffer12/03/2018 01:54 PM
2785GROMACSBugNewNormalInconsistent and erroneous behaviour of trjconv when writing a partial TNG11/30/2018 02:36 PM
2774GROMACSFeatureNewNormalRefactor shell code into its own integratorDavid van der Spoel02/22/2019 10:22 AMGROMACS - 2020
2773GROMACSTaskNewNormalimprove GPU error handling and make such handling uniform across modules11/21/2018 10:28 AMGROMACS - 2020
2772GROMACSTaskNewNormalcheck performance on POWER902/14/2019 04:44 PMGROMACS - 2019.2
2771GROMACSTaskNewNormalSize independent Hessian for normal mode analysis12/08/2018 08:06 PMGROMACS - 2020
2770GROMACSTaskNewNormalchange branch maintenance policy11/29/2018 02:51 PMGROMACS - 2020
2767GROMACSBugNewNormalgrompp warns about md + FEP even for fully coupled states11/19/2018 11:41 AMGROMACS - 2020
2766GROMACSTaskIn ProgressNormalImprove hardware option selectionKevin Boyd12/20/2018 06:40 PMGROMACS - 2020
2764GROMACSTaskNewNormalgmxapi version updates for post release-2019Eric Irrgang11/21/2018 12:53 PM
2763GROMACSBugNewNormalGMXAPI layout / grouping in development docs "modules" page12/14/2018 12:49 PMGROMACS - future
2762GROMACSBugFeedback wantedNormalGPU isue with CUDA 1001/30/2019 06:17 PM
2761GROMACSFeatureNewLowlincs-order 4 is too conservative for some force fields11/16/2018 09:55 AM
2758GROMACSTaskNewLowModernize genconf11/15/2018 07:38 AMGROMACS - future
2756GROMACSTaskNewNormalgmxapi integration testing12/20/2018 10:24 AMGROMACS - 2020
2755GROMACSFeatureNewLowmd5 sums and sha256, sha512 hashesBenson Muite02/19/2019 11:00 PM
2754GROMACSBugNewNormalSimulated Tempering seems to be brokenMichael Shirts02/05/2019 03:58 PM
2752GROMACSBugFeedback wantedLowMemory usage when reading 2019-beta2 .tpr-files with trjconv from version 2018.3Mark Abraham02/19/2019 11:55 AMGROMACS - 2019.2
2740GROMACSBugNewNormalmdrun reports incorrect error with -bonded gpu without gpuMark Abraham11/07/2018 01:59 PM
2739GROMACSFeatureNewNormalParallel continuous tempering and enhanced sampling feature11/13/2018 11:36 PM
2737GROMACSBugFeedback wantedLowAMD OpenCl failes release build in complex testsSzilárd Páll02/15/2019 10:04 AMGROMACS - 2019.2
2735GROMACSTaskNewNormalAllow gmx_genrestr to write correct position restraints for molecules after the first moleculeJoe Jordan11/09/2018 12:19 PMGROMACS - 2020
2734GROMACSBugResolvedNormalregressiontests/kernel core dumps on ppc64lePaul Bauer02/19/2019 06:45 PMGROMACS - 2019.2
2733GROMACSBugBlocked, need infoNormalMdrunUtilityMpiUnitTests timesout on i686 and armv7hl with OpenMPI 2.1.5Paul Bauer11/08/2018 04:27 PM
2730GROMACSTaskNewNormalAdd tests for gmx_genionJoe Jordan11/02/2018 06:42 PMGROMACS - 2020
2728GROMACSBugNewNormalFix NB kernel picking11/02/2018 03:51 PMGROMACS - 2020
2727GROMACSTaskIn ProgressLowMove non-analysis functions out of gmxana01/20/2019 07:48 PMGROMACS - 2020
2723GROMACSTaskNewNormalUpdate mdrun-performance.rst to clearly express the nature of taskJoe Jordan02/14/2019 04:43 PMGROMACS - 2019.2
2722GROMACSBugNewNormalgmxapi may over-manage RPATHMark Abraham12/17/2018 01:31 PMGROMACS - 2020
2719GROMACSBugNewNormalPME broken with Intel OpenCL on OSX11/07/2018 04:31 PM
2715GROMACSFeatureNewNormalAvoid requesting the user to recompile gromacs for Intel OpenCL support10/31/2018 12:16 PMGROMACS - 2020
2713GROMACSFeatureNewNormalConstant offset for external electric fields10/28/2018 12:57 AM
2710GROMACSFeatureNewNormalSeparate dvdl for each molecule (of couple-moltype) when running FEP10/26/2018 10:24 AMGROMACS - 2020
2707GROMACSBugNewNormalInstalled OpenCL files include clh file from gpu_utils directory10/30/2018 04:02 AM
2706GROMACSTaskAcceptedNormalRework classic QM/MM interface11/05/2018 10:06 AMGROMACS - 2020
2702GROMACSBugAcceptedNormalPME gather reduction race in OpenCL (and CUDA)12/12/2018 12:29 PM
2699GROMACSTaskNewNormalTest POWER912/31/2018 11:22 AMGROMACS - 2020
2698GROMACSTaskNewNormalgmxapi documentation integration10/15/2018 04:16 PM
2697GROMACSTaskNewNormalimprove FFT library flavor/version reporting12/10/2018 01:49 PMGROMACS - 2020
2696GROMACSTaskIn ProgressNormalensure PME queue is flushedSzilárd Páll12/31/2018 11:21 AMGROMACS - future
2695GROMACSTaskNewLowbonded GPU module timing 01/21/2019 01:19 PMGROMACS - 2020
2693GROMACSBugNewNormalSeveral memory leaks in mdrun12/18/2018 04:22 AMGROMACS - future
2686GROMACSTaskNewNormaladd tests for gpu bonded interactions11/29/2018 10:44 AMGROMACS - 2020
2682GROMACSTaskNewNormalAdd MSAN configuration10/09/2018 06:28 PM
2675GROMACSTaskIn ProgressNormalbonded CUDA offload task12/31/2018 11:20 AMGROMACS - 2020
2674GROMACSTaskAcceptedNormalImprove domain decomposition for bilayer systems12/07/2018 04:03 PMGROMACS - future
2672GROMACSTaskNewNormalcheck & document execution width requirements in OpenCL12/31/2018 11:20 AMGROMACS - future
2671GROMACSTaskNewNormalreplace constants like M_PI10/05/2018 08:58 AMGROMACS - 2020
2670GROMACSTaskNewLowremove old/backward compatibility OpenCL support from releng10/04/2018 06:06 PM
2667GROMACSFeatureNewNormalSuggested steps for calculating entropy in solution and bindingDavid van der Spoel10/30/2018 02:06 PMGROMACS - 2020
2660GROMACSTaskNewLowrework OpenCL nbnxn kernel constantsSzilárd Páll10/30/2018 12:10 PMGROMACS - 2020
2658GROMACSTaskNewNormalSecondary structure assignment via DSSP as native gromacs code Christian Blau10/09/2018 04:51 PMGROMACS - future
2657GROMACSBugNewNormalBiphasic tutorial09/28/2018 10:02 AM
2650GROMACSTaskNewNormalrevise OpenCL stack recommendations12/31/2018 11:19 AMGROMACS - future
2649GROMACSBugNewNormalVirial calculation necessary for correct energy calculation on GPU12/17/2018 02:32 PMGROMACS - future
2645GROMACSBugNewNormalSecurity09/28/2018 01:16 PM
2644GROMACSTaskNewNormalReplace compute_globalsMark Abraham09/24/2018 05:51 PMGROMACS - future
2643GROMACSFeatureNewLowmdp options and/or docs for anisotropic aspects of implementations09/12/2018 02:23 PM
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