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# Project Tracker Status Priority Subject Assignee Updated Target version
2809GROMACSBugNewHighGROMACS 2019 RC1 build fails with GMX_BUILD_OWN_FFTW=ON12/15/2018 06:14 PMGROMACS - 2019-rc2
2807GROMACSBugNewNormalsingle-rank run reports intra simulation communication12/12/2018 07:48 PM
2806GROMACSFeatureNewNormalSIMD algorithms for ARM SVE // nobnonded cluster and otheres12/12/2018 05:52 PMGROMACS - 2020
2804GROMACSBugNewNormalCannot append trajectory after no append flag is used 12/12/2018 02:12 PM
2802GROMACSBugNewNormalForce counter contains up to few % time unaccounted for12/12/2018 07:14 PM
2798GROMACSBugNewNormalDefault mpi rank number fails when there are 16 cores and 3 gpusBerk Hess12/11/2018 10:11 PMGROMACS - 2020
2796GROMACSTaskNewLowclarify what mdrun -cpt means12/11/2018 08:39 AM
2795GROMACSTaskNewNormalIncorporate regressiontests into core gromacs12/09/2018 10:02 AMGROMACS - 2020
2793GROMACSTaskNewNormalupdate performance checklistSzilárd Páll12/10/2018 11:51 AMGROMACS - 2019
2792GROMACSTaskNewNormalImprovement of PME gather and spread CUDA kernels12/05/2018 12:36 PM
2791GROMACSFeatureIn ProgressNormalImplement a module for lambda-dynamics simulations (lambda_site module)Thomas Ullmann12/05/2018 03:21 PMGROMACS - future
2789GROMACSBugNewNormalmdrun gives error about input when GPU hardware does not support PME12/04/2018 02:39 PM
2788GROMACSBugNewNormalPME will not run on AMD GPU with NVidia GPU present12/13/2018 04:35 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 Spoel11/21/2018 05:19 PMGROMACS - 2020
2773GROMACSTaskNewNormalimprove GPU error handling and make such handling uniform across modules11/21/2018 10:28 AMGROMACS - 2020
2772GROMACSTaskNewNormalcheck performance on POWER911/21/2018 07:03 AMGROMACS - 2019
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
2766GROMACSTaskNewNormalImprove hardware option selectionKevin Boyd11/21/2018 12:29 PMGROMACS - 2020
2765GROMACSBugFix uploadedNormalgmxapi MPI tests don't handle many-core systems12/10/2018 04:03 PMGROMACS - 2019
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
2762GROMACSBugNewNormalGPU isue with CUDA 1011/22/2018 05:11 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 testing12/10/2018 04:03 PMGROMACS - 2019
2755GROMACSFeatureNewLowmd5 sums and sha256, sha512 hashesBenson Muite11/13/2018 09:51 PM
2754GROMACSBugNewNormalSimulated Tempering seems to be brokenMichael Shirts11/23/2018 01:18 AM
2752GROMACSBugNewNormalMemory usage when reading 2019-beta2 .tpr-files with trjconv from version 2018.311/28/2018 02:23 PMGROMACS - 2018.5
2747GROMACSBugNewNormalnb_kernel_ElecEwSw_VdwBhamSw_GeomW4W4 regressiontest failing on Power811/08/2018 03:53 PM
2746GROMACSBugNewNormalregressiontests/freeenergy coulandvdwsequential_vdw failing on Power811/09/2018 12:04 AM
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 wantedNormalAMD OpenCl failes release build in complex tests12/12/2018 12:19 PMGROMACS - 2019
2735GROMACSTaskNewNormalAllow gmx_genrestr to write correct position restraints for molecules after the first moleculeJoe Jordan11/09/2018 12:19 PMGROMACS - 2020
2734GROMACSBugFeedback wantedNormalregressiontests/kernel core dumps on ppc64lePaul Bauer11/09/2018 08:03 PMGROMACS - 2019
2733GROMACSBugBlocked, need infoNormalMdrunUtilityMpiUnitTests timesout on i686 and armv7hl with OpenMPI 2.1.5Paul Bauer11/08/2018 04:27 PM
2731GROMACSTaskNewNormalAdd test support for modifiable inputs to command line toolsKevin Boyd11/04/2018 05:58 PMGROMACS - 2020
2730GROMACSTaskNewNormalAdd tests for gmx_genionJoe Jordan11/02/2018 06:42 PMGROMACS - 2020
2729GROMACSTaskResolvedNormalgmxapi tests should not depend on command line toolsEric Irrgang11/19/2018 01:31 PM
2728GROMACSBugNewNormalFix NB kernel picking11/02/2018 03:51 PMGROMACS - 2020
2727GROMACSTaskNewLowMove non-analysis functions out of gmxana11/02/2018 05:56 PMGROMACS - 2020
2723GROMACSTaskNewNormalUpdate mdrun-performance.rst to clearly express the nature of task10/31/2018 05:49 PMGROMACS - 2019
2722GROMACSBugNewNormalgmxapi may over-manage RPATHMark Abraham12/10/2018 04:03 PMGROMACS - 2019
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 POWER912/10/2018 08:02 AMGROMACS - 2019
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 Páll12/04/2018 08:37 PMGROMACS - 2019
2695GROMACSTaskNewLowbonded GPU module timing 12/05/2018 07:03 PMGROMACS - 2019
2694GROMACSTaskIn ProgressNormalbonded CUDA kernels11/01/2018 10:17 AM
2693GROMACSBugNewNormalSeveral memory leaks in mdrun12/16/2018 12:46 AMGROMACS - future
2689GROMACSBugAcceptedNormalgpu timer state not cleaned up10/11/2018 08:04 AMGROMACS - 2019
2686GROMACSTaskNewNormaladd tests for gpu bonded interactions11/29/2018 10:44 AMGROMACS - 2020
2682GROMACSTaskNewNormalAdd MSAN configuration10/09/2018 06:28 PM
2675GROMACSTaskIn ProgressNormalbonded CUDA offload task12/12/2018 05:13 PMGROMACS - 2019
2674GROMACSTaskAcceptedNormalImprove domain decomposition for bilayer systems12/07/2018 04:03 PMGROMACS - future
2673GROMACSTaskNewNormalassess / eliminate c_oclPruneKernelJ4Concurrency constant duplicationSzilárd Páll10/08/2018 06:23 PMGROMACS - 2019
2672GROMACSTaskNewNormalcheck & document execution width requirements in OpenCL10/05/2018 03:20 PMGROMACS - 2019
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
2656GROMACSTaskNewNormalRevise docs/user-guide/mdrun-performance.rst for the 2019 release 11/29/2018 10:48 AMGROMACS - 2019
2654GROMACSTaskResolvedNormalmake more symbols always defined09/28/2018 09:00 AMGROMACS - 2020
2650GROMACSTaskNewNormalrevise OpenCL stack recommendations11/29/2018 10:48 AMGROMACS - 2019
2649GROMACSBugNewNormalVirial calculation necessary for correct energy calculation on GPU12/03/2018 01:55 PMGROMACS - 2019
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
2641GROMACSFeatureFeedback wantedNormalPossible l-bfgs improvementsDavid van der Spoel09/30/2018 08:47 PM
2637GROMACSBugNewHighgmx solvate tears apart molecules09/11/2018 07:43 PM
2635GROMACSBugFeedback wantedNormalFailing to detect GPUs should not write to terminalsMark Abraham10/30/2018 04:45 PMGROMACS - 2019
2632GROMACSTaskNewLowmake sure cmake defines proper hwloc versionc with cross-compilation enabled12/03/2018 01:35 PMGROMACS - future
2630GROMACSTaskNewNormalgmxapi integration testing09/01/2018 04:33 PM
2629GROMACSTaskNewNormalstablise testing matrices for GROMACS 201912/10/2018 03:17 AMGROMACS - 2019-rc2
2628GROMACSBugFix uploadedNormalGMXRC removes trailing colon from existing MANPATH08/28/2018 03:13 PM
2624GROMACSBugNewNormalGPU build system not robust enough09/05/2018 02:00 AM
2623GROMACSTaskResolvedNormalAllow extensible MDModules and forceProviders.10/15/2018 03:44 PM
2622GROMACSFeatureNewLowReduce severity of Berendsen warning08/23/2018 11:16 PMGROMACS - future
2621GROMACSTaskNewNormalFine-Grained API to Describe Force Calculation and Neighbourhood SearchPrashanth Kanduri08/22/2018 11:36 AMGROMACS - future
2620GROMACSFeatureNewNormalMD signaling API08/28/2018 07:10 PM
2616GROMACSTaskNewNormalModel for MD state09/14/2018 05:12 PM
2615GROMACSFeatureNewNormalSwitch to Python310/08/2018 06:48 PMGROMACS - 2020
2611GROMACSBugNewNormalissues with gpu_utils-test with GMX_BUILD_UNITTESTS=OFF and on OSX08/14/2018 07:03 PM
2610GROMACSFeatureResolvedNormalAPI status object10/15/2018 03:12 PM
2609GROMACSBugNewLowEvaluating PMF for angle rotations using gmx WHAM08/14/2018 03:15 AMGROMACS - future
2608GROMACSTaskNewNormalRemove code duplication between OpenCL and CUDA09/24/2018 12:47 PM
2607GROMACSBugNewNormalGrompp becomes extremely slow when many pull groups are present08/11/2018 08:54 AM
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