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# Project Tracker Status Priority Subject Assignee Updated Target version
2704GROMACSBugFix uploadedNormalinvestigate change to log fileMark Abraham10/19/2018 09:55 PMGROMACS - 2019
2703GROMACSBugFix uploadedNormalconstraint and mass contributions missing from foreign Hamiltonian valuesBerk Hess10/18/2018 03:28 PMGROMACS - 2018.4
2702GROMACSBugNewNormalSuspected OpenCL (nvidia?) PME issue10/18/2018 12:19 PM
2701GROMACSBugNewHighGMX Helix Segmentation FaultPaul Bauer10/17/2018 02:49 PM
2699GROMACSTaskNewNormalTest POWER910/15/2018 05:29 PMGROMACS - 2019
2698GROMACSTaskNewNormalgmxapi documentation integration10/15/2018 04:16 PM
2697GROMACSTaskNewNormalimprove FFT library flavor/version reporting10/15/2018 12:35 PMGROMACS - 2019
2696GROMACSTaskNewNormalensure PME queue is flushedSzilárd Páll10/14/2018 10:09 PMGROMACS - 2019
2695GROMACSTaskNewLowbonded GPU module timing 10/13/2018 07:56 PMGROMACS - 2019
2694GROMACSTaskIn ProgressNormalbonded CUDA kernels10/13/2018 07:43 PM
2693GROMACSBugNewNormalSeveral memory leaks in mdrun10/12/2018 04:16 PMGROMACS - 2019
2692GROMACSBugNewNormaldocs should not have unused filesPaul Bauer10/19/2018 10:30 AMGROMACS - 2019
2691GROMACSFeatureNewNormalMiMiC needs reference documentation10/12/2018 08:28 AMGROMACS - 2019
2689GROMACSBugAcceptedNormalgpu timer state not cleaned up10/11/2018 08:04 AMGROMACS - 2019
2688GROMACSBugNewNormalccache detection is static10/15/2018 10:23 AMGROMACS - 2019
2686GROMACSTaskNewNormalensure that mrun unit tests cover bonded offload use-cases10/10/2018 10:11 AMGROMACS - 2019-beta1
2685GROMACSTaskNewNormaltweak jenkins post-submit test to use ARMPL for FFTsSzilárd Páll10/09/2018 09:38 PMGROMACS - 2019
2684GROMACSTaskIn ProgressNormalmake sure ARM perf libs for FFTs / BLAS worksSzilárd Páll10/15/2018 01:26 PMGROMACS - 2019
2683GROMACSBugNewNormalGCC 8.1 warnings10/15/2018 05:27 PMGROMACS - 2019-beta2
2682GROMACSTaskNewNormalAdd MSAN configuration10/09/2018 06:28 PM
2680GROMACSBugResolvedNormalmdrun-non-integrator-test with nt-mpi>2Mark Abraham10/15/2018 09:45 PMGROMACS - 2019-beta1
2677GROMACSTaskNewNormalbonded task schedulingSzilárd Páll10/18/2018 11:30 PMGROMACS - 2019-beta1
2676GROMACSTaskIn ProgressHighmap bonded interaction list to nbnxn layoutBerk Hess10/13/2018 07:48 PMGROMACS - 2019-beta1
2675GROMACSTaskIn ProgressHighbonded CUDA offload task10/16/2018 04:18 PMGROMACS - 2019
2674GROMACSTaskAcceptedNormalImprove domain decomposition for bilayer systems10/07/2018 10:03 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
2669GROMACSBugAcceptedLowGMXAPI can not be build when crosscompilingPaul Bauer10/16/2018 09:32 AMGROMACS - 2019-beta1
2668GROMACSBugNewNormalgmx anaeig entropy output are not consistent between runsDavid van der Spoel10/04/2018 09:40 AMGROMACS - 2019
2667GROMACSFeatureNewNormalSuggested steps for calculating entropy in solution and bindingDavid van der Spoel10/04/2018 09:44 AMGROMACS - 2019
2665GROMACSTaskResolvedNormalremove fermi supportSzilárd Páll10/16/2018 07:30 AMGROMACS - 2019
2664GROMACSBugResolvedLowgmxapi tests using gmx to make a .tpr needs to be quieterPaul Bauer10/14/2018 11:00 AMGROMACS - 2019
2660GROMACSTaskNewLowrework OpenCL nbnxn kernel constantsSzilárd Páll10/02/2018 01:02 AMGROMACS - 2019
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 09/28/2018 12:00 AMGROMACS - 2019
2654GROMACSTaskResolvedNormalmake more symbols always defined09/28/2018 09:00 AMGROMACS - 2020
2650GROMACSTaskNewNormalrevise OpenCL stack recommendations09/26/2018 06:03 PMGROMACS - 2019
2649GROMACSBugNewNormalVirial calculation necessary for correct energy calculation on GPU09/25/2018 01:32 AMGROMACS - 2019
2648GROMACSBugResolvedNormalicc 18 post-submit fails to compile not_null tests10/01/2018 12:00 PM
2647GROMACSBugBlocked, need infoNormalRemoving CGLO_TEMPERATURE flag in MD Setup leads to fatal error because of missing bonded interactionsPascal Merz10/12/2018 02:33 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
2642GROMACSBugAcceptedNormalmdrun with SIMD triggers floating point exceptionsMark Abraham10/18/2018 11:32 PMGROMACS - 2019
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 Abraham09/12/2018 11:01 PMGROMACS - 2019
2634GROMACSBugAcceptedLowrerun function returns fault error on trajectory which passed gmx check09/05/2018 01:36 AMGROMACS - 2018.4
2632GROMACSBugNewLowcmake can define incorrect hwloc version with cross-compilation enabled09/01/2018 09:37 PMGROMACS - 2018.4
2630GROMACSTaskNewNormalgmxapi integration testing09/01/2018 04:33 PM
2629GROMACSTaskNewNormalstablise testing matrices for GROMACS 201910/09/2018 09:37 PMGROMACS - 2019-beta1
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
2606GROMACSBugNewNormalFree Energy Calculation -- Function type Fourier Dih. Not implemented in ip_pert08/10/2018 01:48 AM
2605GROMACSFeatureResolvedNormalLibrary access to MD runner10/15/2018 03:29 PM
2603GROMACSTaskNewNormalAdd ability to properly check coordinate files during testingPaul Bauer10/15/2018 01:16 PMGROMACS - future
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 Spoel08/27/2018 04:28 PMGROMACS - 2019
2598GROMACSBugNewNormalTools using read_next_x cannot read TNG files with sanitzers10/15/2018 01:16 PMGROMACS - future
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
2590GROMACSTaskNewNormalEssential Dynamics as module providing forcesChristian Blau08/22/2018 05:03 PMGROMACS - future
2589GROMACSBugNewNormalregressiontests/kernel coredumps on ppc64 (f29)07/25/2018 05:20 PM
2587GROMACSFeatureIn ProgressNormalProvide Context (e.g. to runner code) to manage client and runtime environment10/15/2018 03:34 PM
2586GROMACSFeatureIn ProgressNormalVersioned libgmxapi target for build, install, headers, docs10/15/2018 03:39 PM
2585GROMACSFeatureNewNormalInfrastructure supporting external API10/15/2018 04:19 PM
2584GROMACSBugAcceptedNormalregressiontests/complex fails on i68609/20/2018 09:25 PMGROMACS - 2018.4
2582GROMACSBugBlocked, need infoNormalCompilation issues with CUDA V9.1.85 and both gcc5 and gcc6 Szilárd Páll07/23/2018 07:46 PM
2581GROMACSFeatureAcceptedNormalUser interface for hybrid Monte Carlo10/15/2018 05:21 PMGROMACS - 2020
2580GROMACSBugFeedback wantedHighsc-coul option yields different free energy estimate on a ligand with zero partial charge09/11/2018 08:10 AM
2579GROMACSFeatureNewNormalAdd dimensionality option to gmx trjconv -center07/19/2018 04:53 PMGROMACS - future
2576GROMACSBugNewNormalgmx potential -correct outputs the wrong potential07/25/2018 02:58 PM
2574GROMACSFeatureNewNormaliForceSchedule AbstractionPrashanth Kanduri08/22/2018 05:03 PMGROMACS - 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
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
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
2562GROMACSBugResolvedNormalClarify how to do float->int rounding09/10/2018 09:45 AM
2556GROMACSFeatureNewNormalmake default selections suitable for DNA and RNAMark Abraham06/20/2018 01:48 PM
2555GROMACSBugNewLowbuilding GROMACS 2018.207/03/2018 11:41 PM
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