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# Project Tracker Status Priority Subject Assignee Updated Target version
3064 GROMACS Task New Normal add test for perturbed bonded forces 08/22/2019 06:34 PM GROMACS - 2020
3063 GROMACS Bug Resolved Normal Long-distance bonded interaction issue with CUDA and domain decomposition Berk Hess 08/22/2019 03:21 PM GROMACS - 2019.4
3062 GROMACS Task New Normal add twin cut-off mdrun test 08/19/2019 06:21 PM GROMACS - 2020
3061 GROMACS Task New Normal support for Zen2 08/22/2019 06:04 PM GROMACS - 2020-beta1
3059 GROMACS Task New Normal Enable GMXAPI=ON by default 08/14/2019 05:45 PM GROMACS - 2020-beta1
3058 GROMACS Bug Feedback wanted Normal Error when using a large PME grid on a GPU 08/14/2019 01:35 PM
3057 GROMACS Task New Normal re-enable fusion on Power8/9 Szilárd Páll 08/12/2019 11:41 AM GROMACS - 2020
3056 GROMACS Bug Fix uploaded High Miscalculated LJ(SR) when running with GPU? Berk Hess 08/19/2019 05:56 PM GROMACS - 2019.4
3055 GROMACS Bug Feedback wanted Normal Error in gmx xpm2ps 08/22/2019 03:27 PM
3054 GROMACS Bug New Normal Missing dihedral define 08/02/2019 05:47 PM
3052 GROMACS Feature New Normal GPU virial reduction/calculation 08/01/2019 05:26 PM
3050 GROMACS Bug New Low Fix tests on Solaris Vedran Miletic 07/29/2019 12:38 PM GROMACS - 2020
3049 GROMACS Bug New Low gmx nmeig should plot a real infrared spectrum David van der Spoel 08/10/2019 01:08 PM GROMACS - 2020-beta1
3048 GROMACS Bug New Normal Dihedral parameters for N-terminal in gromos53a6 force field in the aminoacids.n.tdb file with different values in versions 4.6.7 and gromacs 2019/2016/5.1.5 07/29/2019 10:41 AM
3047 GROMACS Task New Normal Set required versions for GROMACS 2021 07/23/2019 12:15 PM GROMACS - future
3045 GROMACS Feature New Low Option to remove v-sites in trjconv? 07/19/2019 04:42 PM
3042 GROMACS Bug New Normal core dump error in grompp command 07/30/2019 01:30 PM
3041 GROMACS Task New Normal Remove workaround for gcc bug 58265 07/23/2019 12:27 PM
3040 GROMACS Task New Normal Refactor Restraint module 07/18/2019 03:59 PM
3038 GROMACS Feature New Normal Improvements to MD plugin development environment Eric Irrgang 07/17/2019 02:15 PM GROMACS - 2020
3037 GROMACS Task New Normal add missing cylcle counters related to buffer ops/reduction launches 07/16/2019 06:29 PM GROMACS - 2020-beta1
3036 GROMACS Task New Normal Allow logger streams to be exchanged after creation of a logger Paul Bauer 07/12/2019 02:40 PM GROMACS - 2020-beta1
3035 GROMACS Task New Normal Provide central logger in wrapper binary Paul Bauer 07/12/2019 02:38 PM GROMACS - 2020-beta1
3034 GROMACS Feature New Normal Python gmxapi exception hierarchy Eric Irrgang 07/25/2019 05:46 PM GROMACS - 2020
3033 GROMACS Task In Progress Normal Clean up and modernize googletest bundling and usage 08/16/2019 09:54 AM GROMACS - 2020-infrastructure-stable
3032 GROMACS Feature New Normal Clean up dev-manual structure 07/11/2019 11:48 AM GROMACS - 2020
3031 GROMACS Task New Normal evaluate the impact of particle order on PME 08/21/2019 06:08 PM GROMACS - 2020
3030 GROMACS Feature New Normal RST style guidelines 07/09/2019 03:38 PM
3029 GROMACS Feature In Progress Normal GPU force buffer ops + reduction 08/12/2019 06:44 PM GROMACS - 2020-beta1
3028 GROMACS Bug Feedback wanted Normal install fail on Centos 6 07/15/2019 12:32 PM
3027 GROMACS Task In Progress Normal Move sample_restraint development from GitHub to Gerrit Eric Irrgang 08/16/2019 09:52 AM GROMACS - 2020-beta1
3026 GROMACS Task New Normal add flags for GPU force buffer op / reduction activation 08/01/2019 04:46 PM GROMACS - 2020
3024 GROMACS Bug New Normal Bad logic for Sphinx detection CMake output 07/05/2019 05:44 PM GROMACS - 2020
3022 GROMACS Feature New Normal modernized naming for new GPU developments 07/04/2019 10:48 AM GROMACS - 2020
3021 GROMACS Feature New Normal Completion of docs for GPU developments 07/04/2019 10:45 AM GROMACS - 2020
3020 GROMACS Feature New Low modernize DeviceBuffer and GPU memory management 08/13/2019 06:01 PM
3017 GROMACS Bug New Normal ddBalanceRegionHandler triggers need fixing 06/28/2019 05:32 PM GROMACS - 2020-beta1
3016 GROMACS Task New Normal intermittent failure of essentialdynamics test 07/18/2019 05:23 PM
3015 GROMACS Task New Normal Create central log handle for calls to gmx_fatal 06/28/2019 04:24 PM GROMACS - 2020-beta1
3014 GROMACS Task New Normal gmxapi example Python scripts 06/28/2019 11:07 AM GROMACS - 2020
3013 GROMACS Task New Normal Extend logging levels in MDLogger 06/28/2019 08:23 AM GROMACS - 2020-beta1
3011 GROMACS Task New Normal misc upgrades of testing matrices 08/19/2019 04:22 PM GROMACS - 2020-infrastructure-update-post-beta1
3010 GROMACS Task In Progress Normal upgrade OpenCL stack on bs-gpu01 08/16/2019 03:33 PM GROMACS - 2020-infrastructure-update-post-beta1
3008 GROMACS Task New Normal verify block size choice of CUDA bonded kernel 06/26/2019 08:38 PM GROMACS - 2020
3007 GROMACS Task Resolved Normal Install and update testing to add gcc-9 08/16/2019 09:15 PM GROMACS - 2020-infrastructure-stable
3005 GROMACS Task New Normal Move logging in gmx preprocess to MDLogger 06/26/2019 10:01 AM
3004 GROMACS Task New Normal Move trajectory analysis logging to MDLogger 06/26/2019 09:59 AM
3003 GROMACS Task New Normal implement heuristic fallback to CPU when there is too little work for GPU offload 06/25/2019 04:10 PM
3002 GROMACS Task New Normal consider splitting bonded work into local/nonlocal 06/25/2019 04:06 PM
3001 GROMACS Task New Normal explore simplifying virial and shift force reduction 06/25/2019 04:03 PM GROMACS - 2020
3000 GROMACS Bug New Normal CMake "webpage" target does not fail when it should 06/25/2019 02:43 PM
2999 GROMACS Task New Normal Move all logging in core library and tools to use MDLogger 06/25/2019 01:43 PM GROMACS - 2020-beta1
2998 GROMACS Task In Progress Normal Update Python detection 08/16/2019 09:57 AM GROMACS - 2020-infrastructure-update-post-beta1
2997 GROMACS Task New Normal improve performance of alchemical free energy calculations 06/24/2019 03:07 PM GROMACS - 2020
2996 GROMACS Feature New Normal gmxapi execution model Eric Irrgang 06/24/2019 02:16 PM GROMACS - 2020
2994 GROMACS Feature New Normal Data flow topology in gmxapi 2020 06/24/2019 01:53 PM GROMACS - 2020
2993 GROMACS Feature New Normal Scalar and structured type expression and definitions for API Eric Irrgang 08/21/2019 02:27 PM
2992 GROMACS Task New Normal Split hw_opt in const user options and dynamic settings 06/24/2019 12:41 PM GROMACS - 2020-beta1
2991 GROMACS Bug New Normal Current git (since at least Feb): all molecules renumbered as "1" in _final_ GRO file output at end of a simulation 06/25/2019 01:21 PM
2990 GROMACS Bug New Normal ARM neon SIMD4 error 06/20/2019 04:08 PM GROMACS - 2020-beta1
2988 GROMACS Task In Progress Low clean up and refactor code to modern standards 06/20/2019 02:14 PM GROMACS - 2020
2987 GROMACS Bug New Normal assess the bonded GPU task assignment default 06/19/2019 06:02 PM GROMACS - 2020
2985 GROMACS Feature New Normal Python package documentation 06/19/2019 12:24 PM GROMACS - 2020
2984 GROMACS Feature New Normal More Extensive Selections Examples Dallas Warren 06/18/2019 11:50 PM
2983 GROMACS Task New Normal better suited data-types for bonded GPU kernels 07/11/2019 04:32 PM
2981 GROMACS Bug New Normal segfault in opencl build 06/18/2019 03:30 AM
2980 GROMACS Bug New Normal taskassignment fails with unit tests when GPUs and custom number of ranks is used 06/17/2019 05:28 PM
2979 GROMACS Task Accepted Normal Reconsider default 1 OpenMP thread per thread-MPI rank Berk Hess 06/17/2019 01:28 PM GROMACS - 2020-beta1
2978 GROMACS Bug New Normal Some suggestions about the gmx current tool 06/13/2019 12:41 PM
2977 GROMACS Feature New Normal print DD load balancing improvement 06/13/2019 10:56 AM
2976 GROMACS Task New Normal Basic math for Multidimensional arrays 08/04/2019 09:44 PM GROMACS - 2020
2975 GROMACS Feature New Normal LJ PME calculations on GPUs 06/12/2019 01:17 PM
2974 GROMACS Bug New Normal position-restraints regressiontest fails on intel GPU 06/12/2019 01:24 PM GROMACS - 2019.4
2971 GROMACS Task New Normal Rework TPR reading to allow reading of raw bytes from disk and communication of complete information at setup time Paul Bauer 06/25/2019 01:27 PM
2967 GROMACS Feature New Normal GPU reallocateDeviceBuffer improvements 06/13/2019 02:41 PM GROMACS - 2020-beta1
2965 GROMACS Task New Normal Performance of GPU direct communications 05/31/2019 03:12 PM GROMACS - 2020
2961 GROMACS Feature New Normal How should Python package find GROMACS resources under various circumstances? 05/29/2019 12:00 AM
2958 GROMACS Bug New Normal Compiling master (to become 2020) using CUDA 9.0 05/23/2019 04:36 PM GROMACS - 2020-beta1
2957 GROMACS Feature New Normal add support for the Hygon Dhyana architecture 05/21/2019 01:00 PM GROMACS - 2020
2956 GROMACS Feature New Normal SAXS resolution 05/17/2019 09:58 AM
2954 GROMACS Bug New Normal genion changes residue numbering 05/26/2019 12:08 AM
2950 GROMACS Bug Accepted Normal wrong temperature reported at end of sim with uneven number of steps Paul Bauer 07/08/2019 01:44 PM GROMACS - 2019.4
2949 GROMACS Bug New Normal cmake fails when building mdrun only 07/08/2019 10:04 AM
2948 GROMACS Bug New Normal SIMD support detected as none on AMD R5 2500U 05/21/2019 12:58 PM
2947 GROMACS Task Accepted Normal make an end to end test for membed 05/29/2019 06:57 PM GROMACS - 2020-beta1
2945 GROMACS Task New Normal Give MdModules access to simulation resources (e.g. atom selection manager or communication infrastructure) Christian Blau 05/19/2019 01:26 PM GROMACS - 2020
2944 GROMACS Feature New Normal Roadmap for thermostats / barostats in new propagation/integration scheme Michael Shirts 05/08/2019 05:50 PM GROMACS - 2020
2943 GROMACS Task New Normal Rename Integrator Pascal Merz 05/23/2019 08:04 PM GROMACS - 2020
2937 TNG trajectory library Bug New Normal tng_num_frames_get reports incorrect num frames 04/29/2019 11:30 AM
2936 GROMACS Task New Normal introduce check that CPU-GPU transfers are made between arrays of compatible types 05/13/2019 09:23 AM GROMACS - 2020
2935 Support Platforms Bug New High redmine issue updates about gerrit uploads stopped working 06/11/2019 01:42 PM Support Platforms - current
2934 GROMACS Feature New Normal GPU X Buffer ops 08/14/2019 05:58 PM GROMACS - 2020
2933 GROMACS Task New Normal Convert walls to a ForceProvider 04/25/2019 02:43 PM
2931 GROMACS Feature New Normal Tables in Verlet kernels 04/29/2019 12:01 PM
2930 GROMACS Feature New Normal Limited range for reference group detection in cylinder pulling 04/26/2019 05:17 PM
2928 GROMACS Feature New Normal Add ability to use expression "count of ATOM_EXPR" in selection statements. 04/16/2019 04:52 PM
2927 GROMACS Bug Feedback wanted Low CMake 3.14.1 fails to properly run gmxDetectCpu.make 08/07/2019 06:30 PM GROMACS - 2019.4
2925 GROMACS Bug New Normal BasicVector addition operator yields unexpected result when adding scalar Christian Blau 04/20/2019 05:39 PM GROMACS - 2020
2924 GROMACS Bug New Normal Failing version check when reading new tpr file with older gromacs version 04/12/2019 10:52 AM
2919 GROMACS Task New Normal C++ style guidelines for namespace use 04/15/2019 01:21 PM
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