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# Project Tracker Status Priority Subject Assignee Updated Target version
3060 GROMACS Bug Resolved Normal Internal parameter storage for IMDModules causes segfault for thread and real MPI Christian Blau 08/17/2019 05:30 PM GROMACS - 2020-infrastructure-stable
3033 GROMACS Task In Progress Normal Clean up and modernize googletest bundling and usage 08/16/2019 09:54 AM GROMACS - 2020-infrastructure-stable
3007 GROMACS Task Resolved Normal Install and update testing to add gcc-9 08/16/2019 09:15 PM GROMACS - 2020-infrastructure-stable
2899 GROMACS Task In Progress Normal Update testing matrix versions for GROMACS 2020 release Mark Abraham 08/16/2019 09:56 AM GROMACS - 2020-infrastructure-stable
2819 GROMACS Task Fix uploaded Low figure out latest clang + native CUDA that works on our hardware Szilárd Páll 08/16/2019 05:57 PM GROMACS - 2020-infrastructure-stable
3056 GROMACS Bug Fix uploaded High Miscalculated LJ(SR) when running with GPU? Berk Hess 08/19/2019 05:56 PM GROMACS - 2019.4
2974 GROMACS Bug New Normal position-restraints regressiontest fails on intel GPU 06/12/2019 01:24 PM GROMACS - 2019.4
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
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
2880 GROMACS Bug Feedback wanted Low 2019.1 Multiple errors with AVX512 on tests Mark Abraham 06/10/2019 02:01 PM GROMACS - 2019.4
2737 GROMACS Bug Feedback wanted Low AMD OpenCl failes release build in complex tests Szilárd Páll 06/10/2019 01:33 PM GROMACS - 2019.4
3061 GROMACS Task New Normal support for Zen2 08/19/2019 05:37 PM GROMACS - 2020-beta1
3059 GROMACS Task New Normal Enable GMXAPI=ON by default 08/14/2019 05:45 PM GROMACS - 2020-beta1
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
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
3029 GROMACS Feature In Progress Normal GPU force buffer ops + reduction 08/12/2019 06:44 PM GROMACS - 2020-beta1
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
3017 GROMACS Bug New Normal ddBalanceRegionHandler triggers need fixing 06/28/2019 05:32 PM GROMACS - 2020-beta1
3015 GROMACS Task New Normal Create central log handle for calls to gmx_fatal 06/28/2019 04:24 PM GROMACS - 2020-beta1
3013 GROMACS Task New Normal Extend logging levels in MDLogger 06/28/2019 08:23 AM GROMACS - 2020-beta1
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
2992 GROMACS Task New Normal Split hw_opt in const user options and dynamic settings 06/24/2019 12:41 PM GROMACS - 2020-beta1
2990 GROMACS Bug New Normal ARM neon SIMD4 error 06/20/2019 04:08 PM GROMACS - 2020-beta1
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
2967 GROMACS Feature New Normal GPU reallocateDeviceBuffer improvements 06/13/2019 02:41 PM GROMACS - 2020-beta1
2958 GROMACS Bug New Normal Compiling master (to become 2020) using CUDA 9.0 05/23/2019 04:36 PM GROMACS - 2020-beta1
2947 GROMACS Task Accepted Normal make an end to end test for membed 05/29/2019 06:57 PM GROMACS - 2020-beta1
2916 GROMACS Task New Normal Decide future of symtab Paul Bauer 05/10/2019 04:29 PM GROMACS - 2020-beta1
2817 GROMACS Feature In Progress Normal GPU X/F buffer ops 08/14/2019 05:32 PM GROMACS - 2020-beta1
2723 GROMACS Task New Normal Update mdrun-performance.rst to clearly express the nature of task Joe Jordan 06/10/2019 01:33 PM 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
2998 GROMACS Task In Progress Normal Update Python detection 08/16/2019 09:57 AM GROMACS - 2020-infrastructure-update-post-beta1
2756 GROMACS Task In Progress Normal gmxapi integration testing 08/16/2019 09:56 AM GROMACS - 2020-infrastructure-update-post-beta1
3057 GROMACS Task New Normal re-enable fusion on Power8/9 Szilárd Páll 08/12/2019 11:41 AM GROMACS - 2020
3050 GROMACS Bug New Low Fix tests on Solaris Vedran Miletic 07/29/2019 12:38 PM GROMACS - 2020
3038 GROMACS Feature New Normal Improvements to MD plugin development environment Eric Irrgang 07/17/2019 02:15 PM GROMACS - 2020
3034 GROMACS Feature New Normal Python gmxapi exception hierarchy Eric Irrgang 07/25/2019 05:46 PM GROMACS - 2020
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 07/15/2019 06:54 PM GROMACS - 2020
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
3014 GROMACS Task New Normal gmxapi example Python scripts 06/28/2019 11:07 AM GROMACS - 2020
3008 GROMACS Task New Normal verify block size choice of CUDA bonded kernel 06/26/2019 08:38 PM GROMACS - 2020
3001 GROMACS Task New Normal explore simplifying virial and shift force reduction 06/25/2019 04:03 PM GROMACS - 2020
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
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
2976 GROMACS Task New Normal Basic math for Multidimensional arrays 08/04/2019 09:44 PM GROMACS - 2020
2965 GROMACS Task New Normal Performance of GPU direct communications 05/31/2019 03:12 PM GROMACS - 2020
2957 GROMACS Feature New Normal add support for the Hygon Dhyana architecture 05/21/2019 01:00 PM GROMACS - 2020
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
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
2934 GROMACS Feature New Normal GPU X Buffer ops 08/14/2019 05:58 PM GROMACS - 2020
2925 GROMACS Bug New Normal BasicVector addition operator yields unexpected result when adding scalar Christian Blau 04/20/2019 05:39 PM GROMACS - 2020
2901 GROMACS Feature New Normal Declare external Resources in mdp / tpr files. Christian Blau 03/27/2019 04:27 PM GROMACS - 2020
2896 GROMACS Feature New Normal Python packaging 04/03/2019 12:57 PM GROMACS - 2020
2895 GROMACS Task Resolved Normal gmxapi Output proxy establishes execution dependency. Eric Irrgang 03/29/2019 05:18 PM GROMACS - 2020
2894 GROMACS Task Resolved Normal Wrap importable Python code. Eric Irrgang 05/09/2019 11:30 AM GROMACS - 2020
2893 GROMACS Task Resolved Normal Integrate gmxapi Python package Eric Irrgang 04/09/2019 12:20 PM GROMACS - 2020
2890 GROMACS Feature New Normal GPU Halo Exchange 08/01/2019 05:36 PM GROMACS - 2020
2889 GROMACS Task New Normal update grompp warnings for brevity, usefulness and actionability Mark Abraham 03/11/2019 02:15 PM GROMACS - 2020
2888 GROMACS Feature New Normal CUDA Update and Constraints module Artem Zhmurov 08/08/2019 10:47 AM GROMACS - 2020
2887 GROMACS Feature New Normal CUDA version of Leap Frog algorithm Artem Zhmurov 08/08/2019 10:47 AM GROMACS - 2020
2886 GROMACS Feature New Normal CUDA version of SETTLE Artem Zhmurov 03/13/2019 01:40 PM GROMACS - 2020
2885 GROMACS Feature New Normal CUDA version of LINCS Artem Zhmurov 03/12/2019 01:33 PM GROMACS - 2020
2877 GROMACS Task New Normal use gmx::Options more Mark Abraham 04/02/2019 06:14 PM GROMACS - 2020
2875 GROMACS Task Accepted Normal SIMD version of the free-energy kernel Berk Hess 03/05/2019 02:21 PM GROMACS - 2020
2862 GROMACS Bug In Progress Normal Division by zero in restrained dihedrals 04/01/2019 11:53 AM GROMACS - 2020
2839 GROMACS Task New Normal make module and file naming consistent 04/09/2019 04:27 PM GROMACS - 2020
2834 GROMACS Task New Normal C++ matrix classes Christian Blau 01/23/2019 12:19 PM GROMACS - 2020
2833 GROMACS Task New Normal Update topology datastructures Paul Bauer 04/02/2019 12:39 PM GROMACS - 2020
2832 GROMACS Bug New Low PaddedVector move operations broken Mark Abraham 02/12/2019 03:22 PM GROMACS - 2020
2831 GROMACS Task New Normal Bump required version numbers of infrastructure for 2020 Mark Abraham 04/02/2019 03:04 PM GROMACS - 2020
2822 GROMACS Task Accepted Normal Make nbnxn a module Berk Hess 01/03/2019 03:07 PM GROMACS - 2020
2816 GROMACS Feature New Normal Device-side update&constraits, buffer ops and multi-gpu comms Alan Gray 08/01/2019 05:26 PM GROMACS - 2020
2806 GROMACS Feature New Normal SIMD algorithms for ARM SVE // nobnonded cluster and otheres 12/12/2018 05:52 PM GROMACS - 2020
2798 GROMACS Bug New Normal Default mpi rank number fails when there are 16 cores and 3 gpus Berk Hess 12/11/2018 10:11 PM GROMACS - 2020
2795 GROMACS Task New Normal Incorporate regressiontests into core gromacs 02/13/2019 08:17 PM GROMACS - 2020
2774 GROMACS Feature New Normal Refactor shell code into its own integrator David van der Spoel 03/29/2019 05:20 PM GROMACS - 2020
2773 GROMACS Task New Normal improve GPU error handling and make such handling uniform across modules 11/21/2018 10:28 AM GROMACS - 2020
2771 GROMACS Task New Normal Size independent Hessian for normal mode analysis 12/08/2018 08:06 PM GROMACS - 2020
2770 GROMACS Task New Normal change branch maintenance policy 11/29/2018 02:51 PM GROMACS - 2020
2767 GROMACS Bug New Normal grompp warns about md + FEP even for fully coupled states 11/19/2018 11:41 AM GROMACS - 2020
2766 GROMACS Task In Progress Normal Improve hardware option selection Kevin Boyd 12/20/2018 06:40 PM GROMACS - 2020
2735 GROMACS Task New Normal Allow gmx_genrestr to write correct position restraints for molecules after the first molecule Joe Jordan 11/09/2018 12:19 PM GROMACS - 2020
2730 GROMACS Task New Normal Add tests for gmx_genion Joe Jordan 11/02/2018 06:42 PM GROMACS - 2020
2728 GROMACS Bug New Normal Fix NB kernel picking 11/02/2018 03:51 PM GROMACS - 2020
2727 GROMACS Task In Progress Low Move non-analysis functions out of gmxana 01/20/2019 07:48 PM GROMACS - 2020
2722 GROMACS Bug New Normal gmxapi may over-manage RPATH Mark Abraham 12/17/2018 01:31 PM GROMACS - 2020
2715 GROMACS Feature New Normal Avoid requesting the user to recompile gromacs for Intel OpenCL support 10/31/2018 12:16 PM GROMACS - 2020
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