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# Project Tracker Status Priority Subject Assignee Updated Target version
2817 GROMACS Feature In Progress High GPU X/F buffer ops 12/02/2019 12:09 PM GROMACS - 2020-rc1
3029 GROMACS Feature In Progress High GPU force buffer ops + reduction 12/02/2019 12:09 PM GROMACS - 2020-rc1
3093 GROMACS Task In Progress High rework GPU direct halo-exchange related force reduction complexities 12/02/2019 02:17 PM GROMACS - 2020-rc1
3205 GROMACS Task Fix uploaded High address Debian experimental issues 12/07/2019 01:55 AM GROMACS - 2020-rc1
3221 GROMACS Task New High fix the x D2H overlap limitation with GPU update 11/29/2019 01:31 PM GROMACS - 2020-rc1
3159 GROMACS Task In Progress High eliminate regression due to moving gmx_pme_send_coordinates() Alan Gray 12/02/2019 01:59 PM GROMACS - 2020-rc1
3163 GROMACS Bug New High gpuupdate / task assignment stabilization Artem Zhmurov 12/02/2019 01:14 PM GROMACS - 2020-rc1
3226 GROMACS Bug In Progress High Regression tests segfault with GPU update and DD Artem Zhmurov 12/05/2019 03:31 PM GROMACS - 2020-rc1
3189 GROMACS Task In Progress High implement heuristics for switching between different spread/gather kernel layouts Jonathan Vincent 12/04/2019 10:47 AM GROMACS - 2020-rc1
3167 GROMACS Task New High GPU update path user documentation Paul Bauer 12/02/2019 10:00 AM GROMACS - 2020-rc1
2890 GROMACS Feature New High GPU Halo Exchange 10/17/2019 02:00 PM GROMACS - 2020
3082 GROMACS Task New High move launch/synchronization points to clarify task dependencies 10/11/2019 05:53 PM GROMACS - 2020
3208 GROMACS Task New High improve PP-PME tuning 11/22/2019 03:13 PM GROMACS - 2020
2054 GROMACS Feature Accepted High PME on GPU Aleksei Iupinov 10/03/2019 09:41 PM GROMACS - 2020
2453 GROMACS Task Resolved High PME OpenCL porting effort Aleksei Iupinov 06/05/2019 05:32 PM GROMACS - 2020
3142 GROMACS Feature In Progress High centralize and clarify GPU force buffer clearing 12/02/2019 12:09 PM GROMACS - 2021-infrastructure-stable
2816 GROMACS Feature New High GPU offload / optimization for update&constraits, buffer ops and multi-gpu communication Alan Gray 12/02/2019 02:43 PM GROMACS - 2021-infrastructure-stable
3160 GROMACS Feature In Progress High implement direct comm for different src/target memory spaces Alan Gray 12/02/2019 09:52 AM GROMACS - 2021-infrastructure-stable
2888 GROMACS Feature In Progress High CUDA Update and Constraints module Artem Zhmurov 12/06/2019 10:45 AM GROMACS - 2021-infrastructure-stable
2107 GROMACS Task Accepted High Change to clang-format 08/02/2019 07:30 PM
2519 GROMACS Task New High Improve/remove PME OpenCL kernel barriers 02/15/2019 06:34 PM
2573 GROMACS Bug New High Different mdp files describing the same change yield different free energy on the same trajectory 07/19/2018 06:52 PM
2580 GROMACS Bug Feedback wanted High sc-coul option yields different free energy estimate on a ligand with zero partial charge 09/11/2018 08:10 AM
2600 GROMACS Bug New High coul-lambdas turns off all coulombic interactions in system instead of the molecule specificed in the couple-moltype 08/07/2018 06:50 PM
2637 GROMACS Bug New High gmx solvate tears apart molecules 09/11/2018 07:43 PM
2792 GROMACS Task New High Improvement of PME gather and spread CUDA kernels 10/30/2019 01:29 PM
2891 GROMACS Feature New High PME/PP GPU communications 12/02/2019 09:59 AM
2915 GROMACS Feature New High GPU direct communications 10/24/2019 10:59 AM
2099 Support Platforms Feature New High sharing accounts/credentials 12/06/2017 08:11 PM
2071 GROMACS Task In Progress High Low accuracy default settings yield incorrect liquid densities Berk Hess 01/05/2018 03:32 PM
2188 TNG trajectory library Feature Resolved High Masses missing from TNG specification Magnus Lundborg 06/13/2017 05:08 PM
2935 Support Platforms Bug New High redmine issue updates about gerrit uploads stopped working 06/11/2019 01:42 PM Support Platforms - current
2229 GROMACS Feature New High Full Object Oriented Modularization of GROMACS MDRUN Codebase Mark Abraham 08/22/2018 05:03 PM GROMACS - future
2756 GROMACS Task In Progress Normal gmxapi integration testing 12/03/2019 06:20 PM GROMACS - 2020-rc1
2958 GROMACS Bug New Normal Compiling master (to become 2020) using CUDA 9.0 12/02/2019 01:12 PM GROMACS - 2020-rc1
2990 GROMACS Bug New Normal ARM neon SIMD4 error 12/09/2019 02:21 PM GROMACS - 2020-rc1
3010 GROMACS Task In Progress Normal upgrade OpenCL stack on bs-gpu01 10/29/2019 05:41 PM GROMACS - 2020-rc1
3017 GROMACS Bug New Normal ddBalanceRegionHandler triggers need fixing 12/02/2019 01:13 PM GROMACS - 2020-rc1
3037 GROMACS Task New Normal add missing cylcle counters related to buffer ops/reduction launches 11/27/2019 03:33 PM GROMACS - 2020-rc1
3125 GROMACS Bug New Normal OpenCL on Volta and Turing borken 12/02/2019 01:13 PM GROMACS - 2020-rc1
3168 GROMACS Feature New Normal GPU update release notes 11/14/2019 06:03 PM GROMACS - 2020-rc1
3171 GROMACS Task New Normal schedule CPU H2D force contribution in separate stream 11/29/2019 12:14 AM GROMACS - 2020-rc1
3183 GROMACS Task Accepted Normal enable bonded interactions on GPU 12/02/2019 01:14 PM GROMACS - 2020-rc1
3207 GROMACS Task New Normal Add cycle counting to StatePropagatorDataGpu 11/25/2019 04:39 PM GROMACS - 2020-rc1
3220 GROMACS Task New Normal change rolling pruning scheduling with GPU update 11/29/2019 01:25 PM GROMACS - 2020-rc1
2979 GROMACS Task Accepted Normal Reconsider default 1 OpenMP thread per thread-MPI rank Berk Hess 12/09/2019 01:59 PM GROMACS - 2020-rc1
3230 GROMACS Bug New Normal mdrun-test -ntmpi 2 deadlock in calculateForces in density fitting Christian Blau 12/05/2019 03:27 PM GROMACS - 2020-rc1
3130 GROMACS Task New Normal Interim handling of gmxapi data references. Eric Irrgang 12/05/2019 02:12 PM GROMACS - 2020-rc1
3136 GROMACS Bug New Normal gmxapi.operation data flow topology unclear or incomplete Eric Irrgang 12/02/2019 09:47 AM GROMACS - 2020-rc1
2722 GROMACS Bug New Normal gmxapi may over-manage RPATH Mark Abraham 12/04/2019 11:32 AM GROMACS - 2020-rc1
3131 GROMACS Task New Normal support ccache with clang-tidy Mark Abraham 10/29/2019 05:41 PM GROMACS - 2020-rc1
2974 GROMACS Bug New Normal position-restraints regressiontest fails on intel GPU with OpenCL 12/04/2019 06:18 PM GROMACS - 2019.5
3206 GROMACS Bug New Normal 2 not-critical bugs in analyse tool 11/27/2019 12:27 AM GROMACS - 2019.5
3225 GROMACS Bug Fix uploaded Normal gmx angle tool erroneously calculate torsion angles (dihedrals) near 180 degrees boundary 12/08/2019 12:57 AM GROMACS - 2019.5
2767 GROMACS Bug Fix uploaded Normal grompp warns about md + FEP even for fully coupled states Berk Hess 12/06/2019 02:43 PM GROMACS - 2019.5
3178 GROMACS Bug Accepted Normal Fatal Error when launching mdrun on host with busy/unavailable GPU(s) Szilárd Páll 10/28/2019 10:38 PM GROMACS - 2019.5
1587 GROMACS Task New Normal improve the configurability of regression tests 01/18/2019 06:17 AM GROMACS - 2020
1925 GROMACS Task In Progress Normal remove concept of unilateral global communication 07/15/2019 06:42 PM GROMACS - 2020
2053 GROMACS Task New Normal refine notation in GPU code 09/04/2019 01:47 PM GROMACS - 2020
2059 GROMACS Task In Progress Normal Separate different types of data in t_state 10/12/2018 10:36 PM GROMACS - 2020
2169 GROMACS Task New Normal remove 'continuation' mdp option 10/12/2018 10:36 PM GROMACS - 2020
2353 GROMACS Task New Normal improve on relative tolerance for constructing tables 10/30/2018 04:17 AM GROMACS - 2020
2390 GROMACS Bug Feedback wanted Normal GROMACS build system should check for valid nvcc flags before use 01/30/2019 06:16 PM GROMACS - 2020
2475 GROMACS Task New Normal make OpenCL 1st class-citizen in the build system 10/30/2018 12:01 PM GROMACS - 2020
2498 GROMACS Task New Normal OpenCL memory pinning/mapping 10/30/2018 12:07 PM GROMACS - 2020
2518 GROMACS Task New Normal redesign task-assignment code for OpenCL 12/28/2018 12:38 PM GROMACS - 2020
2522 GROMACS Task New Normal OpenCL context duplication 10/30/2018 12:07 PM GROMACS - 2020
2524 GROMACS Task New Normal struct alignment/packing for OpenCL host & device code 10/30/2018 12:06 PM GROMACS - 2020
2581 GROMACS Feature Accepted Normal User interface for hybrid Monte Carlo 10/15/2018 05:21 PM GROMACS - 2020
2615 GROMACS Feature Accepted Normal Switch to Python3 07/05/2019 02:57 PM GROMACS - 2020
2671 GROMACS Task New Normal replace constants like M_PI 10/05/2018 08:58 AM GROMACS - 2020
2675 GROMACS Task In Progress Normal bonded CUDA offload task 10/29/2019 03:11 PM GROMACS - 2020
2686 GROMACS Task New Normal add tests for gpu bonded interactions 11/29/2018 10:44 AM GROMACS - 2020
2697 GROMACS Task New Normal improve FFT library flavor/version reporting 12/10/2018 01:49 PM GROMACS - 2020
2710 GROMACS Feature New Normal Separate dvdl for each molecule (of couple-moltype) when running FEP 10/26/2018 10:24 AM 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
2728 GROMACS Bug New Normal Fix NB kernel picking 11/02/2018 03:51 PM GROMACS - 2020
2770 GROMACS Task New Normal change branch maintenance policy 11/29/2018 02:51 PM GROMACS - 2020
2771 GROMACS Task New Normal Size independent Hessian for normal mode analysis 12/08/2018 08:06 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
2806 GROMACS Feature New Normal SIMD algorithms for ARM SVE // nobnonded cluster and otheres 12/12/2018 05:52 PM GROMACS - 2020
2839 GROMACS Task New Normal make module and file naming consistent 04/09/2019 04:27 PM GROMACS - 2020
2862 GROMACS Bug In Progress Normal Division by zero in restrained dihedrals 04/01/2019 11:53 AM GROMACS - 2020
2896 GROMACS Feature In Progress Normal Python packaging 11/20/2019 04:37 PM GROMACS - 2020
2934 GROMACS Feature New Normal GPU X Buffer ops 09/24/2019 06:07 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
2957 GROMACS Feature New Normal add support for the Hygon Dhyana architecture 05/21/2019 01:00 PM GROMACS - 2020
2965 GROMACS Task New Normal Performance of GPU direct communications 11/22/2019 12:39 PM GROMACS - 2020
2976 GROMACS Task New Normal Basic math for Multidimensional arrays 08/04/2019 09:44 PM GROMACS - 2020
2985 GROMACS Feature New Normal Python package documentation 11/08/2019 08:55 PM GROMACS - 2020
2987 GROMACS Bug New Normal assess the bonded GPU task assignment default 10/21/2019 04:15 PM GROMACS - 2020
2992 GROMACS Task New Normal Split hw_opt in const user options and dynamic settings 09/24/2019 03:23 PM GROMACS - 2020
2994 GROMACS Feature New Normal Data flow topology in gmxapi 2020 06/24/2019 01:53 PM GROMACS - 2020
2997 GROMACS Task New Normal improve performance of alchemical free energy calculations 06/24/2019 03:07 PM GROMACS - 2020
3001 GROMACS Task New Normal explore simplifying virial and shift force reduction 06/25/2019 04:03 PM GROMACS - 2020
3008 GROMACS Task New Normal verify block size choice of CUDA bonded kernel 06/26/2019 08:38 PM GROMACS - 2020
3014 GROMACS Task New Normal gmxapi example Python scripts 06/28/2019 11:07 AM GROMACS - 2020
3021 GROMACS Feature Feedback wanted Normal Completion of docs for GPU developments 11/01/2019 06:29 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
3031 GROMACS Task New Normal evaluate the impact of particle order on PME 08/21/2019 06:08 PM GROMACS - 2020
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