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# Project Tracker Status Priority Subject Assignee Updated Target version
3155 GROMACS Task Accepted Normal Unify DD and CPU-GPU gather & scatter Artem Zhmurov 10/17/2019 03:50 PM GROMACS - 2021-infrastructure-stable
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
3183 GROMACS Task Accepted Normal enable bonded interactions on GPU 12/02/2019 01:14 PM GROMACS - 2020-rc1
3203 GROMACS Task Accepted Normal Tools should check that input is valid when first using it Paul Bauer 12/03/2019 05:26 PM GROMACS - 2021-infrastructure-stable
438 GROMACS Feature In Progress Low New tool: g_correl Alexey Shvetsov 06/20/2014 10:38 AM GROMACS - future
629 Support Platforms Task In Progress Normal List of users needs cleanup Rossen Apostolov 02/21/2018 02:07 PM
867 GROMACS Task In Progress Normal Update Doxygen documentation for C++ code Teemu Murtola 07/11/2016 08:28 PM
868 GROMACS Feature In Progress Normal Implement parallelization support to analysis framework Kevin Boyd 02/07/2019 02:08 AM GROMACS - 2020
869 GROMACS Task In Progress Normal Make analysis data histogramming and multipoint data easier to use in parallel Teemu Murtola 07/11/2016 08:28 PM
895 GROMACS Feature In Progress Normal g_rmsf previous frame as reference 04/29/2013 07:39 PM GROMACS - future
920 GROMACS Task In Progress Normal Add test framework for trajectory analysis modules Teemu Murtola 07/11/2016 08:27 PM
1010 GROMACS Task In Progress Normal Better support for multiple AnalysisData datasets Teemu Murtola 07/11/2016 08:23 PM
1053 GROMACS Feature In Progress Normal L-BFGS doesn't use constraints or call do_em_step Berk Hess 01/18/2013 11:00 AM GROMACS - future
1083 GROMACS Feature In Progress Normal Improve collective error/warning/note handling in mdrun 07/11/2016 08:21 PM
1168 GROMACS Feature In Progress Low g_density does not do what users think it does, given PBC over z and constant pressure simulation Erik Lindahl 10/20/2018 12:49 AM GROMACS - future
1198 TNG trajectory library Feature In Progress Normal Full documentation for the high-level API Magnus Lundborg 06/25/2013 10:05 PM TNG trajectory library - version 2
1332 GROMACS Feature In Progress Normal Supporting multiple end states instead of just A and B Michael Shirts 06/05/2018 03:58 PM
1367 TNG trajectory library Feature In Progress Normal Break tng_io.c into smaller files Magnus Lundborg 10/25/2013 10:49 AM TNG trajectory library - version 1
1618 GROMACS Bug In Progress Normal g_protonate segfaults unconditionally Erik Lindahl 08/17/2015 02:10 PM
1627 GROMACS Feature In Progress Normal DPD integrator 07/11/2016 08:08 PM
1731 Support Platforms Bug In Progress Normal document jenkins configuration and set up means to track changes 05/31/2017 06:13 PM
1815 Support Platforms Task In Progress Normal implement and execute plan for new releng machinery 10/15/2016 05:37 PM
1843 GROMACS Bug In Progress Normal pbc=xy with 2 walls floating point exception with the verlet scheme Berk Hess 10/31/2016 11:35 AM
1879 GROMACS Task In Progress Low make the GROMACS OpenCL kernel work on Gallium 11/30/2018 05:46 PM GROMACS - future
1925 GROMACS Task In Progress Normal remove concept of unilateral global communication 07/15/2019 06:42 PM GROMACS - 2020
2017 GROMACS Task In Progress Normal Modularize simulation option storage and reading from mdp files Christian Blau 04/06/2018 06:07 PM GROMACS - future
2059 GROMACS Task In Progress Normal Separate different types of data in t_state 10/12/2018 10:36 PM GROMACS - 2020
2070 GROMACS Feature In Progress Normal Physical validation testing Michael Shirts 10/12/2018 10:36 PM GROMACS - 2020
2071 GROMACS Task In Progress High Low accuracy default settings yield incorrect liquid densities Berk Hess 01/05/2018 03:32 PM
2111 GROMACS Feature In Progress Normal Implement Gaussian screening of electrostatics 02/23/2019 12:33 PM
2238 GROMACS Task In Progress Normal GPU emulation mode support for rolling pruning missing Berk Hess 12/21/2017 03:21 PM
2281 GROMACS Task In Progress Normal Represent data on regularly spaced N-dimensional grids. Christian Blau 08/06/2019 08:48 AM GROMACS - 2020
2368 GROMACS Task In Progress Normal update implementation of gmx msd Kevin Boyd 11/03/2018 07:43 PM GROMACS - future
2395 GROMACS Task In Progress Normal break up commrec Mark Abraham 12/02/2019 01:24 PM GROMACS - 2021-infrastructure-stable
2426 GROMACS Feature In Progress Normal Trajectory analysis tool for functional mode analysis by partial least squares fitting (PLS-FMA) 10/03/2018 11:31 PM GROMACS - future
2452 GROMACS Task In Progress Normal Reduce data dependencies in mdrun algorithms Berk Hess 03/14/2018 08:47 PM
2587 GROMACS Feature In Progress Normal Provide Context (e.g. to runner code) to manage client and runtime environment 10/15/2018 03:34 PM
2620 GROMACS Feature In Progress Normal MD signaling API 03/02/2019 01:24 AM
2675 GROMACS Task In Progress Normal bonded CUDA offload task 10/29/2019 03:11 PM GROMACS - 2020
2696 GROMACS Task In Progress Normal ensure PME queue is flushed Szilárd Páll 12/31/2018 11:21 AM GROMACS - future
2727 GROMACS Task In Progress Low Move non-analysis functions out of gmxana 01/20/2019 07:48 PM GROMACS - 2020
2734 GROMACS Bug In Progress Normal regressiontests/kernel core dumps on ppc64le Paul Bauer 06/15/2019 04:12 PM GROMACS - future
2756 GROMACS Task In Progress Normal gmxapi integration testing 12/03/2019 06:20 PM GROMACS - 2020-rc1
2766 GROMACS Task In Progress Normal Improve hardware option selection Kevin Boyd 12/20/2018 06:40 PM GROMACS - 2020
2791 GROMACS Feature In Progress Normal Implement a module for lambda-dynamics simulations (lambda_site module) Thomas Ullmann 03/01/2019 01:36 AM GROMACS - future
2817 GROMACS Feature In Progress High GPU X/F buffer ops 12/02/2019 12:09 PM GROMACS - 2020-rc1
2818 GROMACS Task In Progress Normal bonded GPU kernel fusion Magnus Lundborg 07/03/2019 09:01 PM
2850 GROMACS Task In Progress Normal assess Raptor Talos for testing Szilárd Páll 02/12/2019 01:14 PM
2862 GROMACS Bug In Progress Normal Division by zero in restrained dihedrals 04/01/2019 11:53 AM GROMACS - 2020
2888 GROMACS Feature In Progress High CUDA Update and Constraints module Artem Zhmurov 12/06/2019 10:45 AM GROMACS - 2021-infrastructure-stable
2896 GROMACS Feature In Progress Normal Python packaging 11/20/2019 04:37 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
2998 GROMACS Task In Progress Normal Update Python detection 12/02/2019 09:58 AM GROMACS - 2021-infrastructure-stable
3010 GROMACS Task In Progress Normal upgrade OpenCL stack on bs-gpu01 10/29/2019 05:41 PM GROMACS - 2020-rc1
3029 GROMACS Feature In Progress High GPU force buffer ops + reduction 12/02/2019 12:09 PM GROMACS - 2020-rc1
3033 GROMACS Task In Progress Normal Clean up and modernize googletest bundling and usage 08/24/2019 05:23 PM GROMACS - 2021-infrastructure-stable
3093 GROMACS Task In Progress High rework GPU direct halo-exchange related force reduction complexities 12/02/2019 02:17 PM GROMACS - 2020-rc1
3142 GROMACS Feature In Progress High centralize and clarify GPU force buffer clearing 12/02/2019 12:09 PM GROMACS - 2021-infrastructure-stable
3158 GROMACS Task In Progress Normal use MPI_Isend() in sendFToPpCudaDirect and receiveCoordinatesFromPpCudaDirect Alan Gray 11/07/2019 05:26 PM
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
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
3186 GROMACS Task In Progress Normal Update Constant/Variable naming in the PME GPU kernels. 10/30/2019 11:23 AM
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
3201 GROMACS Task In Progress Normal Convert mdp parameters to key value tree 11/06/2019 06:06 PM
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
1030 GROMACS Feature Fix uploaded Low adding -tu option to some analysis tools Rossen Apostolov 07/11/2016 08:22 PM
1985 GROMACS Bug Fix uploaded Low CUDA build system refactoring awaiting review 10/15/2018 05:21 PM GROMACS - 2020
2180 Support Platforms Feature Fix uploaded Low releng matrices would work better with a hint for execution 05/19/2017 01:02 AM
2628 GROMACS Bug Fix uploaded Normal GMXRC removes trailing colon from existing MANPATH 08/28/2018 03:13 PM
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
2859 GROMACS Task Fix uploaded Normal Change ArrayRef iterator type from pointer to std::iterator 02/08/2019 11:00 PM
3205 GROMACS Task Fix uploaded High address Debian experimental issues 12/07/2019 01:55 AM GROMACS - 2020-rc1
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
652 GROMACS Task Blocked, need info Normal Change selection method implementation to use C++ 04/23/2017 08:05 PM GROMACS - future
921 GROMACS Feature Blocked, need info Normal Default index groups and selections 07/11/2016 08:27 PM
2582 GROMACS Bug Blocked, need info Normal Compilation issues with CUDA V9.1.85 and both gcc5 and gcc6 Szilárd Páll 07/23/2018 07:46 PM
2733 GROMACS Bug Blocked, need info Normal MdrunUtilityMpiUnitTests timesout on i686 and armv7hl with OpenMPI 2.1.5 Paul Bauer 11/08/2018 04:27 PM
2762 GROMACS Bug Blocked, need info Normal incorrect results with Ubuntu 18.04 / glibc 2.27 (?) and >20 threads 07/01/2019 11:26 PM
3101 GROMACS Bug Blocked, need info Normal detect compilation failed 09/24/2019 05:26 PM
837 Support Platforms Task Resolved Low Consider subproject organization of the Gromacs project 07/14/2014 12:07 PM
1229 TNG trajectory library Feature Resolved Normal Selection groups Magnus Lundborg 11/29/2013 04:38 PM TNG trajectory library - version 1
1967 Support Platforms Bug Resolved Normal Documentation pages generated by Jenkins do not render properly 08/27/2016 02:04 AM
2188 TNG trajectory library Feature Resolved High Masses missing from TNG specification Magnus Lundborg 06/13/2017 05:08 PM
2451 GROMACS Feature Resolved Normal Linear virtual sites with fixed distance David van der Spoel 09/16/2019 01:15 PM
2453 GROMACS Task Resolved High PME OpenCL porting effort Aleksei Iupinov 06/05/2019 05:32 PM GROMACS - 2020
2585 GROMACS Feature Resolved Normal Infrastructure supporting external API 03/31/2019 04:47 PM
2586 GROMACS Feature Resolved Normal Versioned libgmxapi target for build, install, headers, docs 03/02/2019 01:32 AM
2623 GROMACS Task Resolved Normal Allow extensible MDModules and forceProviders. 10/15/2018 03:44 PM
2893 GROMACS Task Resolved Normal Integrate gmxapi Python package Eric Irrgang 10/23/2019 09:16 AM GROMACS - 2020
2894 GROMACS Task Resolved Normal Wrap importable Python code. Eric Irrgang 05/09/2019 11:30 AM GROMACS - 2020
2895 GROMACS Task Resolved Normal gmxapi Output proxy establishes execution dependency. Eric Irrgang 03/29/2019 05:18 PM GROMACS - 2020
2912 GROMACS Task Resolved Normal C++ extension module for Python bindings Eric Irrgang 07/05/2019 09:00 AM
694 Support Platforms Feature Feedback wanted Normal Write instructions/policy for issue handling Rossen Apostolov 05/31/2017 05:41 PM
1252 TNG trajectory library Bug Feedback wanted Normal residual ids and atomIDs Magnus Lundborg 06/12/2013 10:35 AM TNG trajectory library - version 1
1377 GROMACS Feature Feedback wanted Low Replica exchange if replicas not in ascendent T David van der Spoel 06/23/2016 03:48 PM
1442 GROMACS Bug Feedback wanted Normal Not consistent solvation free energies differencies Michael Shirts 07/11/2016 08:13 PM
1551 Support Platforms Bug Feedback wanted Normal git index.lock issue 05/31/2017 05:37 PM
1648 GROMACS Bug Feedback wanted Normal Atoms with zero LJ parameters but partial charges appear to cause crashes in free energy calculations when perturbed in the presence of other charges Michael Shirts 06/25/2015 06:07 AM
1880 GROMACS Bug Feedback wanted Normal PP-PME load balancing issue Berk Hess 10/03/2018 09:45 PM GROMACS - future
1977 GROMACS Bug Feedback wanted Low warning: __WORDSIZE not defined 09/21/2018 06:19 PM GROMACS - 2020
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