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# Project Tracker Status Priority Subject Assignee Updated Target version
1105 Benchmark suite Feature New Normal produce a benchmark suite 09/13/2016 10:31 PM
1106 Benchmark suite Feature New Normal publish benchmark numbers 06/19/2014 12:08 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
1442 GROMACS Bug Feedback wanted Normal Not consistent solvation free energies differencies Michael Shirts 07/11/2016 08:13 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
2147 GROMACS Bug Feedback wanted Normal Parrinello-Rahman barostat not properly working 06/06/2017 07:53 AM
2168 GROMACS Task Feedback wanted Normal Design for multiple comparisons against same test reference data 05/08/2017 02:45 PM GROMACS - future
2218 GROMACS Feature Feedback wanted Normal A tiny feature: damping for umbrella pull 08/16/2017 07:20 PM
2390 GROMACS Bug Feedback wanted Normal GROMACS build system should check for valid nvcc flags before use 12/20/2019 12:13 PM GROMACS - 2021
2482 GROMACS Bug Feedback wanted Normal Atoms/molecules in freezegrps move and system crashes 05/18/2018 07:13 PM
2513 GROMACS Bug Feedback wanted Normal ref_t and temperature incorrect with coulomb-type = user Yu Du 05/31/2018 04:05 PM
2828 GROMACS Bug Feedback wanted Normal Installation issue on Power 9 system with SIMD support 01/18/2019 11:54 AM
2896 GROMACS Feature Feedback wanted Normal Python packaging 01/16/2020 07:11 PM GROMACS - 2021-refactoring
3021 GROMACS Feature Feedback wanted Normal Completion of docs for GPU developments 03/02/2020 03:58 PM GROMACS - 2020.2
3028 GROMACS Bug Feedback wanted Normal install fail on Centos 6 07/15/2019 12:32 PM
3032 GROMACS Feature Feedback wanted Normal Clean up dev-manual structure 12/11/2019 11:27 AM GROMACS - 2021-infrastructure-stable
3047 GROMACS Task Feedback wanted Normal Set required versions for GROMACS 2021 02/20/2020 11:42 AM
3055 GROMACS Bug Feedback wanted Normal Error in gmx xpm2ps 08/22/2019 03:27 PM
3058 GROMACS Bug Feedback wanted Normal Error when using a large PME grid on a GPU 09/04/2019 07:26 PM
3077 GROMACS Task Feedback wanted Normal PME/PP GPU Comms unique pointer deletion causes seg fault when CUDA calls exist in destructor 11/01/2019 06:56 PM
3134 GROMACS Feature Feedback wanted Normal gmxapi Python exception names may need improvement Eric Irrgang 10/13/2019 01:50 PM
3243 GROMACS Bug Feedback wanted Normal Convert GROMACS 1 OpenMP thread per rank fatal error into a warning 12/27/2019 10:31 AM
3395 GROMACS Feature Feedback wanted Normal Consider scripted composition of Dockerfiles 03/16/2020 12:16 PM
3413 GROMACS Bug Feedback wanted Normal COMM Removal Failure in GROMACS 2020.1 03/12/2020 02:31 PM
1377 GROMACS Feature Feedback wanted Low Replica exchange if replicas not in ascendent T David van der Spoel 06/23/2016 03:48 PM
3174 GROMACS Task Feedback wanted Low Proposed gmxapi syntax update: "input" and "output" key word arguments -> "inputs" and "outputs" Eric Irrgang 10/23/2019 06:34 PM
2453 GROMACS Task Resolved High PME OpenCL porting effort Aleksei Iupinov 12/20/2019 12:18 PM GROMACS - 2021
2254 GROMACS Feature Resolved Normal GPU extensions for Google Tests 10/06/2020 12:15 PM
2451 GROMACS Feature Resolved Normal Linear virtual sites with fixed distance David van der Spoel 09/16/2019 01:15 PM
2522 GROMACS Task Resolved Normal OpenCL context duplication 03/11/2020 04:15 PM GROMACS - future
2585 GROMACS Feature Resolved Normal Infrastructure supporting external API 12/11/2019 12:39 PM
2628 GROMACS Bug Resolved Normal GMXRC removes trailing colon from existing MANPATH 11/02/2020 11:45 AM
2859 GROMACS Task Resolved Normal Change ArrayRef iterator type from pointer to std::iterator 06/26/2020 06:15 PM
2998 GROMACS Task Resolved Normal Update Python detection 04/23/2020 04:45 PM GROMACS - 2021-infrastructure-stable
3041 GROMACS Task Resolved Normal Remove workaround for gcc bug 58265 06/19/2020 04:45 PM
3125 GROMACS Bug Resolved Normal OpenCL on Volta and Turing borken 02/27/2020 11:01 AM GROMACS - 2020.2
3219 GROMACS Bug Resolved Normal MANPATH setting is fragile 11/02/2020 11:45 AM
3271 GROMACS Task Resolved Normal Adopt PEP-518 for Python package build system configuration. 04/09/2020 10:15 PM GROMACS - 2021-infrastructure-stable
3283 GROMACS Feature Resolved Normal Support for the string method with swarms of trajectories in GROMACS 03/01/2020 01:16 PM GROMACS - 2021
3285 GROMACS Feature Resolved Normal Run simulations from the same tpr file with different random seeds 02/27/2020 11:22 PM GROMACS - future
3290 GROMACS Task Resolved Normal Require CMake >= 3.12 04/14/2020 02:45 PM GROMACS - 2021-refactoring
3297 GROMACS Task Resolved Normal Require gcc > 5 04/30/2020 11:00 AM GROMACS - 2021-infrastructure-stable
3314 GROMACS Task Resolved Normal Platform agnostic DeviceStream Artem Zhmurov 03/20/2020 09:55 AM GROMACS - 2021-refactoring
3315 GROMACS Task Resolved Normal Platform agnostic DeviceContext Artem Zhmurov 03/11/2020 04:15 PM GROMACS - 2021-refactoring
3317 GROMACS Task Resolved Normal Improve testing of the GPU code Artem Zhmurov 10/06/2020 12:15 PM GROMACS - 2021-refactoring
3393 GROMACS Feature Resolved Normal Allow gmxapi.commandline_operation to use STDIN Eric Irrgang 02/25/2020 05:15 PM GROMACS - 2021-infrastructure-stable
3403 GROMACS Bug Resolved Normal solvation free energy with couple-intramol set to no 12/10/2020 02:45 PM
3422 GROMACS Task Resolved Normal Implement modular checkpointing for modular simulator Pascal Merz 09/16/2020 09:45 AM GROMACS - 2021-infrastructure-stable
3441 GROMACS Bug Resolved Normal Ewald surface-epsilon is incorrect Berk Hess 03/18/2020 11:15 PM GROMACS - 2020.2
3444 GROMACS Bug Resolved Normal do_dssp does not work(gmx 2020 and 2020.1) Christian Blau 06/10/2020 02:45 PM GROMACS - 2020.2
3154 GROMACS Task Resolved Low Update use of Python subprocess for >=3.5 04/09/2020 10:15 PM
3380 GROMACS Bug Resolved Low IBM VSX checks fail with gcc-10 Erik Lindahl 04/30/2020 01:30 PM GROMACS - 2020.2
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 01/17/2020 08:40 AM
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 Erik Lindahl 12/27/2019 10:52 AM
3265 GROMACS Bug Blocked, need info Low regressiontests/complex fails on ppc64le Erik Lindahl 01/09/2020 05:00 PM
3310 GROMACS Bug Blocked, need info Low Thread affinity on Mac OS 02/27/2020 11:10 PM
3160 GROMACS Feature Fix uploaded High implement direct comm for different src/target memory spaces Alan Gray 02/14/2020 11:28 AM GROMACS - 2021-infrastructure-stable
3408 GROMACS Bug Fix uploaded Normal Gmxapi* tests segfault in rpmbuild Eric Irrgang 03/23/2020 01:27 PM GROMACS - 2020.2
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 12/20/2019 12:07 PM GROMACS - 2021
2071 GROMACS Task In Progress High Low accuracy default settings yield incorrect liquid densities Berk Hess 01/05/2018 03:32 PM
2915 GROMACS Feature In Progress High GPU direct communications 02/14/2020 12:48 PM
3093 GROMACS Task In Progress High rework GPU direct halo-exchange related force reduction complexities 02/14/2020 11:35 AM GROMACS - 2021-infrastructure-stable
3189 GROMACS Task In Progress High implement heuristics for switching between different spread/gather kernel layouts Jonathan Vincent 01/29/2020 04:18 PM GROMACS - 2021-infrastructure-stable
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 12/20/2019 11:59 AM GROMACS - 2021
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
1332 GROMACS Feature In Progress Normal Supporting multiple end states instead of just A and B Michael Shirts 06/05/2018 03:58 PM
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
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
1925 GROMACS Task In Progress Normal remove concept of unilateral global communication 12/29/2019 10:35 AM GROMACS - 2021
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 12/27/2019 04:42 PM GROMACS - 2021
2070 GROMACS Feature In Progress Normal Physical validation testing Michael Shirts 01/03/2020 09:36 PM GROMACS - future
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
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 12/15/2019 11:51 AM 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
2675 GROMACS Task In Progress Normal bonded CUDA offload task 02/12/2020 05:54 PM GROMACS - 2021
2696 GROMACS Task In Progress Normal ensure PME queue is flushed Szilárd Páll 12/31/2018 11:21 AM GROMACS - future
2698 GROMACS Task In Progress Normal gmxapi documentation integration 01/29/2020 03:59 PM GROMACS - 2021-infrastructure-stable
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 01/16/2020 05:12 PM GROMACS - 2021-refactoring
2766 GROMACS Task In Progress Normal Improve hardware option selection Kevin Boyd 12/20/2019 02:34 PM GROMACS - 2021
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
2818 GROMACS Task In Progress Normal bonded GPU kernel fusion Magnus Lundborg 07/03/2019 09:01 PM
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