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# Project Tracker Status Priority Subject Assignee Updated Target version
1509 GROMACS Task New Low Reduce the distance dependence of shifted potentials for free energies if possible Michael Shirts 07/11/2016 08:10 PM
1515 GROMACS Task New Normal improve g_bar output Szilárd Páll 07/11/2016 08:10 PM
1523 GROMACS Task New Normal add missing code-paths to CUDA emulation kernel 07/11/2016 08:09 PM
2003 GROMACS Task New Normal reconsider various simd flags 07/07/2016 11:23 PM
1855 GROMACS Task New Normal Convert preprocessor use so that symbols are always defined 06/28/2016 02:17 PM
1745 GROMACS Task New Normal Moving to C++11 after Gromacs-5.1 06/01/2016 03:01 PM
1876 GROMACS Task New Normal Reorganize vector input passed to core MD routines 06/01/2016 01:59 PM GROMACS - future
1973 GROMACS Task New Normal OpenCL implementation wish list 05/27/2016 03:42 PM
1947 GROMACS Task New Normal Consider fixing corner case in TinyXML2 Mark Abraham 04/19/2016 01:40 AM
1936 GROMACS Task New Normal treat default-able mdp fields as strings 04/02/2016 10:32 PM GROMACS - future
1828 GROMACS Task New Normal Exception handling in mdrun 10/07/2015 11:36 AM
1785 GROMACS Task New Low no pV term written to energy file when pressure coupling is anisotropic 07/26/2015 01:47 PM GROMACS - future
1758 GROMACS Task New Normal Verlet scheme reorganization / modularization Mark Abraham 07/20/2015 06:33 PM GROMACS - future
1456 GROMACS Task New Low remove the use of nbat->alloc/free pointers Szilárd Páll 06/20/2015 11:53 PM
1246 GROMACS Task New Normal expanded ensemble .tpr cannot be rerun Michael Shirts 06/19/2015 01:56 PM
1729 GROMACS Task New Normal Resolve whether and how to resolve "state" variables stored in .tpr 05/13/2015 10:48 AM GROMACS - future
1490 GROMACS Task New Normal Usage of forward declarations vs typedef vs #include Mark Abraham 01/21/2015 10:23 AM
1211 GROMACS Task New Low improve use of preprocessor macros in CUDA kernels Szilárd Páll 01/12/2015 06:42 PM GROMACS - future
986 GROMACS Task New Normal Handling C++ out-of-memory errors 12/24/2014 08:42 PM GROMACS - future
996 GROMACS Task New Normal C++ MPI Framework Roland Schulz 07/14/2014 11:53 AM GROMACS - future
909 GROMACS Task New Normal Reimplement displacement calculation module 07/14/2014 11:30 AM GROMACS - future
665 GROMACS Task New Normal Port existing trajectory analysis tools to use the new framework 07/14/2014 11:29 AM GROMACS - future
1530 GROMACS Task New Low Offer binary downloads 06/29/2014 02:58 PM
1508 Support Platforms Task New Normal Update master Jenkins build configurations 06/28/2014 03:59 AM
677 GROMACS Task New Normal Make sure manual uses consistent style throughout 06/19/2014 11:49 AM
1373 GROMACS Task New Low Add missing nbnxn tests Mark Abraham 06/09/2014 08:36 PM
765 GROMACS Task New Normal Improving serialization of data structures prior to communication Mark Abraham 05/13/2014 10:04 AM GROMACS - future
1214 GROMACS Task New Normal Keep track of important changes for Changelog Mark Abraham 06/26/2013 11:24 AM
3442 GROMACS Bug Accepted Normal continuing mdrun with -deffnm and pulling does not work 03/15/2020 08:33 AM
3405 GROMACS Bug Accepted Normal intermitted OpenCL regressiontest failures 03/02/2020 11:01 AM
3071 GROMACS Bug Accepted Normal complex.nbnxn-ljpme-LB-geometric failing with OpenCL timing debug mode assertions Szilárd Páll 02/25/2020 03:39 PM GROMACS - 2020.2
2192 GROMACS Bug Accepted Low grompp should read floats (e.g charge) from data files to double, to avoid accumulating round-off error Berk Hess 12/20/2019 12:11 PM GROMACS - 2021
3246 GROMACS Bug Accepted Normal GPU code misses settle error check, simulation crashes with segfault without any further output Artem Zhmurov 12/20/2019 09:52 AM GROMACS - 2021-infrastructure-stable
3234 GROMACS Bug Accepted Normal Signal: Floating point exception Signal code: Floating point divide-by-zero Erik Lindahl 12/16/2019 03:40 PM
2702 GROMACS Bug Accepted Normal PME gather reduction race in OpenCL (and CUDA) 03/28/2019 03:14 PM
1919 GROMACS Bug Accepted Normal static linking issues cause by hwloc support 10/12/2018 10:49 PM GROMACS - future
2233 GROMACS Bug Accepted Normal replica exchange and -append bugged? 03/05/2018 01:38 PM
1839 GROMACS Bug Accepted Low pdb2gmx: Failure to rename non-standard hydrogen atom names after generating missing hydrogens in pdb2gmx 07/09/2016 07:27 PM GROMACS - future
3355 GROMACS Feature Accepted Normal New PME parallel (GPU) scheme Jonathan Vincent 02/12/2020 11:58 AM
3313 GROMACS Feature Accepted Normal Introduce and use opaque types for the DeviceStream and DeviceContext Artem Zhmurov 01/23/2020 12:00 PM GROMACS - 2021-refactoring
2581 GROMACS Feature Accepted Normal User interface for hybrid Monte Carlo 12/20/2019 12:24 PM GROMACS - future
2054 GROMACS Feature Accepted High PME on GPU Aleksei Iupinov 12/20/2019 12:18 PM GROMACS - future
1165 GROMACS Feature Accepted Low Multi-SIMD binaries 12/20/2019 12:00 PM GROMACS - future
1511 GROMACS Feature Accepted Normal add PDBx (ie mmcif) support 10/05/2018 07:14 PM
2310 GROMACS Feature Accepted Low Let mdrun dump coordinates with non-finite energy 10/03/2018 09:47 PM GROMACS - future
2288 GROMACS Feature Accepted Low gmx msd doesn't optimally handle missing input trajectory frames 11/10/2017 11:03 AM
2194 GROMACS Feature Accepted Low xvg output requested as an output option in place of xpm files 05/31/2017 04:26 PM
720 GROMACS Feature Accepted Low permit pdb2gmx to choose a kind of HIS based on proton position 11/17/2016 03:51 PM GROMACS - future
1192 GROMACS Feature Accepted Normal Add support for Verlet scheme with Buckingham Berk Hess 07/11/2016 08:19 PM
1328 GROMACS Feature Accepted Normal Names for selection positions 07/11/2016 08:15 PM
1964 GROMACS Feature Accepted Normal "pull=no" should not produce warnings about "unknown" pull keywords 05/20/2016 02:37 PM
1902 GROMACS Feature Accepted Low Add grompp check that non-excluded atoms are not too close to each other in the starting structure 02/15/2016 01:34 PM
1221 GROMACS Feature Accepted Normal More generic position mapping for selections 06/10/2014 02:58 PM GROMACS - future
907 GROMACS Feature Accepted Normal Add tests for verifying installed headers 03/11/2014 09:15 PM GROMACS - future
3382 GROMACS Task Accepted Normal Split up t_inputrec 02/17/2020 05:28 PM
3322 GROMACS Task Accepted Normal Add reallocate(...) function that does not care about the contents of the buffer Artem Zhmurov 01/22/2020 09:50 AM GROMACS - 2021-refactoring
3321 GROMACS Task Accepted Normal Add D2D wrapper Artem Zhmurov 01/22/2020 09:50 AM GROMACS - 2021-refactoring
3316 GROMACS Task Accepted Normal Context and Stream manager Artem Zhmurov 01/22/2020 09:49 AM GROMACS - 2021-refactoring
2495 GROMACS Task Accepted Normal replace -noconfout with mdp option Mark Abraham 12/28/2019 10:39 AM GROMACS - 2021
1943 GROMACS Task Accepted Low make sure releases are submitted early for Debian Experimental Szilárd Páll 12/20/2019 12:05 PM GROMACS - 2021
1781 GROMACS Task Accepted Normal re-design benchmarking functionality Mark Abraham 12/20/2019 12:03 PM GROMACS - future
3183 GROMACS Task Accepted Normal enable bonded interactions on GPU 12/20/2019 08:32 AM GROMACS - 2021-infrastructure-stable
2822 GROMACS Task Accepted Normal Make nbnxn a module Berk Hess 12/18/2019 10:49 AM GROMACS - future
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
2706 GROMACS Task Accepted Normal Rework classic QM/MM interface 12/02/2019 01:45 PM GROMACS - 2021-infrastructure-stable
2875 GROMACS Task Accepted Normal SIMD version of the free-energy kernel Berk Hess 12/02/2019 01:44 PM GROMACS - 2021-infrastructure-stable
3155 GROMACS Task Accepted Normal Unify DD and CPU-GPU gather & scatter Artem Zhmurov 10/17/2019 03:50 PM GROMACS - 2021-infrastructure-stable
2947 GROMACS Task Accepted Normal make an end to end test for membed 09/24/2019 03:22 PM GROMACS - future
2674 GROMACS Task Accepted Normal Improve domain decomposition for bilayer systems 12/07/2018 04:03 PM GROMACS - future
2448 GROMACS Task Accepted Normal should mdrun -multidir permit only one directory? 03/21/2018 12:10 PM
2240 GROMACS Task Accepted Low GPU emulation mode support for PME missing 09/16/2017 10:02 PM
2166 GROMACS Task Accepted Normal gmx trjconv functionality should check for mismatch between the tpr and the trajectory 05/05/2017 04:32 PM
1907 GROMACS Task Accepted Low keeping compile- and run-time CPU/arch detection consistent 08/01/2016 10:09 PM
1056 GROMACS Task Accepted Normal status of fft5d_threads and fftw3_threads functionality Mark Abraham 07/11/2016 08:21 PM
3249 GROMACS Bug In Progress Low cmake bad tests for avx512 on AMD Erik Lindahl 02/26/2020 05:00 PM
3244 GROMACS Bug In Progress Normal center of mass motion removal with position restraints can lead to artifacts Berk Hess 12/27/2019 10:40 AM GROMACS - 2021
2734 GROMACS Bug In Progress Normal regressiontests/kernel core dumps on ppc64le Paul Bauer 06/15/2019 04:12 PM GROMACS - future
1731 Support Platforms Bug In Progress Normal document jenkins configuration and set up means to track changes 05/31/2017 06:13 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
1618 GROMACS Bug In Progress Normal g_protonate segfaults unconditionally Erik Lindahl 08/17/2015 02:10 PM
3311 GROMACS Feature In Progress Normal GPU infrastructure development 03/20/2020 09:54 AM GROMACS - 2021-refactoring
2915 GROMACS Feature In Progress High GPU direct communications 02/14/2020 12:48 PM
2890 GROMACS Feature In Progress Normal GPU Halo Exchange 02/14/2020 12:41 PM GROMACS - 2021
2891 GROMACS Feature In Progress Normal PME/PP GPU communications 02/14/2020 12:40 PM
3318 GROMACS Feature In Progress Normal Use wrappers for the GPU buffer copy/allocations Artem Zhmurov 01/23/2020 12:01 PM GROMACS - 2021-refactoring
2070 GROMACS Feature In Progress Normal Physical validation testing Michael Shirts 01/03/2020 09:36 PM GROMACS - future
868 GROMACS Feature In Progress Normal Implement parallelization support to analysis framework Kevin Boyd 12/20/2019 11:59 AM GROMACS - 2021
2996 GROMACS Feature In Progress Normal gmxapi execution model Eric Irrgang 12/10/2019 01:57 PM GROMACS - 2021-infrastructure-stable
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
2111 GROMACS Feature In Progress Normal Implement Gaussian screening of electrostatics 02/23/2019 12:33 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
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
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
1332 GROMACS Feature In Progress Normal Supporting multiple end states instead of just A and B Michael Shirts 06/05/2018 03:58 PM
1083 GROMACS Feature In Progress Normal Improve collective error/warning/note handling in mdrun 07/11/2016 08:21 PM
1627 GROMACS Feature In Progress Normal DPD integrator 07/11/2016 08:08 PM
438 GROMACS Feature In Progress Low New tool: g_correl Alexey Shvetsov 06/20/2014 10:38 AM GROMACS - future
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
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
895 GROMACS Feature In Progress Normal g_rmsf previous frame as reference 04/29/2013 07:39 PM GROMACS - future
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