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# Project Tracker Status Priority Subject Assignee Updated Target version
2556 GROMACS Feature New Normal make default selections suitable for DNA and RNA Mark Abraham 06/20/2018 01:48 PM
2538 GROMACS Task New Normal organize more of the PME GPU code along task-specific lines Mark Abraham 05/31/2018 05:41 PM
2535 GROMACS Task New Normal consider compiling opencl fft kernels once 05/31/2018 01:33 PM
2532 GROMACS Task New Normal enable queue priorities in OpenCL 05/29/2018 02:29 PM
2526 GROMACS Bug New Normal Bug of gmx hbond 05/30/2018 03:12 PM
2521 GROMACS Task New Normal Implement alternating PME/NB wait for OpenCL 10/15/2018 12:39 PM
2520 GROMACS Task New Normal Treat OpenCL kernel width more diligently 05/24/2018 06:21 PM
2513 GROMACS Bug Feedback wanted Normal ref_t and temperature incorrect with coulomb-type = user Yu Du 05/31/2018 04:05 PM
2488 GROMACS Task New Normal use MPI non-blocking collectives to overlap pull comm 04/25/2018 04:19 PM
2482 GROMACS Bug Feedback wanted Normal Atoms/molecules in freezegrps move and system crashes 05/18/2018 07:13 PM
2473 GROMACS Bug New Normal mdrun sometimes stalls due to large coordinates with no constraints 04/04/2018 10:15 PM
2469 GROMACS Task New Normal implement GPU timer reduction for reporting 03/27/2018 05:08 PM
2464 GROMACS Task New Normal GPU performance goals overview 03/26/2018 10:42 AM
2462 GROMACS Task New Normal consider adding STL misuse tests 03/23/2018 01:23 AM
2460 GROMACS Bug New Normal Allow inclusion of user libraries through CMake cache variables 03/28/2018 08:47 PM
2456 GROMACS Task New Normal Add a pull module external potential tests 03/15/2018 03:02 PM
2452 GROMACS Task In Progress Normal Reduce data dependencies in mdrun algorithms Berk Hess 03/14/2018 08:47 PM
2451 GROMACS Feature Resolved Normal Linear virtual sites with fixed distance David van der Spoel 09/16/2019 01:15 PM
2448 GROMACS Task Accepted Normal should mdrun -multidir permit only one directory? 03/21/2018 12:10 PM
2445 GROMACS Task New Normal Decide if/how to check for incompatible user input to mdrun for bonds and vsites 03/13/2018 02:02 PM
2435 GROMACS Task New Normal identify and note about/tune task offload in GPU-bound runs 03/02/2018 04:08 PM
2429 GROMACS Feature New Normal Add option of periodic chain topology to pdb2gmx 03/10/2018 01:01 PM
2428 GROMACS Feature New Normal Add way of selecting interactive arguments of pdb2gmx by string rather than an index 02/27/2018 06:28 PM
2427 GROMACS Bug New Normal gmx select gives syntax error for selection involving evaluating simple arithmetic expression 02/27/2018 05:15 PM
2422 GROMACS Task New Normal write C kernel for tables in Verlet scheme 02/26/2018 01:38 PM
2412 GROMACS Task New Normal attempt to do better FFTW planning 03/15/2018 05:01 PM
2393 GROMACS Bug New Normal incorrect error message with omitted command line flag before its argument 01/24/2018 11:24 PM
2382 GROMACS Task New Normal Simplify Doxygen guidelines 01/13/2018 12:40 AM
2376 GROMACS Task New Normal max_mpi_ranks has wrong name 02/10/2018 11:03 AM
2375 GROMACS Task New Normal Clarify execution phases for MD simulation 04/30/2019 12:59 PM
2362 TNG trajectory library Bug New Normal tng_*_of_particle_nr_get() functions return wrong result for structures with multiple molecule types 12/21/2017 11:51 AM
2294 GROMACS Task New Normal Require identical hardware on nodes on parallel runs 11/19/2017 08:54 PM
2289 GROMACS Feature New Normal gmx spatial add ability to perform over multiple reference structures 11/08/2017 12:31 AM
2283 GROMACS Feature New Normal Force distribution analysis Bernd Doser 10/27/2017 11:44 AM
2255 GROMACS Bug New Normal nstlist override stopped affecting the input parameter listing 12/17/2017 08:05 AM
2254 GROMACS Feature Resolved Normal GPU extensions for Google Tests 10/06/2020 12:15 PM
2248 GROMACS Feature New Normal Label all SIMD functions as pure/nodiscard 02/04/2019 04:49 AM
2239 GROMACS Feature New Normal split libgromacs into base and full 01/07/2019 01:47 AM
2238 GROMACS Task In Progress Normal GPU emulation mode support for rolling pruning missing Berk Hess 12/21/2017 03:21 PM
2233 GROMACS Bug Accepted Normal replica exchange and -append bugged? 03/05/2018 01:38 PM
2232 GROMACS Bug New Normal pdb2gmx can't form special bonds with terminal patched atoms 12/03/2017 01:35 PM
2231 GROMACS Bug New Normal convert-tpr aborts when saving subset of the system 01/12/2018 03:52 PM
2226 GROMACS Feature New Normal Harmonise commands for exit in make_ndx and distance 08/04/2017 12:24 PM
2221 GROMACS Task New Normal Avoid preprocessor for SIMD functions 02/21/2018 01:43 PM
2220 GROMACS Feature New Normal report relevant env var behaviour to console 07/31/2017 09:40 PM
2218 GROMACS Feature Feedback wanted Normal A tiny feature: damping for umbrella pull 08/16/2017 07:20 PM
2208 GROMACS Bug New Normal cuFFT linking 06/30/2017 01:58 PM
2207 GROMACS Feature New Normal solvent excluded volume of large molecule with periodic boundary condition 06/16/2017 10:37 AM
2185 GROMACS Task New Normal add docs on MPI + CUDA w/wo MPS 05/24/2017 05:17 PM
2178 GROMACS Task New Normal Move checks for specific warnings to source repo 05/12/2017 03:57 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
2158 GROMACS Task New Normal consider adding post-submit test that runs PME with 2xNN kernels 04/19/2017 08:04 PM
2149 Support Platforms Bug New Normal gerrit server excessive CPU usage 04/05/2017 07:25 PM
2147 GROMACS Bug Feedback wanted Normal Parrinello-Rahman barostat not properly working 06/06/2017 07:53 AM
2139 GROMACS Feature New Normal More precise/explicit documentation conventions 01/07/2018 11:54 PM
2126 GROMACS Feature New Normal implement native CUDA support in CMake 10/29/2019 09:03 PM
2115 GROMACS Task New Normal trjconv does too many things, and combinations of them work poorly 10/02/2018 09:04 AM
2113 GROMACS Bug New Normal Google tests and execution order 03/05/2018 02:05 PM
2111 GROMACS Feature In Progress Normal Implement Gaussian screening of electrostatics 02/23/2019 12:33 PM
2096 Support Platforms Bug New Normal Redmine internal error with special characters 05/31/2017 08:48 PM
2094 GROMACS Bug New Normal Solvation Consistency with MARTINI forcefield water across GROMACS versions with user-specified VDW size 01/20/2017 04:56 PM
2090 GROMACS Feature New Normal redirecting stdout or stderr for testing Mark Abraham 12/15/2016 03:15 AM
2089 GROMACS Task New Normal Encourage code review 01/10/2017 12:03 AM
2080 GROMACS Feature New Normal add grompp warning for suitableness for domain decomposition 11/23/2016 03:03 PM
2065 GROMACS Bug New Normal thread-MPI internal errors 11/08/2018 03:43 PM
2060 GROMACS Feature New Normal Convert enum to enum class 10/17/2016 05:27 PM
2048 GROMACS Task New Normal C++11: CUDA dependency on general headers 09/07/2016 10:30 PM
2045 GROMACS Task New Normal API design and language bindings Peter Kasson 01/29/2020 03:59 PM
2039 GROMACS Bug New Normal mdrun -pinstride defaults are too confusing 12/13/2017 04:14 AM
2020 GROMACS Bug New Normal Possible issue with md-vv integrator Mark Abraham 03/11/2017 08:30 AM
2018 GROMACS Feature New Normal Pulling along a line between given points 07/27/2016 09:59 AM
2015 GROMACS Feature New Normal Auto recovery from dd communication error 07/28/2016 03:17 PM
2010 GROMACS Task New Normal Use size_t instead of int for indexing 07/01/2018 07:57 AM
2009 GROMACS Task New Normal improve command-line reporting of useful things 07/26/2016 12:54 PM
2003 GROMACS Task New Normal reconsider various simd flags 07/07/2016 11:23 PM
2001 GROMACS Feature New Normal add MPI info to the mdrun log header 07/06/2016 05:21 PM
1974 GROMACS Feature New Normal Report atom numbers and types in the error message about missed parameters 05/30/2016 09:24 AM
1973 GROMACS Task New Normal OpenCL implementation wish list 05/27/2016 03:42 PM
1967 Support Platforms Bug Resolved Normal Documentation pages generated by Jenkins do not render properly 08/27/2016 02:04 AM
1964 GROMACS Feature Accepted Normal "pull=no" should not produce warnings about "unknown" pull keywords 05/20/2016 02:37 PM
1947 GROMACS Task New Normal Consider fixing corner case in TinyXML2 Mark Abraham 04/19/2016 01:40 AM
1934 GROMACS Bug New Normal QMMM with ORCA: memory leaks, buffer overflows and much more 07/10/2016 09:26 AM
1900 GROMACS Feature New Normal Implement some new errors in grompp 06/22/2016 05:20 PM
1885 GROMACS Feature New Normal DPD Thermostat 01/26/2016 10:17 AM
1867 GROMACS Feature New Normal make coupling implementations reversible 12/02/2015 07:43 AM
1864 GROMACS Feature New Normal write tng files with energies Magnus Lundborg 07/11/2016 08:00 PM
1862 GROMACS Task New Normal Fully replace t_topology by gmx_mtop_t 02/13/2019 04:53 PM
1855 GROMACS Task New Normal Convert preprocessor use so that symbols are always defined 06/28/2016 02:17 PM
1854 GROMACS Feature New Normal Remove all cyclic dependencies 05/25/2017 08:34 AM
1849 GROMACS Feature New Normal expanded ensemble -- Adaptive Integration Method Christopher Mirabzadeh 07/11/2016 08:01 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
1842 GROMACS Feature New Normal Replace XML with JSON 01/18/2018 05:12 PM
1836 Support Platforms Bug New Normal Support a way to retrigger part of matrix job 07/22/2017 12:30 AM
1829 GROMACS Task New Normal Future of thread level parallelism 11/18/2016 05:29 PM
1828 GROMACS Task New Normal Exception handling in mdrun 10/07/2015 11:36 AM
1815 Support Platforms Task In Progress Normal implement and execute plan for new releng machinery 10/15/2016 05:37 PM
1811 GROMACS Bug New Normal Extrae build issues 12/13/2017 03:43 AM
1786 GROMACS Task New Normal Python style standards in developer docs Peter Kasson 12/26/2019 03:15 PM
1770 GROMACS Bug New Normal segmentation fault with free energy changes and multiple GPU's 07/14/2015 03:24 AM
1745 GROMACS Task New Normal Moving to C++11 after Gromacs-5.1 06/01/2016 03:01 PM
1732 Support Platforms Bug New Normal review and extend jeknins tests setups, coverage 05/03/2016 05:30 AM
1731 Support Platforms Bug In Progress Normal document jenkins configuration and set up means to track changes 05/31/2017 06:13 PM
1670 GROMACS Feature New Normal create mdrun option checking mini-tool 06/23/2016 04:06 PM
1667 GROMACS Bug New Normal gmx convert-tpr writes wrong number of mol in output tpr David van der Spoel 06/27/2016 08:29 PM
1658 GROMACS Feature New Normal Electrostatics treatment for multiple lambda sites Berk Hess 07/11/2016 08:05 PM
1655 GROMACS Bug New Normal g_membed and box type 12/09/2014 01:33 PM
1654 GROMACS Feature New Normal How to carry out movement between chemical end states in a multiple end state framework? Michael Shirts 07/11/2016 08:05 PM
1653 GROMACS Feature New Normal Decide how to represent multiple lambda states in the .top file and how to parse them Michael Shirts 06/05/2018 03:58 PM
1652 GROMACS Feature New Normal Decide how to represent multiple lambda states internally Michael Shirts 06/05/2018 03:58 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
1641 GROMACS Feature New Normal Add toolchain file for Cray systems 06/06/2015 11:24 PM
1635 GROMACS Feature New Normal Proper Unicode support 06/18/2015 08:34 PM
1634 GROMACS Feature New Normal Boxed Molecular Dynamics 11/04/2014 04:40 PM
1627 GROMACS Feature In Progress Normal DPD integrator 07/11/2016 08:08 PM
1618 GROMACS Bug In Progress Normal g_protonate segfaults unconditionally Erik Lindahl 08/17/2015 02:10 PM
1601 Support Platforms Feature New Normal use Git for Jenkins Config 05/24/2015 10:59 AM
1583 GROMACS Bug New Normal gmx msd with mol flag requires excessive memory 12/18/2017 03:34 PM
1562 GROMACS Feature New Normal introducing a Monte Carlo framework (first application: MC barostat) Michael Shirts 07/11/2016 08:08 PM
1551 Support Platforms Bug Feedback wanted Normal git index.lock issue 05/31/2017 05:37 PM
1536 TNG trajectory library Bug New Normal TNG uses incorrect format for size_t on 32bit 06/28/2014 03:56 AM
1523 GROMACS Task New Normal add missing code-paths to CUDA emulation kernel 07/11/2016 08:09 PM
1515 GROMACS Task New Normal improve g_bar output Szilárd Páll 07/11/2016 08:10 PM
1511 GROMACS Feature Accepted Normal add PDBx (ie mmcif) support 10/05/2018 07:14 PM
1508 Support Platforms Task New Normal Update master Jenkins build configurations 06/28/2014 03:59 AM
1505 GROMACS Task New Normal improve handling of logging Mark Abraham 01/02/2019 06:06 PM
1500 GROMACS Feature New Normal Post-5.0 feature clean-up plan Mark Abraham 08/26/2019 03:47 PM
1490 GROMACS Task New Normal Usage of forward declarations vs typedef vs #include Mark Abraham 01/21/2015 10:23 AM
1489 GROMACS Feature New Normal Don't solely rely on filename extension 04/30/2014 05:23 AM
1448 GROMACS Bug New Normal multiple successive crashes during REMD can lead to .log files that do not represent the actual replica exchanges to match the .xtc files (complicating demultiplexing) Mark Abraham 06/23/2016 03:15 PM
1442 GROMACS Bug Feedback wanted Normal Not consistent solvation free energies differencies Michael Shirts 07/11/2016 08:13 PM
1422 GROMACS Feature New Normal CSH angle incorrect with GROMOS force field and virtual sites David van der Spoel 06/12/2014 12:01 AM
1354 GROMACS Bug New Normal Constant acceleration NEMD is broken. David van der Spoel 01/09/2019 04:42 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
1328 GROMACS Feature Accepted Normal Names for selection positions 07/11/2016 08:15 PM
1323 GROMACS Task New Normal determine future of existing tools for David van der Spoel 12/04/2018 11:53 AM
1309 Support Platforms Task New Normal Jenkins verification improvements 06/01/2017 02:34 PM
1303 GROMACS Feature New Normal Adding lambda dependent distance for pull code Michael Shirts 07/11/2016 08:18 PM
1246 GROMACS Task New Normal expanded ensemble .tpr cannot be rerun Michael Shirts 06/19/2015 01:56 PM
1214 GROMACS Task New Normal Keep track of important changes for Changelog Mark Abraham 06/26/2013 11:24 AM
1192 GROMACS Feature Accepted Normal Add support for Verlet scheme with Buckingham Berk Hess 07/11/2016 08:19 PM
1190 GROMACS Bug New Normal Use of FORCE in setting cached variables Mark Abraham 06/17/2014 06:09 AM
1140 GROMACS Task New Normal Class design for passing options and data 07/11/2016 08:19 PM
1139 GROMACS Feature New Normal Adding the possibility to arbitrarily evaluate different components in the energy/force term when the energy/force is calculated 07/11/2016 08:19 PM
1106 Benchmark suite Feature New Normal publish benchmark numbers 06/19/2014 12:08 PM
1105 Benchmark suite Feature New Normal produce a benchmark suite 09/13/2016 10:31 PM
1102 GROMACS Feature New Normal Detect incompletely written itp files 06/19/2014 03:23 PM
1083 GROMACS Feature In Progress Normal Improve collective error/warning/note handling in mdrun 07/11/2016 08:21 PM
1056 GROMACS Task Accepted Normal status of fft5d_threads and fftw3_threads functionality Mark Abraham 07/11/2016 08:21 PM
1028 GROMACS Feature New Normal Tool to calculate fraction of native contacts during simulation 11/01/2012 10:27 PM
1017 GROMACS Task New Normal C++ Vector/Matrix classes 07/11/2016 08:23 PM
1010 GROMACS Task In Progress Normal Better support for multiple AnalysisData datasets Teemu Murtola 07/11/2016 08:23 PM
987 Support Platforms Feature New Normal Feature wishlist should be moved to Redmine 08/03/2012 12:22 PM
950 GROMACS Feature New Normal Path/directory/filename handling in Gromacs 07/11/2016 08:24 PM
948 GROMACS Task New Normal C++ thread synchronization primitives Sander Pronk 07/11/2016 08:24 PM
921 GROMACS Feature Blocked, need info Normal Default index groups and selections 07/11/2016 08:27 PM
920 GROMACS Task In Progress Normal Add test framework for trajectory analysis modules Teemu Murtola 07/11/2016 08:27 PM
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
867 GROMACS Task In Progress Normal Update Doxygen documentation for C++ code Teemu Murtola 07/11/2016 08:28 PM
838 GROMACS Task New Normal Improve generic error reporting routines 07/11/2016 08:29 PM
731 GROMACS Feature New Normal pdb2gmx should warn about missing residues when bonds are too long 06/22/2014 10:55 AM
694 Support Platforms Feature Feedback wanted Normal Write instructions/policy for issue handling Rossen Apostolov 05/31/2017 05:41 PM
687 Support Platforms Feature New Normal Add content on the front page 09/02/2019 01:08 PM
677 GROMACS Task New Normal Make sure manual uses consistent style throughout 06/19/2014 11:49 AM
629 Support Platforms Task In Progress Normal List of users needs cleanup Rossen Apostolov 02/21/2018 02:07 PM
3368 GROMACS Bug New Normal Erroneous interplay between gmx rms command and atommass.dat: Can not find mass in database for atom MG in residue Vedat Durmaz 02/05/2020 04:51 PM GROMACS - future
3306 GROMACS Task New Normal Document gmx dos tool more clearly Christian Blau 01/20/2020 02:31 PM GROMACS - future
3285 GROMACS Feature Resolved Normal Run simulations from the same tpr file with different random seeds 02/27/2020 11:22 PM GROMACS - future
3267 GROMACS Task New Normal Document tools 12/26/2019 03:20 PM GROMACS - future
3172 GROMACS Feature New Normal QM/MM Interface with CP2K Dmitry Morozov 01/17/2020 12:18 PM GROMACS - future
2992 GROMACS Task New Normal Split hw_opt in const user options and dynamic settings 12/27/2019 04:31 PM GROMACS - future
2947 GROMACS Task Accepted Normal make an end to end test for membed 09/24/2019 03:22 PM GROMACS - future
2889 GROMACS Task New Normal update grompp warnings for brevity, usefulness and actionability Mark Abraham 12/27/2019 04:38 PM GROMACS - future
2866 GROMACS Feature New Normal Alternative non-bonded potentials David van der Spoel 03/05/2019 03:50 PM GROMACS - future
2840 GROMACS Feature New Normal Test that functionality does not compile that is not supposed to. 01/25/2019 02:35 PM GROMACS - future
2822 GROMACS Task Accepted Normal Make nbnxn a module Berk Hess 12/18/2019 10:49 AM GROMACS - future
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
2771 GROMACS Task New Normal Size independent Hessian for normal mode analysis 12/28/2019 10:50 AM GROMACS - future
2763 GROMACS Bug New Normal GMXAPI layout / grouping in development docs "modules" page 12/14/2018 12:49 PM GROMACS - future
2735 GROMACS Task New Normal Allow gmx_genrestr to write correct position restraints for molecules after the first molecule Joe Jordan 12/11/2019 09:26 AM GROMACS - future
2734 GROMACS Bug In Progress Normal regressiontests/kernel core dumps on ppc64le Paul Bauer 06/15/2019 04:12 PM GROMACS - future
2715 GROMACS Feature New Normal Avoid requesting the user to recompile gromacs for Intel OpenCL support 12/27/2019 04:06 PM GROMACS - future
2697 GROMACS Task New Normal improve FFT library flavor/version reporting 12/27/2019 04:40 PM GROMACS - future
2696 GROMACS Task In Progress Normal ensure PME queue is flushed Szilárd Páll 12/31/2018 11:21 AM GROMACS - future
2693 GROMACS Bug New Normal Several memory leaks in mdrun 12/18/2018 04:22 AM GROMACS - future
2674 GROMACS Task Accepted Normal Improve domain decomposition for bilayer systems 12/07/2018 04:03 PM GROMACS - future
2672 GROMACS Task New Normal check & document execution width requirements in OpenCL 12/31/2018 11:20 AM GROMACS - future
2671 GROMACS Task New Normal replace constants like M_PI 12/20/2019 01:17 PM GROMACS - future
2658 GROMACS Task New Normal Secondary structure assignment via DSSP as native gromacs code Christian Blau 10/09/2018 04:51 PM GROMACS - future
2650 GROMACS Task New Normal revise OpenCL stack recommendations 12/31/2018 11:19 AM GROMACS - future
2649 GROMACS Bug New Normal Virial calculation necessary for correct energy calculation on GPU 12/17/2018 02:32 PM GROMACS - future
2644 GROMACS Task New Normal Replace compute_globals Mark Abraham 09/24/2018 05:51 PM GROMACS - future
2621 GROMACS Task New Normal Fine-Grained API to Describe Force Calculation and Neighbourhood Search Prashanth Kanduri 08/22/2018 11:36 AM GROMACS - future
2603 GROMACS Task New Normal Add ability to properly check coordinate files during testing Paul Bauer 10/15/2018 01:16 PM GROMACS - future
2601 GROMACS Feature New Normal Free energy calculations, soft-core potential Vytautas Gapsys 02/10/2020 11:29 AM GROMACS - future
2598 GROMACS Bug New Normal Tools using read_next_x cannot read TNG files with sanitzers 10/15/2018 01:16 PM GROMACS - future
2595 GROMACS Task New Normal Reusable Utilities for Schedules Prashanth Kanduri 02/22/2019 03:48 PM GROMACS - future
2594 GROMACS Feature New Normal Multi-level GMX API Prashanth Kanduri 02/22/2019 03:48 PM GROMACS - future
2590 GROMACS Task New Normal Essential Dynamics as module providing forces Christian Blau 08/22/2018 05:03 PM GROMACS - future
2581 GROMACS Feature Accepted Normal User interface for hybrid Monte Carlo 12/20/2019 12:24 PM GROMACS - future
2579 GROMACS Feature New Normal Add dimensionality option to gmx trjconv -center 07/19/2018 04:53 PM GROMACS - future
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