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# Project Tracker Status Priority Subject Assignee Updated Target version
2188 TNG trajectory library Feature Resolved High Masses missing from TNG specification Magnus Lundborg 06/13/2017 05:08 PM
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
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
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
2229 GROMACS Feature New High Full Object Oriented Modularization of GROMACS MDRUN Codebase Mark Abraham 08/22/2018 05:03 PM GROMACS - future
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
2637 GROMACS Bug New High gmx solvate tears apart molecules 09/11/2018 07:43 PM
2519 GROMACS Task New High Improve/remove PME OpenCL kernel barriers 02/15/2019 06:34 PM
2935 Support Platforms Bug New High redmine issue updates about gerrit uploads stopped working 06/11/2019 01:42 PM Support Platforms - current
2054 GROMACS Feature Accepted High PME on GPU Aleksei Iupinov 12/20/2019 12:18 PM GROMACS - future
2453 GROMACS Task Resolved High PME OpenCL porting effort Aleksei Iupinov 12/20/2019 12:18 PM GROMACS - 2021
3262 GROMACS Task New High Trjconv - dimer protein-ligand 12/20/2019 09:26 PM
3210 GROMACS Bug New High rerun does not reproduce dVcoul/dl 12/27/2019 10:45 AM
3082 GROMACS Task New High move launch/synchronization points to clarify task dependencies 12/27/2019 04:21 PM GROMACS - 2021
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
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
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
2915 GROMACS Feature In Progress High GPU direct communications 02/14/2020 12:48 PM
3266 GROMACS Bug New High gmx density show wrong symmetrize density profile using -symm? Super duper 02/28/2020 08:24 AM GROMACS - 2020.2
3370 GROMACS Task New High Further improvements to GPU Buffer Ops and Comms 03/04/2020 01:38 PM
2792 GROMACS Task New High Improvement of PME gather and spread CUDA kernels 03/18/2020 03:57 PM
987 Support Platforms Feature New Normal Feature wishlist should be moved to Redmine 08/03/2012 12:22 PM
1028 GROMACS Feature New Normal Tool to calculate fraction of native contacts during simulation 11/01/2012 10:27 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
1162 GROMACS Feature New Normal Implement gb_saltconc Berk Hess 02/26/2013 05:33 PM GROMACS - future
1197 TNG trajectory library Feature New Normal Rework the molecule descriptions 03/18/2013 04:16 PM TNG trajectory library - version 2
1200 TNG trajectory library Feature New Normal Field for the PDB format 'segment identifier' Magnus Lundborg 04/24/2013 09:32 AM TNG trajectory library - version 2
1199 TNG trajectory library Feature New Normal residue numbering Magnus Lundborg 04/24/2013 09:33 AM 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
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
1202 TNG trajectory library Feature New Normal Other hash types 06/25/2013 10:02 PM TNG trajectory library - version 2
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
1214 GROMACS Task New Normal Keep track of important changes for Changelog Mark Abraham 06/26/2013 11:24 AM
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
1229 TNG trajectory library Feature Resolved Normal Selection groups Magnus Lundborg 11/29/2013 04:38 PM TNG trajectory library - version 1
907 GROMACS Feature Accepted Normal Add tests for verifying installed headers 03/11/2014 09:15 PM GROMACS - future
1489 GROMACS Feature New Normal Don't solely rely on filename extension 04/30/2014 05:23 AM
765 GROMACS Task New Normal Improving serialization of data structures prior to communication Mark Abraham 05/13/2014 10:04 AM GROMACS - future
1335 GROMACS Feature New Normal Improved interaction of free energies with pull code to better support Hamiltonian replica exchange with umbrella sampling Michael Shirts 05/13/2014 10:38 AM GROMACS - future
1182 GROMACS Feature New Normal improve trajectory writing to support parallel I/O 05/13/2014 10:42 AM GROMACS - future
1221 GROMACS Feature Accepted Normal More generic position mapping for selections 06/10/2014 02:58 PM GROMACS - future
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
1247 GROMACS Feature New Normal fix hardcoded references to atom names in analysis tools Mark Abraham 06/12/2014 01:20 AM GROMACS - future
1397 GROMACS Feature New Normal gmx eneconv -offset 1.998 -dt 2 is broken for large times Mark Abraham 06/12/2014 01:31 AM GROMACS - future
1190 GROMACS Bug New Normal Use of FORCE in setting cached variables Mark Abraham 06/17/2014 06:09 AM
677 GROMACS Task New Normal Make sure manual uses consistent style throughout 06/19/2014 11:49 AM
1106 Benchmark suite Feature New Normal publish benchmark numbers 06/19/2014 12:08 PM
1102 GROMACS Feature New Normal Detect incompletely written itp files 06/19/2014 03:23 PM
731 GROMACS Feature New Normal pdb2gmx should warn about missing residues when bonds are too long 06/22/2014 10:55 AM
1536 TNG trajectory library Bug New Normal TNG uses incorrect format for size_t on 32bit 06/28/2014 03:56 AM
1508 Support Platforms Task New Normal Update master Jenkins build configurations 06/28/2014 03:59 AM
665 GROMACS Task New Normal Port existing trajectory analysis tools to use the new framework 07/14/2014 11:29 AM GROMACS - future
909 GROMACS Task New Normal Reimplement displacement calculation module 07/14/2014 11:30 AM GROMACS - future
996 GROMACS Task New Normal C++ MPI Framework Roland Schulz 07/14/2014 11:53 AM GROMACS - future
1634 GROMACS Feature New Normal Boxed Molecular Dynamics 11/04/2014 04:40 PM
1655 GROMACS Bug New Normal g_membed and box type 12/09/2014 01:33 PM
986 GROMACS Task New Normal Handling C++ out-of-memory errors 12/24/2014 08:42 PM GROMACS - future
1490 GROMACS Task New Normal Usage of forward declarations vs typedef vs #include Mark Abraham 01/21/2015 10:23 AM
1729 GROMACS Task New Normal Resolve whether and how to resolve "state" variables stored in .tpr 05/13/2015 10:48 AM GROMACS - future
1601 Support Platforms Feature New Normal use Git for Jenkins Config 05/24/2015 10:59 AM
1437 GROMACS Feature New Normal Online help formatting improvements 06/04/2015 09:20 PM GROMACS - future
1641 GROMACS Feature New Normal Add toolchain file for Cray systems 06/06/2015 11:24 PM
1730 GROMACS Bug New Normal gmx compare does not compare all fields of a .tpr 06/12/2015 09:33 PM GROMACS - future
1635 GROMACS Feature New Normal Proper Unicode support 06/18/2015 08:34 PM
1339 GROMACS Bug New Normal Center of mass drift with Nose-Hoover, MTTK and md-vv Michael Shirts 06/18/2015 08:53 PM GROMACS - future
1235 GROMACS Bug New Normal peptide dihedral angle definitions violate IUPAC David van der Spoel 06/19/2015 12:24 AM GROMACS - future
1246 GROMACS Task New Normal expanded ensemble .tpr cannot be rerun Michael Shirts 06/19/2015 01:56 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
1770 GROMACS Bug New Normal segmentation fault with free energy changes and multiple GPU's 07/14/2015 03:24 AM
1758 GROMACS Task New Normal Verlet scheme reorganization / modularization Mark Abraham 07/20/2015 06:33 PM GROMACS - future
1618 GROMACS Bug In Progress Normal g_protonate segfaults unconditionally Erik Lindahl 08/17/2015 02:10 PM
1828 GROMACS Task New Normal Exception handling in mdrun 10/07/2015 11:36 AM
1464 GROMACS Feature New Normal implement PP-PME re-balancing Szilárd Páll 10/16/2015 08:34 AM GROMACS - future
1867 GROMACS Feature New Normal make coupling implementations reversible 12/02/2015 07:43 AM
1885 GROMACS Feature New Normal DPD Thermostat 01/26/2016 10:17 AM
1936 GROMACS Task New Normal treat default-able mdp fields as strings 04/02/2016 10:32 PM GROMACS - future
1947 GROMACS Task New Normal Consider fixing corner case in TinyXML2 Mark Abraham 04/19/2016 01:40 AM
1732 Support Platforms Bug New Normal review and extend jeknins tests setups, coverage 05/03/2016 05:30 AM
1964 GROMACS Feature Accepted Normal "pull=no" should not produce warnings about "unknown" pull keywords 05/20/2016 02:37 PM
1973 GROMACS Task New Normal OpenCL implementation wish list 05/27/2016 03:42 PM
1974 GROMACS Feature New Normal Report atom numbers and types in the error message about missed parameters 05/30/2016 09:24 AM
1876 GROMACS Task New Normal Reorganize vector input passed to core MD routines 06/01/2016 01:59 PM GROMACS - future
1745 GROMACS Task New Normal Moving to C++11 after Gromacs-5.1 06/01/2016 03:01 PM
1900 GROMACS Feature New Normal Implement some new errors in grompp 06/22/2016 05:20 PM
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
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
1855 GROMACS Task New Normal Convert preprocessor use so that symbols are always defined 06/28/2016 02:17 PM
2001 GROMACS Feature New Normal add MPI info to the mdrun log header 07/06/2016 05:21 PM
2003 GROMACS Task New Normal reconsider various simd flags 07/07/2016 11:23 PM
1934 GROMACS Bug New Normal QMMM with ORCA: memory leaks, buffer overflows and much more 07/10/2016 09:26 AM
1864 GROMACS Feature New Normal write tng files with energies Magnus Lundborg 07/11/2016 08:00 PM
1849 GROMACS Feature New Normal expanded ensemble -- Adaptive Integration Method Christopher Mirabzadeh 07/11/2016 08:01 PM
1658 GROMACS Feature New Normal Electrostatics treatment for multiple lambda sites Berk Hess 07/11/2016 08:05 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
1627 GROMACS Feature In Progress Normal DPD integrator 07/11/2016 08:08 PM
1562 GROMACS Feature New Normal introducing a Monte Carlo framework (first application: MC barostat) Michael Shirts 07/11/2016 08:08 PM
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
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