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# Project Tracker Status Priority Subject Assignee Updated Target version
3289 GROMACS Task New Normal Distinguish identifying and non-identifying inputs to API operations. Eric Irrgang 01/10/2020 11:30 AM
3298 GROMACS Feature New Normal start early PP work for first dimension of halo exchange 03/01/2020 01:36 PM
3300 GROMACS Task New Normal Abandon docs/OpenCLTODOList.txt? 01/15/2020 02:46 PM
3301 GROMACS Bug New Normal pdb2gmx adding hydrogen 01/15/2020 10:17 PM
3305 GROMACS Bug New Normal Case gives FPE with Debug build when GPU update is enabled 01/21/2020 05:44 PM
3309 GROMACS Bug New Normal -reprod: checkpoint reading bug and general considerations 02/27/2020 10:45 PM
3310 GROMACS Bug Blocked, need info Low Thread affinity on Mac OS 02/27/2020 11:10 PM
3332 GROMACS Feature New Normal gmx helixorient doesn't have a -tu option to change time unit 01/22/2020 11:57 AM
3353 GROMACS Task New Normal Document gmx densmap output 01/23/2020 12:52 PM
3355 GROMACS Feature Accepted Normal New PME parallel (GPU) scheme Jonathan Vincent 02/12/2020 11:58 AM
3357 GROMACS Task New Normal Make sure "colvars" interoperates stably and smoothly with gromacs 03/04/2020 11:25 AM
3360 GROMACS Task New Normal investigate the future of DD dynamic load balancing with GPU offload 01/29/2020 11:23 AM
3362 GROMACS Feature New Normal gmx traj: add an option to plot each component in a separate file 01/29/2020 06:18 PM
3365 GROMACS Task New Low consider making GPU bonded work independent from nonbonded 03/01/2020 01:11 PM
3366 GROMACS Task New Normal Enforce compability of MdModules 02/28/2020 11:20 AM
3369 GROMACS Feature New Normal Add quote about "the truth" 02/05/2020 05:08 PM
3370 GROMACS Task New High Further improvements to GPU Buffer Ops and Comms 03/04/2020 01:38 PM
3378 GROMACS Feature New Normal genion usage without stdin (facilitates use in gmx python api) 02/13/2020 12:04 PM
3382 GROMACS Task Accepted Normal Split up t_inputrec 02/17/2020 05:28 PM
3385 GROMACS Bug New Normal FindLibStdCpp.cmake - wrong sanity check for clang 03/04/2020 06:59 PM
3387 GROMACS Bug New Normal Death test bug 02/20/2020 05:39 PM
3395 GROMACS Feature Feedback wanted Normal Consider scripted composition of Dockerfiles 03/16/2020 12:16 PM
3398 GROMACS Bug New Normal Intermittent failure of non-bonded kernels when run using nvprof 02/25/2020 12:14 PM
3403 GROMACS Bug Accepted Normal solvation free energy with couple-intramol set to no 03/21/2020 09:28 PM
3405 GROMACS Bug Accepted Normal intermitted OpenCL regressiontest failures 03/02/2020 11:01 AM
3412 GROMACS Bug New Normal Domain decomposition problems with Gromacs >2018 03/06/2020 04:10 PM
3413 GROMACS Bug Feedback wanted Normal COMM Removal Failure in GROMACS 2020.1 03/12/2020 02:31 PM
3439 GROMACS Feature New Normal Optimize successive simulation segments 03/11/2020 01:42 PM
3440 GROMACS Bug New Normal Multi-nodes run exits with error with openmpi/4.0.0 03/23/2020 02:10 PM
3442 GROMACS Bug Accepted Normal continuing mdrun with -deffnm and pulling does not work 03/15/2020 08:33 AM
3443 GROMACS Bug New Normal Bonded GPU kernel performance regression with 2020 03/15/2020 08:15 PM
3445 GROMACS Task New Normal create heuristic for c_skipNeutralAtoms Jonathan Vincent 03/17/2020 12:12 PM
3446 GROMACS Task New Normal apply maintainability updates across all GPU kernels Jonathan Vincent 03/19/2020 03:31 PM
3448 GROMACS Bug New Normal GMX 2020.1 - Multidir simulations can stop at different times when killed by job manager 03/23/2020 02:50 PM
2935 Support Platforms Bug New High redmine issue updates about gerrit uploads stopped working 06/11/2019 01:42 PM Support Platforms - current
438 GROMACS Feature In Progress Low New tool: g_correl Alexey Shvetsov 06/20/2014 10:38 AM GROMACS - future
652 GROMACS Task Blocked, need info Normal Change selection method implementation to use C++ 04/23/2017 08:05 PM 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
701 GROMACS Task New Normal Add symbol visibility macros 03/02/2019 01:46 AM GROMACS - future
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
742 GROMACS Feature New Normal Enhancing the performance of the free energy code 08/26/2019 04:55 PM GROMACS - future
760 GROMACS Feature New Low Implement rigid body groups Berk Hess 12/30/2012 06:04 AM GROMACS - future
765 GROMACS Task New Normal Improving serialization of data structures prior to communication Mark Abraham 05/13/2014 10:04 AM GROMACS - future
895 GROMACS Feature In Progress Normal g_rmsf previous frame as reference 04/29/2013 07:39 PM GROMACS - future
907 GROMACS Feature Accepted Normal Add tests for verifying installed headers 03/11/2014 09:15 PM GROMACS - future
909 GROMACS Task New Normal Reimplement displacement calculation module 07/14/2014 11:30 AM GROMACS - future
951 GROMACS Feature New Normal Multiple versions of Gromacs (e.g., single and double) in the same library/binary 01/07/2019 02:10 AM GROMACS - future
986 GROMACS Task New Normal Handling C++ out-of-memory errors 12/24/2014 08:42 PM GROMACS - future
988 GROMACS Task New Normal Definition of "public API" 08/28/2019 02:50 PM GROMACS - future
996 GROMACS Task New Normal C++ MPI Framework Roland Schulz 07/14/2014 11:53 AM GROMACS - future
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
1104 GROMACS Feature New Low Implement dihedral restraints 02/06/2013 07:04 PM GROMACS - future
1120 GROMACS Feature New Low Make build work with multi-cofiguration generators 06/03/2014 03:04 PM GROMACS - future
1137 GROMACS Feature New Normal Proposal for integrator framework (do_md) in future GROMACS Michael Shirts 02/21/2017 12:48 AM GROMACS - future
1142 GROMACS Feature New Low Synchronizing the differences between point estimation and histogram estimation for free energies Michael Shirts 02/20/2014 08:27 PM GROMACS - future
1162 GROMACS Feature New Normal Implement gb_saltconc Berk Hess 02/26/2013 05:33 PM GROMACS - future
1165 GROMACS Feature Accepted Low Multi-SIMD binaries 12/20/2019 12:00 PM GROMACS - future
1166 GROMACS Bug New Low g_order is incorrect for unsaturated carbons David van der Spoel 02/06/2020 02:32 PM GROMACS - future
1167 GROMACS Feature New Low trjconv -center would be more intuitive if it centered the center of mass, not the midpoint between minimum and maximum values David van der Spoel 06/23/2014 04:13 AM GROMACS - future
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
1170 GROMACS Task New Normal mdlib reorganization 11/17/2016 03:47 PM GROMACS - future
1182 GROMACS Feature New Normal improve trajectory writing to support parallel I/O 05/13/2014 10:42 AM GROMACS - future
1211 GROMACS Task New Low improve use of preprocessor macros in CUDA kernels Szilárd Páll 01/12/2015 06:42 PM GROMACS - future
1221 GROMACS Feature Accepted Normal More generic position mapping for selections 06/10/2014 02:58 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
1247 GROMACS Feature New Normal fix hardcoded references to atom names in analysis tools Mark Abraham 06/12/2014 01:20 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
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
1347 GROMACS Feature New Normal future of tables Berk Hess 01/09/2020 02:37 PM 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
1411 GROMACS Task New Normal Future of thread_mpi Mark Abraham 02/26/2018 04:56 PM GROMACS - future
1437 GROMACS Feature New Normal Online help formatting improvements 06/04/2015 09:20 PM GROMACS - future
1464 GROMACS Feature New Normal implement PP-PME re-balancing Szilárd Páll 10/16/2015 08:34 AM GROMACS - future
1476 GROMACS Bug New Low Odd behavior with verlet-buffer-drift 05/25/2016 01:45 AM GROMACS - future
1518 GROMACS Feature New Low Enable automatic build checking for newer versions Mark Abraham 06/04/2014 04:13 PM GROMACS - future
1625 GROMACS Feature New Normal Gromacs Python API 03/02/2019 01:44 AM GROMACS - future
1665 GROMACS Feature New Normal improve free energy non-bonded kernel performance 08/26/2019 03:47 PM GROMACS - future
1666 GROMACS Feature New Normal new approach for Verlet-scheme kernel generation Erik Lindahl 10/08/2018 07:04 PM GROMACS - future
1715 GROMACS Feature New Low improve cycle counting GPU sharing and multi-sim 08/03/2016 12:32 PM GROMACS - future
1729 GROMACS Task New Normal Resolve whether and how to resolve "state" variables stored in .tpr 05/13/2015 10:48 AM GROMACS - future
1730 GROMACS Bug New Normal gmx compare does not compare all fields of a .tpr 06/12/2015 09:33 PM GROMACS - future
1758 GROMACS Task New Normal Verlet scheme reorganization / modularization Mark Abraham 07/20/2015 06:33 PM GROMACS - future
1768 GROMACS Task New Normal decide future of command-line options vs env vars 11/03/2016 05:51 PM GROMACS - future
1781 GROMACS Task Accepted Normal re-design benchmarking functionality Mark Abraham 12/20/2019 12:03 PM GROMACS - future
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
1793 GROMACS Task New Normal cleanup of integration loop Mark Abraham 10/31/2018 10:49 PM GROMACS - future
1826 GROMACS Task New Normal investigate non-optimal results with CPU-GPU balancing on AMD Szilárd Páll 12/20/2019 12:04 PM GROMACS - future
1827 GROMACS Bug New Low cmake multi-configuration generator support partly broken 12/11/2017 05:20 PM GROMACS - future
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
1852 GROMACS Task New Normal Remove group scheme 03/03/2020 09:03 PM GROMACS - future
1876 GROMACS Task New Normal Reorganize vector input passed to core MD routines 06/01/2016 01:59 PM GROMACS - future
1879 GROMACS Task In Progress Low make the GROMACS OpenCL kernel work on Gallium 11/30/2018 05:46 PM GROMACS - future
1880 GROMACS Bug Feedback wanted Normal PP-PME load balancing issue Berk Hess 10/03/2018 09:45 PM GROMACS - future
1919 GROMACS Bug Accepted Normal static linking issues cause by hwloc support 10/12/2018 10:49 PM GROMACS - future
1936 GROMACS Task New Normal treat default-able mdp fields as strings 04/02/2016 10:32 PM GROMACS - future
1937 GROMACS Task New Low stop supporting changing CUDA host compiler Mark Abraham 10/15/2018 05:19 PM GROMACS - future
1953 GROMACS Feature New Low use more regular polymorphism for GPU code 05/06/2016 10:06 PM GROMACS - future
1966 GROMACS Feature New Low Hydrogen mass repartiniong 05/25/2016 06:04 PM GROMACS - future
1971 GROMACS Task New Normal Removing buggy features vs. keeping workflows 01/19/2018 01:36 PM GROMACS - future
1972 GROMACS Feature New Normal external potential modules for refinement against experimental data 08/22/2018 05:03 PM GROMACS - future
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