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# Project Tracker Status Priority Subject Assignee Updated Target version
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
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
3332 GROMACS Feature New Normal gmx helixorient doesn't have a -tu option to change time unit 01/22/2020 11:57 AM
2848 GROMACS Bug New Normal gmx make_ndx ignores last residue in case only CA's are present in GRO file 01/30/2019 06:16 AM
3284 GROMACS Bug New Normal gmx msd cannot output two xvg files as suggested by command line option Christian Blau 01/08/2020 04:50 PM GROMACS - 2021-infrastructure-stable
1583 GROMACS Bug New Normal gmx msd with mol flag requires excessive memory 12/18/2017 03:34 PM
2576 GROMACS Bug New Normal gmx potential -correct outputs the wrong potential 07/25/2018 02:58 PM
2544 GROMACS Bug New Normal gmx rmsf does not fix periodicity in reference structure David van der Spoel 08/21/2018 10:36 AM GROMACS - future
2427 GROMACS Bug New Normal gmx select gives syntax error for selection involving evaluating simple arithmetic expression 02/27/2018 05:15 PM
2872 GROMACS Bug New Normal gmx solvate and genion topology update 02/27/2019 10:18 AM
2289 GROMACS Feature New Normal gmx spatial add ability to perform over multiple reference structures 11/08/2017 12:31 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
3150 GROMACS Bug New Normal gmxapi data type annotations are confusing and inadequate Eric Irrgang 10/22/2019 03:08 PM GROMACS - 2021-infrastructure-stable
3086 GROMACS Bug New Normal gmxapi fails with MPI build of GROMACS 2020 09/25/2019 04:18 PM
3141 GROMACS Bug New Normal gmxapi File placeholders missing from beta release Eric Irrgang 12/10/2019 02:02 PM GROMACS - 2021-infrastructure-stable
3139 GROMACS Task New Normal gmxapi Futures should be subscribable Eric Irrgang 10/15/2019 03:56 PM
2763 GROMACS Bug New Normal GMXAPI layout / grouping in development docs "modules" page 12/14/2018 12:49 PM GROMACS - future
3273 GROMACS Bug New Normal gmxapi setup.py complains too much 12/27/2019 06:42 PM GROMACS - 2021-infrastructure-stable
3132 GROMACS Task New Normal gmxapi testing support tools 10/31/2019 03:35 PM
2764 GROMACS Task New Normal gmxapi version updates for post release-2019 Eric Irrgang 11/21/2018 12:53 PM
3147 GROMACS Feature New Normal gmxapi workflow checkpointing Eric Irrgang 10/15/2019 06:18 PM GROMACS - 2021-infrastructure-stable
3228 GROMACS Bug New Normal gmxapi.commandline_operation should gracefully handle input/output file arguments Eric Irrgang 12/04/2019 03:27 PM GROMACS - 2021-infrastructure-stable
3145 GROMACS Task New Normal gmxapi.mdrun needs improved (and public) interface for attaching an MD extension. Eric Irrgang 01/16/2020 04:31 PM GROMACS - 2021-refactoring
3136 GROMACS Bug New Normal gmxapi.operation data flow topology unclear or incomplete Eric Irrgang 12/11/2019 11:25 AM GROMACS - 2021-infrastructure-stable
2113 GROMACS Bug New Normal Google tests and execution order 03/05/2018 02:05 PM
2624 GROMACS Bug New Normal GPU build system not robust enough 09/05/2018 02:00 AM
3239 GROMACS Bug New Normal GPU DD direct communication with GPU update error with RF 12/14/2019 05:15 PM
2870 GROMACS Bug New Normal GPU detection error message missing from the output 03/05/2019 03:55 PM
2869 GROMACS Bug New Normal GPU detection error only issued as a note to the log 03/05/2019 04:09 PM
3348 GROMACS Task New Normal GPU LINCS and SETTLE: unify virial reduction Artem Zhmurov 01/23/2020 11:58 AM GROMACS - 2021-infrastructure-stable
3340 GROMACS Task New Normal GPU LINCS: Move more data to local/shared memory Artem Zhmurov 01/23/2020 11:56 AM GROMACS - 2021-infrastructure-stable
3341 GROMACS Task New Normal GPU LINCS: Use analytical solution for the matrix A inversion. Artem Zhmurov 01/23/2020 11:56 AM GROMACS - 2021-infrastructure-stable
3339 GROMACS Task New Normal GPU LINCS: Warp-level synchronization for coupled constraints Artem Zhmurov 01/23/2020 11:55 AM GROMACS - 2021-infrastructure-stable
2464 GROMACS Task New Normal GPU performance goals overview 03/26/2018 10:42 AM
2967 GROMACS Feature New Normal GPU reallocateDeviceBuffer improvements 01/23/2020 12:15 PM GROMACS - 2021-refactoring
3342 GROMACS Task New Normal GPU SETTLE: Read only one index per water molecule. Artem Zhmurov 01/23/2020 11:56 AM GROMACS - 2021-infrastructure-stable
3343 GROMACS Task New Normal GPU SETTLE: Use different ordering for matrices. Artem Zhmurov 01/23/2020 11:57 AM GROMACS - 2021-infrastructure-stable
3346 GROMACS Task New Normal GPU SETTLE: Use the same parameters and parameters initialization in GPU and CPU versions of SETTLE. Artem Zhmurov 01/23/2020 11:58 AM GROMACS - 2021-infrastructure-stable
3351 GROMACS Feature New Normal GPU update-constraints code organization and integration Artem Zhmurov 01/23/2020 11:59 AM GROMACS - 2021
3352 GROMACS Feature New Normal GPU update-constraints feature support Artem Zhmurov 01/23/2020 11:59 AM GROMACS - 2021
3350 GROMACS Feature New Normal GPU update-constraints performance Artem Zhmurov 01/23/2020 11:59 AM GROMACS - 2021
3344 GROMACS Task New Normal GPU update-constraints: Better virial reduction. Artem Zhmurov 01/23/2020 11:57 AM GROMACS - 2021-infrastructure-stable
3308 GROMACS Task New Normal GPU update-constraints: Cycle counting for GPU launches 01/23/2020 11:54 AM GROMACS - 2021-infrastructure-stable
3338 GROMACS Task New Normal GPU update-constraints: Do not save intermediate coordinates if there is no constraints Artem Zhmurov 01/23/2020 11:55 AM GROMACS - 2021-infrastructure-stable
3258 GROMACS Task New Normal GPU update-constraints: Enable free energy perturbation Artem Zhmurov 01/23/2020 11:54 AM GROMACS - 2021-infrastructure-stable
3337 GROMACS Task New Normal GPU update-constraints: Merge Leap-Frog, LINCS and SETTLE kernels. Artem Zhmurov 01/23/2020 11:55 AM GROMACS - 2021-infrastructure-stable
3236 GROMACS Task New Normal GPU update-constraints: Pulling support Artem Zhmurov 01/23/2020 11:53 AM GROMACS - 2021-infrastructure-stable
3345 GROMACS Task New Normal GPU update-constraints: Reconsider the naming of coordinates buffer in constraints. Artem Zhmurov 01/23/2020 11:57 AM GROMACS - 2021-infrastructure-stable
2907 GROMACS Bug New Normal Gromacs autocompletion appears to be broken with ZSH 07/16/2019 04:46 AM
1625 GROMACS Feature New Normal Gromacs Python API 03/02/2019 01:44 AM GROMACS - future
2216 GROMACS Task New Normal GROMACS SIMD acceleration: generation 3 Erik Lindahl 07/17/2017 06:57 PM GROMACS - future
2607 GROMACS Bug New Normal Grompp becomes extremely slow when many pull groups are present 08/11/2018 08:54 AM
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
2226 GROMACS Feature New Normal Harmonise commands for exit in make_ndx and distance 08/04/2017 12:24 PM
3213 GROMACS Bug New Normal Having a local residuetypes.dat for custom force field 11/21/2019 09:18 PM
2961 GROMACS Feature New Normal How should Python package find GROMACS resources under various circumstances? 12/09/2019 10:47 AM
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
2435 GROMACS Task New Normal identify and note about/tune task offload in GPU-bound runs 03/02/2018 04:08 PM
2574 GROMACS Feature New Normal iForceSchedule Abstraction Prashanth Kanduri 03/29/2019 05:20 PM GROMACS - future
3423 GROMACS Feature New Normal Implement additional temperature and pressure control algorithms for modular simulator Pascal Merz 03/10/2020 11:22 PM GROMACS - 2021-infrastructure-stable
2521 GROMACS Task New Normal Implement alternating PME/NB wait for OpenCL 10/15/2018 12:39 PM
3436 GROMACS Feature New Normal Implement AWH for modular simulator Pascal Merz 03/11/2020 06:32 AM GROMACS - 2021-infrastructure-stable
3421 GROMACS Task New Normal Implement client system for global reduction Pascal Merz 03/11/2020 03:31 PM GROMACS - 2021-infrastructure-stable
3432 GROMACS Feature New Normal Implement essential dynamics for modular simulator Pascal Merz 03/11/2020 12:38 AM GROMACS - 2021-infrastructure-stable
2492 GROMACS Task New Normal implement force calculation via ForceProviders containing collections of IForceProvider Mark Abraham 09/19/2018 03:13 PM GROMACS - future
1162 GROMACS Feature New Normal Implement gb_saltconc Berk Hess 02/26/2013 05:33 PM GROMACS - future
3104 GROMACS Task New Normal implement GPU DD cycle counting 12/27/2019 04:21 PM GROMACS - 2021
3105 GROMACS Task New Normal implement GPU PME/PP comm cycle counting 12/27/2019 04:20 PM GROMACS - 2021
2469 GROMACS Task New Normal implement GPU timer reduction for reporting 03/27/2018 05:08 PM
3003 GROMACS Task New Normal implement heuristic fallback to CPU when there is too little work for GPU offload 06/25/2019 04:10 PM
2126 GROMACS Feature New Normal implement native CUDA support in CMake 10/29/2019 09:03 PM
3430 GROMACS Feature New Normal Implement NMR restraints for modular simulator Pascal Merz 03/11/2020 12:28 AM GROMACS - 2021-infrastructure-stable
1464 GROMACS Feature New Normal implement PP-PME re-balancing Szilárd Páll 10/16/2015 08:34 AM GROMACS - future
3435 GROMACS Feature New Normal Implement pull for modular simulator Pascal Merz 03/11/2020 06:31 AM GROMACS - 2021-infrastructure-stable
3425 GROMACS Feature New Normal Implement rerun for the modular simulator Pascal Merz 03/10/2020 11:57 PM GROMACS - 2021-infrastructure-stable
3428 GROMACS Feature New Normal Implement SIMD version of modular simulator propagators Pascal Merz 03/11/2020 12:12 AM GROMACS - 2021-infrastructure-stable
1900 GROMACS Feature New Normal Implement some new errors in grompp 06/22/2016 05:20 PM
3424 GROMACS Feature New Normal Implement stochastic dynamics / langevin integrator in modular simulator Pascal Merz 03/10/2020 11:48 PM GROMACS - 2021-infrastructure-stable
3431 GROMACS Feature New Normal Implement virtual sites for modular simulator Pascal Merz 03/11/2020 12:33 AM GROMACS - 2021-infrastructure-stable
2175 GROMACS Task New Normal improve clang static analyzer docs further 01/04/2018 04:13 PM GROMACS - future
2009 GROMACS Task New Normal improve command-line reporting of useful things 07/26/2016 12:54 PM
3216 GROMACS Task New Normal improve CPU force reductions Szilárd Páll 12/04/2019 09:24 PM
3138 GROMACS Feature New Normal Improve ensemble support in Context specification. 10/15/2019 03:56 PM
3363 GROMACS Feature New Normal Improve FEP testing Pascal Merz 03/01/2020 03:22 PM GROMACS - 2021-infrastructure-stable
2697 GROMACS Task New Normal improve FFT library flavor/version reporting 12/27/2019 04:40 PM GROMACS - future
1665 GROMACS Feature New Normal improve free energy non-bonded kernel performance 08/26/2019 03:47 PM GROMACS - future
838 GROMACS Task New Normal Improve generic error reporting routines 07/11/2016 08:29 PM
3394 GROMACS Feature New Normal improve gmxapi error handling Eric Irrgang 02/24/2020 11:45 AM GROMACS - 2021-infrastructure-stable
2773 GROMACS Task New Normal improve GPU error handling and make such handling uniform across modules 12/20/2019 01:09 PM GROMACS - 2021
3114 GROMACS Feature New Normal Improve GPU update-constraints module Artem Zhmurov 02/10/2020 04:30 PM GROMACS - 2021
1515 GROMACS Task New Normal improve g_bar output Szilárd Páll 07/11/2016 08:10 PM
1505 GROMACS Task New Normal improve handling of logging Mark Abraham 01/02/2019 06:06 PM
2353 GROMACS Task New Normal improve on relative tolerance for constructing tables 12/20/2019 12:12 PM GROMACS - 2021
2863 GROMACS Task New Normal improve PBC handling 03/11/2019 04:28 PM
2997 GROMACS Task New Normal improve performance of alchemical free energy calculations 12/27/2019 04:31 PM GROMACS - 2021
1587 GROMACS Task New Normal improve the configurability of regression tests 12/20/2019 12:02 PM GROMACS - 2021
1182 GROMACS Feature New Normal improve trajectory writing to support parallel I/O 05/13/2014 10:42 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
3038 GROMACS Feature New Normal Improvements to MD plugin development environment Eric Irrgang 12/10/2019 01:58 PM GROMACS - 2021-infrastructure-stable
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