Project

General

Profile

Issues

Filters

Apply Clear

# Project Tracker Status Priority Subject Assignee Updated Target version
3134 GROMACS Feature Feedback wanted Normal gmxapi Python exception names may need improvement Eric Irrgang 10/13/2019 01:50 PM
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
3408 GROMACS Bug Fix uploaded Normal Gmxapi* tests segfault in rpmbuild Eric Irrgang 03/23/2020 01:27 PM GROMACS - 2020.2
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
2628 GROMACS Bug Fix uploaded Normal GMXRC removes trailing colon from existing MANPATH 08/28/2018 03:13 PM
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
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
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
2915 GROMACS Feature In Progress High GPU direct communications 02/14/2020 12:48 PM
2217 GROMACS Bug New Low GPU emulation and separate PME ranks doesn't work properly 12/12/2017 11:50 AM
2240 GROMACS Task Accepted Low GPU emulation mode support for PME missing 09/16/2017 10:02 PM
2238 GROMACS Task In Progress Normal GPU emulation mode support for rolling pruning missing Berk Hess 12/21/2017 03:21 PM
2254 GROMACS Feature Resolved Normal GPU extensions for Google Tests 10/06/2020 12:15 PM
2890 GROMACS Feature In Progress Normal GPU Halo Exchange 02/14/2020 12:41 PM GROMACS - 2021
3311 GROMACS Feature In Progress Normal GPU infrastructure development 03/20/2020 09:54 AM GROMACS - 2021-refactoring
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
2390 GROMACS Bug Feedback wanted Normal GROMACS build system should check for valid nvcc flags before use 12/20/2019 12:13 PM GROMACS - 2021
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
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
1481 GROMACS Bug New Low g_chi output file chi.log reports atomic definitions for phi and psi that do not correspond to the angles output in the .xvg files David van der Spoel 06/12/2014 01:37 PM
1688 GROMACS Feature New Low g_cluster "middle" is not exactly the same as the definition in the cited paper 04/01/2015 05:53 AM
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
1498 GROMACS Feature New Low g_dipoles does not work properly with ionic systems David van der Spoel 07/11/2016 08:11 PM
843 GROMACS Feature New Low g_helixorient could benefit from more documentation Erik Lindahl 05/23/2014 02:02 PM
1655 GROMACS Bug New Normal g_membed and box type 12/09/2014 01:33 PM
1166 GROMACS Bug New Low g_order is incorrect for unsaturated carbons David van der Spoel 02/06/2020 02:32 PM GROMACS - future
1618 GROMACS Bug In Progress Normal g_protonate segfaults unconditionally Erik Lindahl 08/17/2015 02:10 PM
895 GROMACS Feature In Progress Normal g_rmsf previous frame as reference 04/29/2013 07:39 PM GROMACS - future
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
1966 GROMACS Feature New Low Hydrogen mass repartiniong 05/25/2016 06:04 PM GROMACS - future
3380 GROMACS Bug Resolved Low IBM VSX checks fail with gcc-10 Erik Lindahl 04/30/2020 01:30 PM GROMACS - 2020.2
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
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
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
1815 Support Platforms Task In Progress Normal implement and execute plan for new releng machinery 10/15/2016 05:37 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
1104 GROMACS Feature New Low Implement dihedral restraints 02/06/2013 07:04 PM GROMACS - future
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
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
2111 GROMACS Feature In Progress Normal Implement Gaussian screening of electrostatics 02/23/2019 12:33 PM
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
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
3422 GROMACS Task Resolved Normal Implement modular checkpointing for modular simulator Pascal Merz 09/16/2020 09:45 AM GROMACS - 2021-infrastructure-stable
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
868 GROMACS Feature In Progress Normal Implement parallelization support to analysis framework Kevin Boyd 12/20/2019 11:59 AM GROMACS - 2021
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
760 GROMACS Feature New Low Implement rigid body groups Berk Hess 12/30/2012 06:04 AM GROMACS - future
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
1083 GROMACS Feature In Progress Normal Improve collective error/warning/note handling in mdrun 07/11/2016 08:21 PM
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
1715 GROMACS Feature New Low improve cycle counting GPU sharing and multi-sim 08/03/2016 12:32 PM GROMACS - future
(301-400/808) Per page: 25, 50, 100, 200

Also available in: Atom CSV PDF