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# Project Tracker Status Priority Subject Assignee Updated Target version
2792 GROMACS Task New High Improvement of PME gather and spread CUDA kernels 03/18/2020 03:57 PM
3370 GROMACS Task New High Further improvements to GPU Buffer Ops and Comms 03/04/2020 01:38 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
2915 GROMACS Feature In Progress High GPU direct communications 02/14/2020 12:48 PM
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
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
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
3082 GROMACS Task New High move launch/synchronization points to clarify task dependencies 12/27/2019 04:21 PM GROMACS - 2021
3210 GROMACS Bug New High rerun does not reproduce dVcoul/dl 12/27/2019 10:45 AM
3262 GROMACS Task New High Trjconv - dimer protein-ligand 12/20/2019 09:26 PM
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
2935 Support Platforms Bug New High redmine issue updates about gerrit uploads stopped working 06/11/2019 01:42 PM Support Platforms - current
2519 GROMACS Task New High Improve/remove PME OpenCL kernel barriers 02/15/2019 06:34 PM
2637 GROMACS Bug New High gmx solvate tears apart molecules 09/11/2018 07:43 PM
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
2229 GROMACS Feature New High Full Object Oriented Modularization of GROMACS MDRUN Codebase Mark Abraham 08/22/2018 05:03 PM GROMACS - future
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
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
2071 GROMACS Task In Progress High Low accuracy default settings yield incorrect liquid densities Berk Hess 01/05/2018 03:32 PM
2099 Support Platforms Feature New High sharing accounts/credentials 12/06/2017 08:11 PM
2188 TNG trajectory library Feature Resolved High Masses missing from TNG specification Magnus Lundborg 06/13/2017 05:08 PM
2254 GROMACS Feature Resolved Normal GPU extensions for Google Tests 10/06/2020 12:15 PM
3317 GROMACS Task Resolved Normal Improve testing of the GPU code Artem Zhmurov 10/06/2020 12:15 PM GROMACS - 2021-refactoring
3422 GROMACS Task Resolved Normal Implement modular checkpointing for modular simulator Pascal Merz 09/16/2020 09:45 AM GROMACS - 2021-infrastructure-stable
2859 GROMACS Task Resolved Normal Change ArrayRef iterator type from pointer to std::iterator 06/26/2020 06:15 PM
3041 GROMACS Task Resolved Normal Remove workaround for gcc bug 58265 06/19/2020 04:45 PM
3444 GROMACS Bug Resolved Normal do_dssp does not work(gmx 2020 and 2020.1) Christian Blau 06/10/2020 02:45 PM GROMACS - 2020.2
3297 GROMACS Task Resolved Normal Require gcc > 5 04/30/2020 11:00 AM GROMACS - 2021-infrastructure-stable
2998 GROMACS Task Resolved Normal Update Python detection 04/23/2020 04:45 PM GROMACS - 2021-infrastructure-stable
3403 GROMACS Bug Resolved Normal solvation free energy with couple-intramol set to no 04/17/2020 04:00 PM
3290 GROMACS Task Resolved Normal Require CMake >= 3.12 04/14/2020 02:45 PM GROMACS - 2021-refactoring
3271 GROMACS Task Resolved Normal Adopt PEP-518 for Python package build system configuration. 04/09/2020 10:15 PM GROMACS - 2021-infrastructure-stable
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
3440 GROMACS Bug New Normal Multi-nodes run exits with error with openmpi/4.0.0 03/23/2020 02:10 PM
3408 GROMACS Bug Fix uploaded Normal Gmxapi* tests segfault in rpmbuild Eric Irrgang 03/23/2020 01:27 PM GROMACS - 2020.2
3415 GROMACS Task New Normal Port Pre-submit matrix to Gitlab CI Szilárd Páll 03/23/2020 10:09 AM GROMACS - 2021-refactoring
3417 GROMACS Feature New Normal Make modular simulator feature-complete Pascal Merz 03/23/2020 03:57 AM GROMACS - 2021-infrastructure-stable
3314 GROMACS Task Resolved Normal Platform agnostic DeviceStream Artem Zhmurov 03/20/2020 09:55 AM GROMACS - 2021-refactoring
3312 GROMACS Task In Progress Normal Data type for coordinates, xyzq data, LJ parameters data to use for GPU buffers Artem Zhmurov 03/20/2020 09:54 AM GROMACS - 2021-refactoring
3311 GROMACS Feature In Progress Normal GPU infrastructure development 03/20/2020 09:54 AM GROMACS - 2021-refactoring
3446 GROMACS Task New Normal apply maintainability updates across all GPU kernels Jonathan Vincent 03/19/2020 03:31 PM
3441 GROMACS Bug Resolved Normal Ewald surface-epsilon is incorrect Berk Hess 03/18/2020 11:15 PM GROMACS - 2020.2
3445 GROMACS Task New Normal create heuristic for c_skipNeutralAtoms Jonathan Vincent 03/17/2020 12:12 PM
3416 GROMACS Task New Normal Port post-submit matrix to Gitlab CI Joe Jordan 03/16/2020 05:50 PM GROMACS - 2021-refactoring
3395 GROMACS Feature Feedback wanted Normal Consider scripted composition of Dockerfiles 03/16/2020 12:16 PM
3443 GROMACS Bug New Normal Bonded GPU kernel performance regression with 2020 03/15/2020 08:15 PM
3442 GROMACS Bug Accepted Normal continuing mdrun with -deffnm and pulling does not work 03/15/2020 08:33 AM
3413 GROMACS Bug Feedback wanted Normal COMM Removal Failure in GROMACS 2020.1 03/12/2020 02:31 PM
2522 GROMACS Task Resolved Normal OpenCL context duplication 03/11/2020 04:15 PM GROMACS - future
3315 GROMACS Task Resolved Normal Platform agnostic DeviceContext Artem Zhmurov 03/11/2020 04:15 PM GROMACS - 2021-refactoring
3426 GROMACS Feature New Normal Support acceleration in modular simulator Pascal Merz 03/11/2020 04:09 PM 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
3439 GROMACS Feature New Normal Optimize successive simulation segments 03/11/2020 01:42 PM
3437 GROMACS Task New Normal Use builders to prepare modules Pascal Merz 03/11/2020 07:05 AM GROMACS - 2021-infrastructure-stable
3433 GROMACS Feature New Normal Decide how to handle multisim with modular simulator Pascal Merz 03/11/2020 06:42 AM GROMACS - 2021-infrastructure-stable
3436 GROMACS Feature New Normal Implement AWH for modular simulator Pascal Merz 03/11/2020 06:32 AM GROMACS - 2021-infrastructure-stable
3435 GROMACS Feature New Normal Implement pull for modular simulator Pascal Merz 03/11/2020 06:31 AM GROMACS - 2021-infrastructure-stable
3434 GROMACS Feature New Normal Support box deformation in modular simulator Pascal Merz 03/11/2020 12:50 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
3431 GROMACS Feature New Normal Implement virtual sites for modular simulator Pascal Merz 03/11/2020 12:33 AM GROMACS - 2021-infrastructure-stable
3430 GROMACS Feature New Normal Implement NMR restraints for modular simulator Pascal Merz 03/11/2020 12:28 AM 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
3427 GROMACS Feature New Normal Support freeze groups in modular simulator Pascal Merz 03/11/2020 12:07 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
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
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
3419 GROMACS Task New Normal Reduce / remove use of legacy t_state objects throughout modular simulator Pascal Merz 03/10/2020 10:24 PM GROMACS - 2021-infrastructure-stable
3418 GROMACS Task New Normal Infrastructure improvements for modular simulator Pascal Merz 03/10/2020 10:24 PM GROMACS - 2021-infrastructure-stable
3420 GROMACS Task New Normal Unify force and shellfc elements for modular simulator Pascal Merz 03/10/2020 09:50 PM GROMACS - 2021-infrastructure-stable
3275 GROMACS Task New Normal Document Gitlab CI instead of Jenkins and releng Paul Bauer 03/09/2020 05:55 PM GROMACS - 2021-infrastructure-stable
3412 GROMACS Bug New Normal Domain decomposition problems with Gromacs >2018 03/06/2020 04:10 PM
3411 GROMACS Bug New Normal Nightly master release build failure 03/06/2020 11:44 AM GROMACS - 2021-infrastructure-stable
3410 GROMACS Feature New Normal Random Acceleration Molecular Dynamics (RAMD) Bernd Doser 03/05/2020 03:22 PM GROMACS - 2021
3385 GROMACS Bug New Normal FindLibStdCpp.cmake - wrong sanity check for clang 03/04/2020 06:59 PM
3357 GROMACS Task New Normal Make sure "colvars" interoperates stably and smoothly with gromacs 03/04/2020 11:25 AM
1852 GROMACS Task New Normal Remove group scheme 03/03/2020 09:03 PM GROMACS - future
3374 GROMACS Feature New Normal SimulationInput abstraction 03/03/2020 05:32 PM GROMACS - 2021-refactoring
3021 GROMACS Feature Feedback wanted Normal Completion of docs for GPU developments 03/02/2020 03:58 PM GROMACS - 2020.2
2958 GROMACS Bug New Normal Compiling master (to become 2020) using CUDA 9.0 03/02/2020 03:57 PM GROMACS - 2020.2
3405 GROMACS Bug Accepted Normal intermitted OpenCL regressiontest failures 03/02/2020 11:01 AM
3304 GROMACS Bug New Normal Failure in Log Output for Expanded Ensemble Weights using Simulated Tempering in GROMACS 2019.5 Michael Shirts 03/01/2020 03:23 PM GROMACS - 2020.2
3363 GROMACS Feature New Normal Improve FEP testing Pascal Merz 03/01/2020 03:22 PM GROMACS - 2021-infrastructure-stable
3252 GROMACS Task New Normal Remove support for 32 bit architectures 03/01/2020 02:05 PM
3242 GROMACS Feature New Normal Please do not remove the -nsteps flag 03/01/2020 01:59 PM
3298 GROMACS Feature New Normal start early PP work for first dimension of halo exchange 03/01/2020 01:36 PM
2667 GROMACS Feature New Normal Suggested steps for calculating entropy in solution and binding David van der Spoel 03/01/2020 01:35 PM GROMACS - 2020.2
3283 GROMACS Feature Resolved Normal Support for the string method with swarms of trajectories in GROMACS 03/01/2020 01:16 PM GROMACS - 2021
3294 GROMACS Bug New Normal multiple tests fail on fedora 31 Paul Bauer 02/28/2020 03:12 PM GROMACS - 2020.2
3366 GROMACS Task New Normal Enforce compability of MdModules 02/28/2020 11:20 AM
3379 GROMACS Feature New Normal C++ API for simulation input and output 02/28/2020 10:38 AM GROMACS - 2021-infrastructure-stable
3285 GROMACS Feature Resolved Normal Run simulations from the same tpr file with different random seeds 02/27/2020 11:22 PM GROMACS - future
3309 GROMACS Bug New Normal -reprod: checkpoint reading bug and general considerations 02/27/2020 10:45 PM
2723 GROMACS Task New Normal Update mdrun-performance.rst to clearly express the nature of task Joe Jordan 02/27/2020 11:07 AM GROMACS - 2020.2
3272 GROMACS Task New Normal Port complete CI testing to Gitlab Paul Bauer 02/27/2020 11:04 AM GROMACS - 2021-infrastructure-stable
3125 GROMACS Bug Resolved Normal OpenCL on Volta and Turing borken 02/27/2020 11:01 AM GROMACS - 2020.2
3401 GROMACS Feature New Normal Policy and procedure for installed headers (public API) 02/26/2020 04:17 PM GROMACS - 2021-infrastructure-stable
3402 GROMACS Feature New Normal Clarify distinction between public API documentation and developer docs. 02/26/2020 04:16 PM GROMACS - 2021-infrastructure-stable
3288 GROMACS Feature New Normal Use build system infrastructure instead of custom scripts to manage API levels. 02/26/2020 04:16 PM GROMACS - 2021-infrastructure-stable
3393 GROMACS Feature Resolved Normal Allow gmxapi.commandline_operation to use STDIN Eric Irrgang 02/25/2020 05:15 PM GROMACS - 2021-infrastructure-stable
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