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# Project Tracker Status Priority Subject Assignee Updated Target version
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
3344 GROMACS Task New Normal GPU update-constraints: Better virial reduction. Artem Zhmurov 01/23/2020 11:57 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
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
3348 GROMACS Task New Normal GPU LINCS and SETTLE: unify virial reduction Artem Zhmurov 01/23/2020 11:58 AM GROMACS - 2021-infrastructure-stable
3353 GROMACS Task New Normal Document gmx densmap output 01/23/2020 12:52 PM
3287 GROMACS Task New Normal Deprecate make_ndx, use select instead 01/23/2020 01:16 PM
3360 GROMACS Task New Normal investigate the future of DD dynamic load balancing with GPU offload 01/29/2020 11:23 AM
2698 GROMACS Task In Progress Normal gmxapi documentation integration 01/29/2020 03:59 PM GROMACS - 2021-infrastructure-stable
2045 GROMACS Task New Normal API design and language bindings Peter Kasson 01/29/2020 03:59 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
3325 GROMACS Task New Normal Allow complete re-initialization of a simulation 01/29/2020 05:13 PM GROMACS - 2021-refactoring
3356 GROMACS Task New Normal Expose setting of random seed to API 01/29/2020 06:16 PM GROMACS - 2021
2936 GROMACS Task New Normal introduce check that CPU-GPU transfers/assignments are made between compatible types 02/05/2020 03:57 PM GROMACS - 2021
2675 GROMACS Task In Progress Normal bonded CUDA offload task 02/12/2020 05:54 PM GROMACS - 2021
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
2965 GROMACS Task In Progress Normal Performance of GPU direct communications 02/14/2020 12:38 PM GROMACS - 2021
3180 GROMACS Task New Normal Remove extra D2H and H2D copies of coordinates when the COM motion is compensated. Artem Zhmurov 02/14/2020 12:45 PM GROMACS - 2021-infrastructure-stable
3382 GROMACS Task Accepted Normal Split up t_inputrec 02/17/2020 05:28 PM
3047 GROMACS Task Feedback wanted Normal Set required versions for GROMACS 2021 02/20/2020 11:42 AM
3361 GROMACS Task New Normal Gitlab source archive contains files from build directory Paul Bauer 02/25/2020 10:13 AM GROMACS - 2020.2
3220 GROMACS Task New Normal change rolling pruning scheduling with GPU update 02/25/2020 03:41 PM GROMACS - 2021-infrastructure-stable
3272 GROMACS Task New Normal Port complete CI testing to Gitlab Paul Bauer 02/27/2020 11:04 AM GROMACS - 2021-infrastructure-stable
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
3331 GROMACS Task New Low Run physical validation tests in Gitlab Paul Bauer 02/27/2020 11:09 PM GROMACS - future
3366 GROMACS Task New Normal Enforce compability of MdModules 02/28/2020 11:20 AM
3365 GROMACS Task New Low consider making GPU bonded work independent from nonbonded 03/01/2020 01:11 PM
3252 GROMACS Task New Normal Remove support for 32 bit architectures 03/01/2020 02:05 PM
3279 GROMACS Task New Low Provide more advice for building client software 03/02/2020 11:54 AM
1852 GROMACS Task New Normal Remove group scheme 03/03/2020 09:03 PM GROMACS - future
3357 GROMACS Task New Normal Make sure "colvars" interoperates stably and smoothly with gromacs 03/04/2020 11:25 AM
3370 GROMACS Task New High Further improvements to GPU Buffer Ops and Comms 03/04/2020 01:38 PM
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
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
3418 GROMACS Task New Normal Infrastructure improvements for modular simulator Pascal Merz 03/10/2020 10:24 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
3437 GROMACS Task New Normal Use builders to prepare modules Pascal Merz 03/11/2020 07:05 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
3315 GROMACS Task Resolved Normal Platform agnostic DeviceContext Artem Zhmurov 03/11/2020 04:15 PM GROMACS - 2021-refactoring
2522 GROMACS Task Resolved Normal OpenCL context duplication 03/11/2020 04:15 PM GROMACS - future
3392 GROMACS Task New Low Unify box correction for modular simulator Pascal Merz 03/11/2020 05:20 PM GROMACS - 2021-infrastructure-stable
3416 GROMACS Task New Normal Port post-submit matrix to Gitlab CI Joe Jordan 03/16/2020 05:50 PM GROMACS - 2021-refactoring
3445 GROMACS Task New Normal create heuristic for c_skipNeutralAtoms Jonathan Vincent 03/17/2020 12:12 PM
2792 GROMACS Task New High Improvement of PME gather and spread CUDA kernels 03/18/2020 03:57 PM
3446 GROMACS Task New Normal apply maintainability updates across all GPU kernels Jonathan Vincent 03/19/2020 03:31 PM
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
3314 GROMACS Task Resolved Normal Platform agnostic DeviceStream Artem Zhmurov 03/20/2020 09:55 AM GROMACS - 2021-refactoring
3415 GROMACS Task New Normal Port Pre-submit matrix to Gitlab CI Szilárd Páll 03/23/2020 10:09 AM GROMACS - 2021-refactoring
3154 GROMACS Task Resolved Low Update use of Python subprocess for >=3.5 04/09/2020 10:15 PM
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