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2021
22 days late
(12/31/2020)
Annual major release
13%
68 issues
(
8 closed
—
60 open
)
Issues by
Tracker
Status
Priority
Author
Assignee
Category
Bug
1/9
Feature
2/17
Task
5/42
Related issues
Bug #1985
: CUDA build system refactoring awaiting review
Bug #2192
: grompp should read floats (e.g charge) from data files to double, to avoid accumulating round-off error
Bug #2390
: GROMACS build system should check for valid nvcc flags before use
Bug #2480
: pdb2gmx does not protonate correctly for united-atom Gromos
Bug #2832
: PaddedVector move operations broken
Bug #2987
: assess the bonded GPU task assignment default
Bug #3017
: ddBalanceRegionHandler triggers need fixing
Bug #3124
: significant performance loss due to DLB auto-off when PP/PME load >1
Bug #3244
: center of mass motion removal with position restraints can lead to artifacts
Feature #868
: Implement parallelization support to analysis framework
Feature #2224
: Proposed feature: conditional stop
Feature #2710
: Separate dvdl for each molecule (of couple-moltype) when running FEP
Feature #2774
: Refactor shell code into its own integrator
Feature #2806
: SIMD algorithms for ARM SVE // nobnonded cluster and otheres
Feature #2890
: GPU Halo Exchange
Feature #2934
: GPU X Buffer ops
Feature #2944
: Roadmap for thermostats / barostats in new propagation/integration scheme
Feature #3114
: Improve GPU update-constraints module
Feature #3277
: Allow testing feature that is partly implemented
Feature #3283
: Support for the string method with swarms of trajectories in GROMACS
Feature #3286
: Optionally skip initial coordinates from being written to output coordinates
Feature #3350
: GPU update-constraints performance
Feature #3351
: GPU update-constraints code organization and integration
Feature #3352
: GPU update-constraints feature support
Feature #3371
: Control FEP using AWH
Feature #3410
: Random Acceleration Molecular Dynamics (RAMD)
Task #1587
: improve the configurability of regression tests
Task #1925
: remove concept of unilateral global communication
Task #1943
: make sure releases are submitted early for Debian Experimental
Task #2053
: refine notation in GPU code
Task #2059
: Separate different types of data in t_state
Task #2169
: remove 'continuation' mdp option
Task #2353
: improve on relative tolerance for constructing tables
Task #2425
: testing multisim with multiple ranks per simulation
Task #2453
: PME OpenCL porting effort
Task #2475
: make OpenCL 1st class-citizen in the build system
Task #2495
: replace -noconfout with mdp option
Task #2675
: bonded CUDA offload task
Task #2686
: add tests for gpu bonded interactions
Task #2695
: bonded GPU module timing
Task #2766
: Improve hardware option selection
Task #2770
: change branch maintenance policy
Task #2773
: improve GPU error handling and make such handling uniform across modules
Task #2834
: C++ matrix classes
Task #2839
: make module and file naming consistent
Task #2877
: use gmx::Options more
Task #2936
: introduce check that CPU-GPU transfers/assignments are made between compatible types
Task #2965
: Performance of GPU direct communications
Task #2976
: Basic math for Multidimensional arrays
Task #2997
: improve performance of alchemical free energy calculations
Task #3001
: explore simplifying virial and shift force reduction
Task #3008
: verify block size choice of CUDA bonded kernel
Task #3026
: add flags for GPU force buffer op / reduction activation
Task #3031
: evaluate the impact of particle order on PME
Task #3037
: add missing cylcle counters related to buffer ops/reduction launches
Task #3057
: re-enable fusion on Power8/9
Task #3062
: add twin cut-off mdrun test
Task #3064
: add test for perturbed bonded forces
Task #3082
: move launch/synchronization points to clarify task dependencies
Task #3092
: implement better receiver ready / notify in halo exchange
Task #3104
: implement GPU DD cycle counting
Task #3105
: implement GPU PME/PP comm cycle counting
Task #3119
: clang-tidy coverage of parallelizaton codepaths
Task #3143
: move the non-force accumulation/accounting tasks out of the GPU wait functions
Task #3170
: investigate GPU f buffer ops use cases
Task #3224
: add regression test case large enough to miscalculated GPU grid launch cases
Task #3253
: Remove support for free-energy soft-core power 48
Task #3356
: Expose setting of random seed to API
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