Project

General

Profile

2021

Due in about 10 months (12/31/2020)

Annual major release

12%

68 issues   (7 closed — 61 open)

Issues by
Bug

1/9
Feature

1/17
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 #3285: Run simulations from the same tpr file with different random seeds
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
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