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2020-beta3

5 days late (11/15/2019)

Third beta release of GROMACS 2020

1%

30 issues   (0 closed — 30 open)

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Bug

0/12
Feature

0/5
Task

0/13
Related issues
Bug #2722: gmxapi may over-manage RPATH
Bug #2737: AMD OpenCl failes release build in complex tests
Bug #2958: Compiling master (to become 2020) using CUDA 9.0
Bug #2990: ARM neon SIMD4 error
Bug #3017: ddBalanceRegionHandler triggers need fixing
Bug #3097: nbnxm grid issue with regressiontest complex/nbnxn_rzero with gpubufferops path
Bug #3125: OpenCL on Volta and Turing borken
Bug #3136: gmxapi.operation data flow topology unclear or incomplete
Bug #3163: gpuupdate / task assignment stabilization
Bug #3164: mdrun-mpi-test with separate PME ranks and PP-PME CPU comm crashes
Bug #3193: Ununsed parameter warnings in pme code
Bug #3200: Segmentation Fault in gmx mdrun in gromacs 2020-beta1 and hwloc 2.0.2
Feature #2817: GPU X/F buffer ops
Feature #2967: GPU reallocateDeviceBuffer improvements
Feature #3029: GPU force buffer ops + reduction
Feature #3142: centralize and clarify GPU force buffer clearing
Feature #3160: implement direct comm for different src/target memory spaces
Task #2756: gmxapi integration testing
Task #2998: Update Python detection
Task #3027: Move sample_restraint development from GitHub to Gerrit
Task #3093: rework GPU direct halo-exchange related force reduction complexities
Task #3130: Interim handling of gmxapi data references.
Task #3156: move ddUsesGpuDirectCommunication and related conditionals into the workload data structures
Task #3159: eliminate regression due to moving gmx_pme_send_coordinates()
Task #3167: GPU update path user documentation
Task #3175: update bundled pybind11 headers to v2.4.3 for Python 3.8 updates
Task #3183: enable bonded interactions on GPU
Task #3189: implement heuristics for switching between different spread/gather kernel layouts
Task #3195: assess nightly master failures
Task #3205: address Debian experimental issues