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2019
01/01/2019
Annual major release
99%
92 issues
(
91 closed
—
1 open
)
Issues by
Tracker
Status
Priority
Author
Assignee
Category
Bug
48/49
Feature
13/13
Task
30/30
Related issues
Bug #1714
: Website: Links to the online manual are broken
Bug #2141
: Each new invocation of mdrun needs it's own setting to use MPI on 28 cores
Bug #2244
: Test rerun with FEP
Bug #2293
: libraries target naming in cmake
Bug #2404
: Enabling floating point exceptions makes some tests fail
Bug #2416
: TPI producing invalid results with nsteps too small
Bug #2417
: Physical validation tests fail with default installation
Bug #2420
: OpenCL implementation not doing device sanity checks
Bug #2430
: gmx trjconv gets invalid pointer if tpr is not provided
Bug #2450
: OpenCL runtime version check missing
Bug #2479
: gmx_mtop c++ change exposing bugs in gmx trjconv
Bug #2493
: Command line file passing no longer works for gmxana tools
Bug #2494
: mdrun -noappend detects incorrect part
Bug #2503
: post-submit has warnings
Bug #2507
: MSAN error in TNG
Bug #2533
: GROMACS fails to build with lmfit-7.0
Bug #2536
: clFFT execution not timed in PME
Bug #2562
: Clarify how to do float->int rounding
Bug #2571
: clang-tidy cmake needs improvement
Bug #2577
: pdb2gmx chainsep is broken
Bug #2599
: do_dssp works incorrectly with unknown residues
Bug #2604
: gmx msd appears broken in master
Bug #2612
: HostAllocationPolicy shares pointers and pinning setting through shared_ptr
Bug #2625
: Movement of pull group COM atom of a large pull group can cause crashes
Bug #2635
: Failing to detect GPUs should not write to terminals
Bug #2636
: DD code writes to terminals too much
Bug #2642
: mdrun with SIMD triggers floating point exceptions
Bug #2646
: gmxapi uses major() and minor() which clashes with deprecated glibc macros
Bug #2647
: Removing CGLO_TEMPERATURE flag in MD Setup leads to fatal error because of missing bonded interactions
Bug #2648
: icc 18 post-submit fails to compile not_null tests
Bug #2664
: gmxapi tests using gmx to make a .tpr needs to be quieter
Bug #2666
: anaeig is not calculating entropy using the quasiharmonic formula anymore
Bug #2681
: clang-6 native CUDA undefined template warnings
Bug #2692
: docs should not have unused files
Bug #2704
: investigate change to log file
Bug #2726
: FP exception in cufft 7.0
Bug #2753
: Segmentation fault in MiMiC parallel runs with Intel MPI
Bug #2765
: gmxapi MPI tests don't handle many-core systems
Bug #2768
: clang 7.0.0 warns about unused variable in gmxapi
Bug #2769
: mdrun freezes when running too many threads
Bug #2775
: number of ranks reporting was wrong
Bug #2778
: Some pictures appear too small in the web reference manual
Bug #2800
: gmx analyze cannot use lmfit
Bug #2807
: single-rank run reports intra simulation communication
Bug #2809
: GROMACS 2019 RC1 build fails with GMX_BUILD_OWN_FFTW=ON
Bug #2810
: running on Fermi throws cryptic error
Bug #2811
: CUDA binary target support check can't work
Bug #2812
: Incorrect error with mdrun -nb gpu without GPU build
Feature #1054
: implicit solvent parallelization
Feature #2072
: target hardware description is silent about the result
Feature #2305
: Switch to dynamic number of groups in .tpr file
Feature #2307
: Implement MiMiC-based QM/MM functionality in GROMACS
Feature #2308
: Implement QM/MM updates in GROMACS preprocessor
Feature #2309
: Implement MiMiC QM/MM workflow in the GROMACS core
Feature #2510
: Implement update groups
Feature #2597
: gmx cluster improuvement
Feature #2626
: Enable outputting average pull forces (and positions)
Feature #2651
: clean up mdrun log file handling
Feature #2691
: MiMiC needs reference documentation
Feature #2748
: Power9 build system support
Feature #2814
: add NVIDIA Turing support to cmake
Task #1043
: Contrib policy
Task #1868
: implement mdrun -rerun better, simplifying do_md
Task #2122
: Stop using where()
Task #2146
: salvage documentation from old webpage
Task #2161
: update the way testing matrices are specified
Task #2183
: GPU-accessed memory page-locking and page sizes
Task #2193
: OpenCL code modernization assuming v1.2 reqd
Task #2297
: Transfer prallelisation information from old webpage to new one
Task #2336
: improve on relative tolerance tests for tabulated interaction
Task #2344
: Agree on standards for different types of output and log files
Task #2355
: update bundled googletest
Task #2408
: device busy error with CC 2.0 and 6.1 in the same run
Task #2438
: bump OpenCL requirement to 1.2
Task #2454
: OpenCL infrastructure improvements
Task #2515
: clFFT RocM compatibility problem
Task #2529
: Improve test timeouts handling
Task #2539
: Support hwloc 2.x.x
Task #2569
: announce deprecations in GROMACS 2019
Task #2655
: Remove NVML support
Task #2656
: Revise docs/user-guide/mdrun-performance.rst for the 2019 release
Task #2665
: remove fermi support
Task #2673
: assess / eliminate c_oclPruneKernelJ4Concurrency constant duplication
Task #2677
: bonded task scheduling
Task #2685
: tweak jenkins post-submit test to use ARMPL for FFTs
Task #2690
: relax new dependency cycle
Task #2694
: bonded CUDA kernels
Task #2724
: Clean up organization of bonded cuda module
Task #2751
: checking for Sphinx executable version needs improvement
Task #2777
: add ARM-related perf recommendations ot the used guide
Task #2784
: update parallel lincs reference manual section for update groups
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