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# Project Tracker Status Priority Subject Assignee Updated Target version
3396 GROMACS Bug New Normal Gromacs 2019.4 extreme high potential energy 02/25/2020 01:52 AM
3395 GROMACS Feature Feedback wanted Normal Consider scripted composition of Dockerfiles 02/24/2020 02:53 PM
3385 GROMACS Bug New Normal FindLibStdCpp.cmake - wrong sanity check for clang 02/24/2020 11:18 AM
3370 GROMACS Task New High Further improvements to GPU Buffer Ops and Comms 02/21/2020 05:57 PM
3391 GROMACS Bug Fix uploaded Normal Integer overflow in dispersion correction 02/21/2020 03:48 PM GROMACS - 2020.1
3387 GROMACS Bug New Normal Death test bug 02/20/2020 05:39 PM
3047 GROMACS Task Feedback wanted Normal Set required versions for GROMACS 2021 02/20/2020 11:42 AM
3382 GROMACS Task Accepted Normal Split up t_inputrec 02/17/2020 05:28 PM
3374 GROMACS Feature New Normal SimulationInput abstraction 02/15/2020 01:03 PM GROMACS - 2021-refactoring
3379 GROMACS Feature New Normal C++ API for simulation input and output 02/15/2020 01:03 PM GROMACS - 2021-infrastructure-stable
2915 GROMACS Feature In Progress High GPU direct communications 02/14/2020 12:48 PM
3021 GROMACS Feature Feedback wanted Normal Completion of docs for GPU developments 02/14/2020 12:43 PM GROMACS - 2020.1
2890 GROMACS Feature In Progress Normal GPU Halo Exchange 02/14/2020 12:41 PM GROMACS - 2021
2891 GROMACS Feature In Progress Normal PME/PP GPU communications 02/14/2020 12:40 PM
2965 GROMACS Task In Progress Normal Performance of GPU direct communications 02/14/2020 12:38 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
3378 GROMACS Feature New Normal genion usage without stdin (facilitates use in gmx python api) 02/13/2020 12:04 PM
2675 GROMACS Task In Progress Normal bonded CUDA offload task 02/12/2020 05:54 PM GROMACS - 2021
3365 GROMACS Task New Normal consider making GPU bonded work independent from nonbonded 02/12/2020 05:54 PM
3357 GROMACS Task New Normal Make sure "colvars" interoperates stably and smoothly with gromacs 02/07/2020 01:04 PM
3369 GROMACS Feature New Normal Add quote about "the truth" 02/05/2020 05:08 PM
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
3366 GROMACS Task New Normal Enforce compability of MdModules 02/03/2020 03:32 PM
3362 GROMACS Feature New Normal gmx traj: add an option to plot each component in a separate file 01/29/2020 06:18 PM
3285 GROMACS Feature New Normal Run simulations from the same tpr file with different random seeds 01/29/2020 06:18 PM GROMACS - 2021
3356 GROMACS Task New Normal Expose setting of random seed to API 01/29/2020 06:16 PM GROMACS - 2021
3325 GROMACS Task New Normal Allow complete re-initialization of a simulation 01/29/2020 05:13 PM GROMACS - 2021-refactoring
2698 GROMACS Task In Progress Normal gmxapi documentation integration 01/29/2020 03:59 PM GROMACS - 2021-infrastructure-stable
3360 GROMACS Task New Normal investigate the future of DD dynamic load balancing with GPU offload 01/29/2020 11:23 AM
3124 GROMACS Bug New Normal significant performance loss due to DLB auto-off when PP/PME load >1 01/28/2020 02:44 PM GROMACS - 2021
3283 GROMACS Feature New Normal Support for the string method with swarms of trajectories in GROMACS 01/28/2020 11:04 AM GROMACS - 2021
3125 GROMACS Bug New Normal OpenCL on Volta and Turing borken 01/27/2020 04:48 PM GROMACS - 2020.1
3354 GROMACS Bug New Normal release-2020 nightly gpuupdte matrix failing 01/24/2020 12:02 PM
3287 GROMACS Task New Normal Deprecate make_ndx, use select instead 01/23/2020 01:16 PM
3353 GROMACS Task New Normal Document gmx densmap output 01/23/2020 12:52 PM
2967 GROMACS Feature New Normal GPU reallocateDeviceBuffer improvements 01/23/2020 12:15 PM GROMACS - 2021-refactoring
3311 GROMACS Feature In Progress Normal GPU infrastructure development 01/23/2020 12:12 PM GROMACS - 2021-refactoring
3308 GROMACS Task New Normal GPU update-constraints: Cycle counting for GPU launches 01/23/2020 11:54 AM GROMACS - 2021-infrastructure-stable
3307 GROMACS Feature New Normal General interface for communication between simulation ranks 01/22/2020 03:22 PM GROMACS - 2021-refactoring
3309 GROMACS Bug New Normal -reprod: checkpoint reading bug and general considerations 01/22/2020 02:00 PM
3332 GROMACS Feature New Normal gmx helixorient doesn't have a -tu option to change time unit 01/22/2020 11:57 AM
3330 GROMACS Task New Normal Compile list of codepaths for testing task assignment 01/22/2020 10:03 AM GROMACS - 2021-refactoring
3324 GROMACS Task New Normal Rework CMake handling of GPU code 01/22/2020 09:52 AM GROMACS - 2021-refactoring
3329 GROMACS Task New Normal Extend energy comparison testing framework 01/22/2020 09:51 AM GROMACS - 2021-refactoring
3328 GROMACS Feature New Normal Testing framework for task assignment 01/22/2020 09:48 AM GROMACS - 2021-refactoring
3327 GROMACS Task New Normal Refactor workload flags 01/22/2020 09:45 AM GROMACS - 2021-refactoring
3326 GROMACS Task New Normal Allow changing task assignment 01/22/2020 09:44 AM GROMACS - 2021-refactoring
3310 GROMACS Bug New Low Thread affinity on Mac OS 01/22/2020 12:02 AM
3305 GROMACS Bug New Normal Case gives FPE with Debug build when GPU update is enabled 01/21/2020 05:44 PM
3290 GROMACS Task New Normal Require CMake >= 3.12 01/17/2020 10:29 AM GROMACS - 2021-refactoring
2896 GROMACS Feature Feedback wanted Normal Python packaging 01/16/2020 07:11 PM GROMACS - 2021-refactoring
2756 GROMACS Task In Progress Normal gmxapi integration testing 01/16/2020 05:12 PM GROMACS - 2021-refactoring
2839 GROMACS Task New Normal make module and file naming consistent 01/16/2020 05:11 PM GROMACS - 2021
2770 GROMACS Task New Normal change branch maintenance policy 01/16/2020 05:09 PM GROMACS - 2021
3033 GROMACS Task In Progress Normal Clean up and modernize googletest bundling and usage 01/16/2020 04:50 PM GROMACS - 2021-refactoring
3229 GROMACS Task New Normal Move checkpointing to the beginning of the MD step 01/16/2020 04:31 PM GROMACS - 2021-infrastructure-stable
3301 GROMACS Bug New Normal pdb2gmx adding hydrogen 01/15/2020 10:17 PM
3240 GROMACS Bug New Normal segv with GPU DD direct communication with GPU update and -dlb off 01/15/2020 06:16 PM
3297 GROMACS Task Accepted Normal Require gcc > 5 01/15/2020 05:58 PM GROMACS - 2021-infrastructure-stable
3300 GROMACS Task New Normal Abandon docs/OpenCLTODOList.txt? 01/15/2020 02:46 PM
3298 GROMACS Feature New Normal start early PP work for first dimension of halo exchange 01/14/2020 03:44 PM
3041 GROMACS Task New Normal Remove workaround for gcc bug 58265 01/14/2020 12:29 PM
3242 GROMACS Feature New Normal Please do not remove the -nsteps flag 01/13/2020 05:40 PM
3292 GROMACS Bug Feedback wanted Normal task assignment report missing GPU update 01/13/2020 03:30 PM GROMACS - 2020.1
2855 GROMACS Task New Normal Allow compiling GROMACS without C compiler 01/10/2020 12:06 PM
3152 GROMACS Feature New Normal Infrastructure and patterns for expressing public interfaces 01/09/2020 05:19 PM GROMACS - 2021-infrastructure-stable
3252 GROMACS Task New Normal Remove support for 32 bit architectures 01/09/2020 02:03 PM
3286 GROMACS Feature New Low Optionally skip initial coordinates from being written to output coordinates 01/08/2020 05:47 PM GROMACS - 2021
3281 GROMACS Bug New Normal Test data directory GMX_RELEASE_ASSERT triggers 01/06/2020 08:07 PM
3014 GROMACS Task In Progress Normal gmxapi example Python scripts 01/03/2020 11:00 AM GROMACS - 2021-infrastructure-stable
3279 GROMACS Task New Normal Provide more advice for building client software 01/02/2020 01:04 PM
3277 GROMACS Feature New Normal Allow testing feature that is partly implemented 12/31/2019 12:44 PM GROMACS - 2021
2862 GROMACS Bug In Progress Normal Division by zero in restrained dihedrals 12/30/2019 10:35 AM GROMACS - 2020.1
1925 GROMACS Task In Progress Normal remove concept of unilateral global communication 12/29/2019 10:35 AM GROMACS - 2021
2169 GROMACS Task New Normal remove 'continuation' mdp option 12/29/2019 10:31 AM GROMACS - 2021
2728 GROMACS Bug New Normal Fix NB kernel picking 12/28/2019 10:51 AM GROMACS - 2020.1
2771 GROMACS Task New Normal Size independent Hessian for normal mode analysis 12/28/2019 10:50 AM GROMACS - future
2792 GROMACS Task New High Improvement of PME gather and spread CUDA kernels 12/28/2019 10:36 AM
3274 GROMACS Bug New Normal Remove ARM NEON SIMD 12/28/2019 07:53 AM GROMACS - 2021-infrastructure-stable
3273 GROMACS Bug New Normal gmxapi setup.py complains too much 12/27/2019 06:42 PM GROMACS - 2021-infrastructure-stable
2059 GROMACS Task In Progress Normal Separate different types of data in t_state 12/27/2019 04:42 PM GROMACS - 2021
2710 GROMACS Feature New Normal Separate dvdl for each molecule (of couple-moltype) when running FEP 12/27/2019 04:41 PM GROMACS - 2021
2697 GROMACS Task New Normal improve FFT library flavor/version reporting 12/27/2019 04:40 PM GROMACS - future
2695 GROMACS Task New Low bonded GPU module timing 12/27/2019 04:40 PM GROMACS - 2021
2686 GROMACS Task New Normal add tests for gpu bonded interactions 12/27/2019 04:40 PM GROMACS - 2021
2974 GROMACS Bug New Normal position-restraints regressiontest fails on intel GPU with OpenCL 12/27/2019 04:38 PM GROMACS - 2020.1
2976 GROMACS Task New Normal Basic math for Multidimensional arrays 12/27/2019 04:37 PM GROMACS - 2021
2988 GROMACS Task In Progress Low clean up and refactor code to modern standards 12/27/2019 04:37 PM GROMACS - future
2992 GROMACS Task New Normal Split hw_opt in const user options and dynamic settings 12/27/2019 04:31 PM GROMACS - future
2997 GROMACS Task New Normal improve performance of alchemical free energy calculations 12/27/2019 04:31 PM GROMACS - 2021
3001 GROMACS Task New Normal explore simplifying virial and shift force reduction 12/27/2019 04:30 PM GROMACS - 2021
3008 GROMACS Task New Normal verify block size choice of CUDA bonded kernel 12/27/2019 04:30 PM GROMACS - 2021
3031 GROMACS Task New Normal evaluate the impact of particle order on PME 12/27/2019 04:29 PM GROMACS - 2021
2958 GROMACS Bug New Normal Compiling master (to become 2020) using CUDA 9.0 12/27/2019 04:27 PM GROMACS - 2020.1
3062 GROMACS Task New Normal add twin cut-off mdrun test 12/27/2019 04:22 PM GROMACS - 2021
3064 GROMACS Task New Normal add test for perturbed bonded forces 12/27/2019 04:22 PM GROMACS - 2021
3082 GROMACS Task New High move launch/synchronization points to clarify task dependencies 12/27/2019 04:21 PM GROMACS - 2021
3104 GROMACS Task New Normal implement GPU DD cycle counting 12/27/2019 04:21 PM GROMACS - 2021
3105 GROMACS Task New Normal implement GPU PME/PP comm cycle counting 12/27/2019 04:20 PM GROMACS - 2021
3119 GROMACS Task New Normal clang-tidy coverage of parallelizaton codepaths 12/27/2019 04:20 PM GROMACS - 2021
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