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# Project Tracker Status Priority Subject Assignee Updated Target version
3125 GROMACS Bug New Normal OpenCL on Volta and Turing borken 01/27/2020 04:48 PM GROMACS - 2020.1
3356 GROMACS Task New Normal Expose setting of random seed to API 01/24/2020 03:11 PM GROMACS - 2021
3285 GROMACS Feature New Normal Run simulations from the same tpr file with different random seeds 01/24/2020 03:05 PM GROMACS - 2021
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
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
3325 GROMACS Task New Normal Allow complete re-initialization of a simulation 01/22/2020 09:41 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
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
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
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
2855 GROMACS Task New Normal Allow compiling GROMACS without C compiler 01/10/2020 12:06 PM
2698 GROMACS Task New Normal gmxapi documentation integration 01/10/2020 11:29 AM
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
3283 GROMACS Feature New Normal Support for the string method with swarms of trajectories in GROMACS 01/08/2020 05:25 PM GROMACS - 2021
3281 GROMACS Bug New Normal Test data directory GMX_RELEASE_ASSERT triggers 01/06/2020 08:07 PM
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
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
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
2965 GROMACS Task New Normal Performance of GPU direct communications 12/27/2019 04:38 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
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
3017 GROMACS Bug New Normal ddBalanceRegionHandler triggers need fixing 12/27/2019 04:30 PM GROMACS - 2021
3026 GROMACS Task New Normal add flags for GPU force buffer op / reduction activation 12/27/2019 04:29 PM GROMACS - 2021
3031 GROMACS Task New Normal evaluate the impact of particle order on PME 12/27/2019 04:29 PM GROMACS - 2021
3037 GROMACS Task New Normal add missing cylcle counters related to buffer ops/reduction launches 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
3092 GROMACS Task New Normal implement better receiver ready / notify in halo exchange 12/27/2019 04:21 PM GROMACS - 2021
2890 GROMACS Feature New High GPU Halo Exchange 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
3124 GROMACS Bug New Normal significant performance loss due to DLB auto-off when PP/PME load >1 12/27/2019 04:20 PM GROMACS - 2021
3170 GROMACS Task New Low investigate GPU f buffer ops use cases 12/27/2019 04:13 PM GROMACS - 2021
3220 GROMACS Task New Normal change rolling pruning scheduling with GPU update 12/27/2019 04:11 PM GROMACS - 2020.1
2715 GROMACS Feature New Normal Avoid requesting the user to recompile gromacs for Intel OpenCL support 12/27/2019 04:06 PM GROMACS - future
2806 GROMACS Feature New Normal SIMD algorithms for ARM SVE // nobnonded cluster and otheres 12/27/2019 03:59 PM GROMACS - 2021
3271 GROMACS Task New Normal Adopt PEP-518 for Python package build system configuration. 12/27/2019 03:07 PM GROMACS - 2021-infrastructure-stable
3210 GROMACS Bug New High rerun does not reproduce dVcoul/dl 12/27/2019 10:45 AM
3268 GROMACS Task New Normal add more Intel driver recommendations 12/26/2019 04:39 PM
3267 GROMACS Task New Normal Document tools 12/26/2019 03:20 PM GROMACS - future
3262 GROMACS Task New High Trjconv - dimer protein-ligand 12/20/2019 09:26 PM
2936 GROMACS Task New Normal introduce check that CPU-GPU transfers are made between arrays of compatible types 12/20/2019 02:24 PM GROMACS - 2021
3224 GROMACS Task New Normal add regression test case large enough to miscalculated GPU grid launch cases 12/20/2019 01:18 PM GROMACS - 2021
2671 GROMACS Task New Normal replace constants like M_PI 12/20/2019 01:17 PM GROMACS - future
2773 GROMACS Task New Normal improve GPU error handling and make such handling uniform across modules 12/20/2019 01:09 PM GROMACS - 2021
2987 GROMACS Bug New Normal assess the bonded GPU task assignment default 12/20/2019 01:06 PM GROMACS - 2021
2053 GROMACS Task New Normal refine notation in GPU code 12/20/2019 01:04 PM GROMACS - 2021
2524 GROMACS Task New Normal struct alignment/packing for OpenCL host & device code 12/20/2019 12:20 PM GROMACS - future
2522 GROMACS Task New Normal OpenCL context duplication 12/20/2019 12:19 PM GROMACS - future
2518 GROMACS Task New Normal redesign task-assignment code for OpenCL 12/20/2019 12:19 PM GROMACS - future
2498 GROMACS Task New Normal OpenCL memory pinning/mapping 12/20/2019 12:18 PM GROMACS - future
2475 GROMACS Task New Normal make OpenCL 1st class-citizen in the build system 12/20/2019 12:14 PM GROMACS - 2021
2353 GROMACS Task New Normal improve on relative tolerance for constructing tables 12/20/2019 12:12 PM GROMACS - 2021
1587 GROMACS Task New Normal improve the configurability of regression tests 12/20/2019 12:02 PM GROMACS - 2021
3171 GROMACS Task New Normal schedule CPU H2D force contribution in separate stream 12/20/2019 08:33 AM GROMACS - 2021-infrastructure-stable
3255 GROMACS Task New Normal Move benchmarking options from mdrun to a dedicated tool 12/19/2019 01:21 PM
3254 GROMACS Task New Normal Remove support for generation of virtual sites to replace aromatic rings in standard residues 12/19/2019 12:13 PM
3256 GROMACS Task New Normal Remove -nsteps option from mdrun 12/19/2019 12:12 PM
2891 GROMACS Feature New High PME/PP GPU communications 12/18/2019 10:35 AM
3239 GROMACS Bug New Normal GPU DD direct communication with GPU update error with RF 12/14/2019 05:15 PM
3233 GROMACS Bug New Normal clang-format incorrectly aligning altered function arguments 12/13/2019 12:41 PM
2994 GROMACS Feature New Normal Data flow topology in gmxapi 2020 12/11/2019 11:33 AM GROMACS - 2021-infrastructure-stable
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