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# Project Tracker Status Priority Subject Assignee Updated Target version
2115 GROMACS Task New Normal trjconv does too many things, and combinations of them work poorly 10/02/2018 09:04 AM
2126 GROMACS Feature New Normal implement native CUDA support in CMake 10/29/2019 09:03 PM
2132 GROMACS Feature New Normal Intermediate code for xvg handling 03/08/2017 05:12 PM GROMACS - future
2139 GROMACS Feature New Normal More precise/explicit documentation conventions 01/07/2018 11:54 PM
2158 GROMACS Task New Normal consider adding post-submit test that runs PME with 2xNN kernels 04/19/2017 08:04 PM
2169 GROMACS Task New Normal remove 'continuation' mdp option 12/29/2019 10:31 AM GROMACS - 2021
2175 GROMACS Task New Normal improve clang static analyzer docs further 01/04/2018 04:13 PM GROMACS - future
2178 GROMACS Task New Normal Move checks for specific warnings to source repo 05/12/2017 03:57 PM
2185 GROMACS Task New Normal add docs on MPI + CUDA w/wo MPS 05/24/2017 05:17 PM
2207 GROMACS Feature New Normal solvent excluded volume of large molecule with periodic boundary condition 06/16/2017 10:37 AM
2208 GROMACS Bug New Normal cuFFT linking 06/30/2017 01:58 PM
2220 GROMACS Feature New Normal report relevant env var behaviour to console 07/31/2017 09:40 PM
2221 GROMACS Task New Normal Avoid preprocessor for SIMD functions 02/21/2018 01:43 PM
2226 GROMACS Feature New Normal Harmonise commands for exit in make_ndx and distance 08/04/2017 12:24 PM
2231 GROMACS Bug New Normal convert-tpr aborts when saving subset of the system 01/12/2018 03:52 PM
2232 GROMACS Bug New Normal pdb2gmx can't form special bonds with terminal patched atoms 12/03/2017 01:35 PM
2239 GROMACS Feature New Normal split libgromacs into base and full 01/07/2019 01:47 AM
2248 GROMACS Feature New Normal Label all SIMD functions as pure/nodiscard 02/04/2019 04:49 AM
2254 GROMACS Feature New Normal GPU extensions for Google Tests 09/19/2017 05:01 PM
2255 GROMACS Bug New Normal nstlist override stopped affecting the input parameter listing 12/17/2017 08:05 AM
2289 GROMACS Feature New Normal gmx spatial add ability to perform over multiple reference structures 11/08/2017 12:31 AM
2294 GROMACS Task New Normal Require identical hardware on nodes on parallel runs 11/19/2017 08:54 PM
2304 GROMACS Task New Normal Document and propose tracking mdrun heuristics 10/03/2018 09:39 PM GROMACS - future
2351 GROMACS Task New Normal Avoid the SIMD module depending on non-trivial parts of Gromacs 12/14/2017 02:47 AM GROMACS - future
2353 GROMACS Task New Normal improve on relative tolerance for constructing tables 12/20/2019 12:12 PM GROMACS - 2021
2354 GROMACS Feature New Normal develop configuration file support for control of task layout 09/19/2018 03:01 PM GROMACS - future
2367 GROMACS Task New Normal construct pbc_simd less often 09/24/2018 11:02 PM GROMACS - future
2371 GROMACS Task New Normal mtop searching needs reconsideration 01/04/2018 11:54 AM GROMACS - future
2375 GROMACS Task New Normal Clarify execution phases for MD simulation 04/30/2019 12:59 PM
2376 GROMACS Task New Normal max_mpi_ranks has wrong name 02/10/2018 11:03 AM
2382 GROMACS Task New Normal Simplify Doxygen guidelines 01/13/2018 12:40 AM
2393 GROMACS Bug New Normal incorrect error message with omitted command line flag before its argument 01/24/2018 11:24 PM
2402 GROMACS Task New Normal PME kernels general performance improvements 03/26/2018 10:41 AM GROMACS - future
2412 GROMACS Task New Normal attempt to do better FFTW planning 03/15/2018 05:01 PM
2422 GROMACS Task New Normal write C kernel for tables in Verlet scheme 02/26/2018 01:38 PM
2427 GROMACS Bug New Normal gmx select gives syntax error for selection involving evaluating simple arithmetic expression 02/27/2018 05:15 PM
2428 GROMACS Feature New Normal Add way of selecting interactive arguments of pdb2gmx by string rather than an index 02/27/2018 06:28 PM
2429 GROMACS Feature New Normal Add option of periodic chain topology to pdb2gmx 03/10/2018 01:01 PM
2435 GROMACS Task New Normal identify and note about/tune task offload in GPU-bound runs 03/02/2018 04:08 PM
2445 GROMACS Task New Normal Decide if/how to check for incompatible user input to mdrun for bonds and vsites 03/13/2018 02:02 PM
2456 GROMACS Task New Normal Add a pull module external potential tests 03/15/2018 03:02 PM
2460 GROMACS Bug New Normal Allow inclusion of user libraries through CMake cache variables 03/28/2018 08:47 PM
2462 GROMACS Task New Normal consider adding STL misuse tests 03/23/2018 01:23 AM
2464 GROMACS Task New Normal GPU performance goals overview 03/26/2018 10:42 AM
2469 GROMACS Task New Normal implement GPU timer reduction for reporting 03/27/2018 05:08 PM
2473 GROMACS Bug New Normal mdrun sometimes stalls due to large coordinates with no constraints 04/04/2018 10:15 PM
2475 GROMACS Task New Normal make OpenCL 1st class-citizen in the build system 12/20/2019 12:14 PM GROMACS - 2021
2488 GROMACS Task New Normal use MPI non-blocking collectives to overlap pull comm 04/25/2018 04:19 PM
2498 GROMACS Task New Normal OpenCL memory pinning/mapping 12/20/2019 12:18 PM GROMACS - future
2514 GROMACS Task New Normal PME OpenCL reductions with intrinsics 05/31/2018 12:27 AM GROMACS - future
2518 GROMACS Task New Normal redesign task-assignment code for OpenCL 12/20/2019 12:19 PM GROMACS - future
2520 GROMACS Task New Normal Treat OpenCL kernel width more diligently 05/24/2018 06:21 PM
2521 GROMACS Task New Normal Implement alternating PME/NB wait for OpenCL 10/15/2018 12:39 PM
2522 GROMACS Task New Normal OpenCL context duplication 12/20/2019 12:19 PM GROMACS - future
2524 GROMACS Task New Normal struct alignment/packing for OpenCL host & device code 12/20/2019 12:20 PM GROMACS - future
2526 GROMACS Bug New Normal Bug of gmx hbond 05/30/2018 03:12 PM
2527 GROMACS Task New Normal Rename GpuEventSynchronizer to something more fitting (after mergin PME OpenCL) 10/30/2018 04:06 AM GROMACS - future
2528 GROMACS Task New Normal PME GPU tuning 12/31/2018 11:18 AM GROMACS - future
2530 GROMACS Task New Normal consider using CUDA Driver API 09/23/2018 11:47 PM GROMACS - future
2532 GROMACS Task New Normal enable queue priorities in OpenCL 05/29/2018 02:29 PM
2535 GROMACS Task New Normal consider compiling opencl fft kernels once 05/31/2018 01:33 PM
2563 GROMACS Bug New Normal Windows 7 Compilation with GPU support 07/02/2018 09:58 AM
2564 GROMACS Bug New Normal Result Summary Different For Jobs With Different Numbers of Nodes 07/05/2018 02:39 PM
2567 GROMACS Bug New Normal make check fails at test 23 SIMD errors 07/10/2018 09:35 AM
2570 GROMACS Feature New Normal Better string formatting and printing 05/02/2019 12:20 PM
2576 GROMACS Bug New Normal gmx potential -correct outputs the wrong potential 07/25/2018 02:58 PM
2579 GROMACS Feature New Normal Add dimensionality option to gmx trjconv -center 07/19/2018 04:53 PM GROMACS - future
2598 GROMACS Bug New Normal Tools using read_next_x cannot read TNG files with sanitzers 10/15/2018 01:16 PM GROMACS - future
2606 GROMACS Bug New Normal Free Energy Calculation -- Function type Fourier Dih. Not implemented in ip_pert 08/10/2018 01:48 AM
2607 GROMACS Bug New Normal Grompp becomes extremely slow when many pull groups are present 08/11/2018 08:54 AM
2608 GROMACS Task New Normal Remove code duplication between OpenCL and CUDA 09/24/2018 12:47 PM
2611 GROMACS Bug New Normal issues with gpu_utils-test with GMX_BUILD_UNITTESTS=OFF and on OSX 08/14/2018 07:03 PM
2616 GROMACS Task New Normal Model for MD state 09/14/2018 05:12 PM
2624 GROMACS Bug New Normal GPU build system not robust enough 09/05/2018 02:00 AM
2645 GROMACS Bug New Normal Security 09/28/2018 01:16 PM
2649 GROMACS Bug New Normal Virial calculation necessary for correct energy calculation on GPU 12/17/2018 02:32 PM GROMACS - future
2650 GROMACS Task New Normal revise OpenCL stack recommendations 12/31/2018 11:19 AM GROMACS - future
2657 GROMACS Bug New Normal Biphasic tutorial 09/28/2018 10:02 AM
2671 GROMACS Task New Normal replace constants like M_PI 12/20/2019 01:17 PM GROMACS - future
2672 GROMACS Task New Normal check & document execution width requirements in OpenCL 12/31/2018 11:20 AM GROMACS - future
2682 GROMACS Task New Normal Add MSAN configuration 10/09/2018 06:28 PM
2686 GROMACS Task New Normal add tests for gpu bonded interactions 12/27/2019 04:40 PM GROMACS - 2021
2693 GROMACS Bug New Normal Several memory leaks in mdrun 12/18/2018 04:22 AM GROMACS - future
2697 GROMACS Task New Normal improve FFT library flavor/version reporting 12/27/2019 04:40 PM GROMACS - future
2698 GROMACS Task New Normal gmxapi documentation integration 01/10/2020 11:29 AM
2699 GROMACS Task New Normal Test POWER9 12/04/2019 03:29 PM GROMACS - 2021-infrastructure-stable
2707 GROMACS Bug New Normal Installed OpenCL files include clh file from gpu_utils directory 10/30/2018 04:02 AM
2710 GROMACS Feature New Normal Separate dvdl for each molecule (of couple-moltype) when running FEP 12/27/2019 04:41 PM GROMACS - 2021
2713 GROMACS Feature New Normal Constant offset for external electric fields 10/28/2018 12:57 AM
2715 GROMACS Feature New Normal Avoid requesting the user to recompile gromacs for Intel OpenCL support 12/27/2019 04:06 PM GROMACS - future
2728 GROMACS Bug New Normal Fix NB kernel picking 12/28/2019 10:51 AM GROMACS - 2020.1
2739 GROMACS Feature New Normal Parallel continuous tempering and enhanced sampling feature 11/13/2018 11:36 PM
2763 GROMACS Bug New Normal GMXAPI layout / grouping in development docs "modules" page 12/14/2018 12:49 PM GROMACS - future
2770 GROMACS Task New Normal change branch maintenance policy 01/16/2020 05:09 PM GROMACS - 2021
2771 GROMACS Task New Normal Size independent Hessian for normal mode analysis 12/28/2019 10:50 AM 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
2785 GROMACS Bug New Normal Inconsistent and erroneous behaviour of trjconv when writing a partial TNG 11/30/2018 02:36 PM
2787 GROMACS Task New Normal allow passing flags to allocateDeviceBuffer 12/03/2018 01:54 PM
2788 GROMACS Bug New Normal PME will not run on AMD GPU with NVidia GPU present 01/03/2019 02:24 PM
2795 GROMACS Task New Normal Incorporate regressiontests into core gromacs 12/02/2019 01:44 PM GROMACS - 2021-infrastructure-stable
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