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# Project Tracker Status Priority Subject Assignee Updated Target version
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
2423 GROMACS Task New Normal modernize constraints code Mark Abraham 09/19/2018 03:01 PM GROMACS - future
2425 GROMACS Task New Normal testing multisim with multiple ranks per simulation Mark Abraham 11/29/2018 11:20 AM GROMACS - 2020
2426 GROMACS Feature In Progress Normal Trajectory analysis tool for functional mode analysis by partial least squares fitting (PLS-FMA) 10/03/2018 11:31 PM GROMACS - future
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
2442 GROMACS Task New Normal Port gmx saxs and gmx sans to c++ Joe Jordan 06/28/2018 10:06 PM GROMACS - future
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
2448 GROMACS Task Accepted Normal should mdrun -multidir permit only one directory? 03/21/2018 12:10 PM
2451 GROMACS Feature Resolved Normal Linear virtual sites with fixed distance David van der Spoel 09/16/2019 01:15 PM
2452 GROMACS Task In Progress Normal Reduce data dependencies in mdrun algorithms Berk Hess 03/14/2018 08:47 PM
2453 GROMACS Task Resolved High PME OpenCL porting effort Aleksei Iupinov 06/05/2019 05:32 PM GROMACS - 2020
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
2463 GROMACS Task New Low PME GPU decomposition 03/26/2018 10:42 AM
2464 GROMACS Task New Normal GPU performance goals overview 03/26/2018 10:42 AM
2468 GROMACS Bug New Low incorrect GPU timing reported with OpenCL and domain decomposition 12/17/2018 01:28 PM GROMACS - future
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 10/30/2018 12:01 PM GROMACS - 2020
2478 GROMACS Task New Low avoid use of getenv in static initialization 04/13/2018 11:57 AM
2480 GROMACS Bug New Normal pdb2gmx does not protonate correctly for united-atom Gromos Mark Abraham 12/17/2018 01:27 PM GROMACS - 2020
2481 GROMACS Task New Low Update gmx report-methods to write more method information 12/02/2019 01:22 PM GROMACS - 2021-infrastructure-stable
2482 GROMACS Bug Feedback wanted Normal Atoms/molecules in freezegrps move and system crashes 05/18/2018 07:13 PM
2483 GROMACS Bug New Low gmx dump writes mdp files that can not be parsed by grompp Paul Bauer 10/08/2018 10:50 AM GROMACS - future
2488 GROMACS Task New Normal use MPI non-blocking collectives to overlap pull comm 04/25/2018 04:19 PM
2490 GROMACS Task New Normal evaluate two-step communicators Szilárd Páll 10/03/2018 09:47 PM GROMACS - future
2491 GROMACS Feature New Low Allow constant bias AWH simulations Viveca Lindahl 06/05/2018 10:38 PM GROMACS - future
2492 GROMACS Task New Normal implement force calculation via ForceProviders containing collections of IForceProvider Mark Abraham 09/19/2018 03:13 PM GROMACS - future
2495 GROMACS Task New Normal replace -noconfout with mdp option Mark Abraham 10/12/2018 10:34 PM GROMACS - 2020
2496 GROMACS Task New Low find system xdr properly 05/02/2018 02:19 PM
2498 GROMACS Task New Normal OpenCL memory pinning/mapping 10/30/2018 12:07 PM GROMACS - 2020
2501 GROMACS Task New Normal Documentation section on log file contents Kevin Boyd 10/03/2018 09:48 PM GROMACS - future
2513 GROMACS Bug Feedback wanted Normal ref_t and temperature incorrect with coulomb-type = user Yu Du 05/31/2018 04:05 PM
2514 GROMACS Task New Normal PME OpenCL reductions with intrinsics 05/31/2018 12:27 AM GROMACS - future
2516 GROMACS Task New Low Support PME OpenCL execution width < 16 Aleksei Iupinov 06/05/2019 05:32 PM
2518 GROMACS Task New Normal redesign task-assignment code for OpenCL 12/28/2018 12:38 PM GROMACS - 2020
2519 GROMACS Task New High Improve/remove PME OpenCL kernel barriers 02/15/2019 06:34 PM
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 10/30/2018 12:07 PM GROMACS - 2020
2524 GROMACS Task New Normal struct alignment/packing for OpenCL host & device code 10/30/2018 12:06 PM GROMACS - 2020
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
2531 GROMACS Task New Low Consider optimizing tabulated data access on GPU 07/30/2018 12:31 PM
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
2537 GROMACS Task New Normal Simplify PME solve reduction Aleksei Iupinov 10/30/2018 12:08 PM GROMACS - 2020
2538 GROMACS Task New Normal organize more of the PME GPU code along task-specific lines Mark Abraham 05/31/2018 05:41 PM
2544 GROMACS Bug New Normal gmx rmsf does not fix periodicity in reference structure David van der Spoel 08/21/2018 10:36 AM GROMACS - future
2545 GROMACS Feature New Normal Should grompp fix periodicity of input files? David van der Spoel 10/03/2018 11:32 PM GROMACS - future
2546 GROMACS Task New Normal Add more assertions to AWH code Viveca Lindahl 06/06/2018 11:20 AM GROMACS - future
2547 GROMACS Feature New Low Add option of averaging and obtaining error bars for AWH PMFs Viveca Lindahl 06/06/2018 11:31 AM GROMACS - future
2553 GROMACS Bug Accepted Normal Incorrect COM velocity correction with frozen atoms Berk Hess 12/03/2018 01:15 PM GROMACS - 2020
2555 GROMACS Bug New Low building GROMACS 2018.2 07/03/2018 11:41 PM
2556 GROMACS Feature New Normal make default selections suitable for DNA and RNA Mark Abraham 06/20/2018 01:48 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
2568 GROMACS Bug New Low gmx editconf -rotate does not rotate the box 07/10/2018 10:27 AM GROMACS - future
2570 GROMACS Feature New Normal Better string formatting and printing 05/02/2019 12:20 PM
2573 GROMACS Bug New High Different mdp files describing the same change yield different free energy on the same trajectory 07/19/2018 06:52 PM
2574 GROMACS Feature New Normal iForceSchedule Abstraction Prashanth Kanduri 03/29/2019 05:20 PM GROMACS - future
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
2580 GROMACS Bug Feedback wanted High sc-coul option yields different free energy estimate on a ligand with zero partial charge 09/11/2018 08:10 AM
2581 GROMACS Feature Accepted Normal User interface for hybrid Monte Carlo 10/15/2018 05:21 PM GROMACS - 2020
2582 GROMACS Bug Blocked, need info Normal Compilation issues with CUDA V9.1.85 and both gcc5 and gcc6 Szilárd Páll 07/23/2018 07:46 PM
2585 GROMACS Feature Resolved Normal Infrastructure supporting external API 03/31/2019 04:47 PM
2586 GROMACS Feature Resolved Normal Versioned libgmxapi target for build, install, headers, docs 03/02/2019 01:32 AM
2587 GROMACS Feature In Progress Normal Provide Context (e.g. to runner code) to manage client and runtime environment 10/15/2018 03:34 PM
2590 GROMACS Task New Normal Essential Dynamics as module providing forces Christian Blau 08/22/2018 05:03 PM GROMACS - future
2594 GROMACS Feature New Normal Multi-level GMX API Prashanth Kanduri 02/22/2019 03:48 PM GROMACS - future
2595 GROMACS Task New Normal Reusable Utilities for Schedules Prashanth Kanduri 02/22/2019 03:48 PM GROMACS - future
2596 GROMACS Feature New Normal Constant potential method Benson Muite 05/10/2019 09:54 AM
2598 GROMACS Bug New Normal Tools using read_next_x cannot read TNG files with sanitzers 10/15/2018 01:16 PM GROMACS - future
2600 GROMACS Bug New High coul-lambdas turns off all coulombic interactions in system instead of the molecule specificed in the couple-moltype 08/07/2018 06:50 PM
2601 GROMACS Feature New Normal Free energy calculations, soft-core potential Vytautas Gapsys 03/05/2019 01:44 AM GROMACS - future
2602 GROMACS Bug New Low build information gets outdated if build tree is reused 08/13/2018 09:04 PM
2603 GROMACS Task New Normal Add ability to properly check coordinate files during testing Paul Bauer 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
2615 GROMACS Feature Accepted Normal Switch to Python3 07/05/2019 02:57 PM GROMACS - 2020
2616 GROMACS Task New Normal Model for MD state 09/14/2018 05:12 PM
2620 GROMACS Feature In Progress Normal MD signaling API 03/02/2019 01:24 AM
2621 GROMACS Task New Normal Fine-Grained API to Describe Force Calculation and Neighbourhood Search Prashanth Kanduri 08/22/2018 11:36 AM GROMACS - future
2622 GROMACS Feature New Low Reduce severity of Berendsen warning 08/23/2018 11:16 PM GROMACS - future
2623 GROMACS Task Resolved Normal Allow extensible MDModules and forceProviders. 10/15/2018 03:44 PM
2624 GROMACS Bug New Normal GPU build system not robust enough 09/05/2018 02:00 AM
2628 GROMACS Bug Fix uploaded Normal GMXRC removes trailing colon from existing MANPATH 08/28/2018 03:13 PM
2632 GROMACS Task New Low make sure cmake defines proper hwloc versionc with cross-compilation enabled 12/03/2018 01:35 PM GROMACS - future
2637 GROMACS Bug New High gmx solvate tears apart molecules 09/11/2018 07:43 PM
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