Project

General

Profile

Issues

Filters

Apply Clear

# Project Tracker Status Priority Subject Assignee Updated Target version
2657 GROMACS Bug New Normal Biphasic tutorial 09/28/2018 10:02 AM
2650 GROMACS Task New Normal revise OpenCL stack recommendations 12/31/2018 11:19 AM GROMACS - future
2649 GROMACS Bug New Normal Virial calculation necessary for correct energy calculation on GPU 12/17/2018 02:32 PM GROMACS - future
2645 GROMACS Bug New Normal Security 09/28/2018 01:16 PM
2643 GROMACS Feature New Low mdp options and/or docs for anisotropic aspects of implementations 09/12/2018 02:23 PM
2637 GROMACS Bug New High gmx solvate tears apart molecules 09/11/2018 07:43 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
2628 GROMACS Bug Fix uploaded Normal GMXRC removes trailing colon from existing MANPATH 08/28/2018 03:13 PM
2624 GROMACS Bug New Normal GPU build system not robust enough 09/05/2018 02:00 AM
2623 GROMACS Task Resolved Normal Allow extensible MDModules and forceProviders. 10/15/2018 03:44 PM
2622 GROMACS Feature New Low Reduce severity of Berendsen warning 08/23/2018 11:16 PM GROMACS - future
2620 GROMACS Feature In Progress Normal MD signaling API 03/02/2019 01:24 AM
2616 GROMACS Task New Normal Model for MD state 09/14/2018 05:12 PM
2615 GROMACS Feature Accepted Normal Switch to Python3 07/05/2019 02:57 PM GROMACS - 2020
2611 GROMACS Bug New Normal issues with gpu_utils-test with GMX_BUILD_UNITTESTS=OFF and on OSX 08/14/2018 07:03 PM
2608 GROMACS Task New Normal Remove code duplication between OpenCL and CUDA 09/24/2018 12:47 PM
2607 GROMACS Bug New Normal Grompp becomes extremely slow when many pull groups are present 08/11/2018 08:54 AM
2606 GROMACS Bug New Normal Free Energy Calculation -- Function type Fourier Dih. Not implemented in ip_pert 08/10/2018 01:48 AM
2602 GROMACS Bug New Low build information gets outdated if build tree is reused 08/13/2018 09:04 PM
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
2598 GROMACS Bug New Normal Tools using read_next_x cannot read TNG files with sanitzers 10/15/2018 01:16 PM GROMACS - future
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
2586 GROMACS Feature Resolved Normal Versioned libgmxapi target for build, install, headers, docs 03/02/2019 01:32 AM
2585 GROMACS Feature Resolved Normal Infrastructure supporting external API 03/31/2019 04:47 PM
2581 GROMACS Feature Accepted Normal User interface for hybrid Monte Carlo 10/15/2018 05:21 PM GROMACS - 2020
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
2579 GROMACS Feature New Normal Add dimensionality option to gmx trjconv -center 07/19/2018 04:53 PM GROMACS - future
2576 GROMACS Bug New Normal gmx potential -correct outputs the wrong potential 07/25/2018 02:58 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
2570 GROMACS Feature New Normal Better string formatting and printing 05/02/2019 12:20 PM
2568 GROMACS Bug New Low gmx editconf -rotate does not rotate the box 07/10/2018 10:27 AM GROMACS - future
2567 GROMACS Bug New Normal make check fails at test 23 SIMD errors 07/10/2018 09:35 AM
2564 GROMACS Bug New Normal Result Summary Different For Jobs With Different Numbers of Nodes 07/05/2018 02:39 PM
2563 GROMACS Bug New Normal Windows 7 Compilation with GPU support 07/02/2018 09:58 AM
2555 GROMACS Bug New Low building GROMACS 2018.2 07/03/2018 11:41 PM
2535 GROMACS Task New Normal consider compiling opencl fft kernels once 05/31/2018 01:33 PM
2532 GROMACS Task New Normal enable queue priorities in OpenCL 05/29/2018 02:29 PM
2531 GROMACS Task New Low Consider optimizing tabulated data access on GPU 07/30/2018 12:31 PM
2530 GROMACS Task New Normal consider using CUDA Driver API 09/23/2018 11:47 PM GROMACS - future
2528 GROMACS Task New Normal PME GPU tuning 12/31/2018 11:18 AM GROMACS - future
2527 GROMACS Task New Normal Rename GpuEventSynchronizer to something more fitting (after mergin PME OpenCL) 10/30/2018 04:06 AM GROMACS - future
2526 GROMACS Bug New Normal Bug of gmx hbond 05/30/2018 03:12 PM
2524 GROMACS Task New Normal struct alignment/packing for OpenCL host & device code 10/30/2018 12:06 PM GROMACS - 2020
2522 GROMACS Task New Normal OpenCL context duplication 10/30/2018 12:07 PM GROMACS - 2020
2521 GROMACS Task New Normal Implement alternating PME/NB wait for OpenCL 10/15/2018 12:39 PM
2520 GROMACS Task New Normal Treat OpenCL kernel width more diligently 05/24/2018 06:21 PM
2519 GROMACS Task New High Improve/remove PME OpenCL kernel barriers 02/15/2019 06:34 PM
2518 GROMACS Task New Normal redesign task-assignment code for OpenCL 12/28/2018 12:38 PM GROMACS - 2020
2514 GROMACS Task New Normal PME OpenCL reductions with intrinsics 05/31/2018 12:27 AM GROMACS - future
2498 GROMACS Task New Normal OpenCL memory pinning/mapping 10/30/2018 12:07 PM GROMACS - 2020
2496 GROMACS Task New Low find system xdr properly 05/02/2018 02:19 PM
2488 GROMACS Task New Normal use MPI non-blocking collectives to overlap pull comm 04/25/2018 04:19 PM
2482 GROMACS Bug Feedback wanted Normal Atoms/molecules in freezegrps move and system crashes 05/18/2018 07:13 PM
2481 GROMACS Task New Low Update gmx report-methods to write more method information 09/20/2018 07:43 AM GROMACS - 2020
2478 GROMACS Task New Low avoid use of getenv in static initialization 04/13/2018 11:57 AM
2475 GROMACS Task New Normal make OpenCL 1st class-citizen in the build system 10/30/2018 12:01 PM GROMACS - 2020
2473 GROMACS Bug New Normal mdrun sometimes stalls due to large coordinates with no constraints 04/04/2018 10:15 PM
2469 GROMACS Task New Normal implement GPU timer reduction for reporting 03/27/2018 05:08 PM
2468 GROMACS Bug New Low incorrect GPU timing reported with OpenCL and domain decomposition 12/17/2018 01:28 PM GROMACS - future
2464 GROMACS Task New Normal GPU performance goals overview 03/26/2018 10:42 AM
2463 GROMACS Task New Low PME GPU decomposition 03/26/2018 10:42 AM
2462 GROMACS Task New Normal consider adding STL misuse tests 03/23/2018 01:23 AM
2460 GROMACS Bug New Normal Allow inclusion of user libraries through CMake cache variables 03/28/2018 08:47 PM
2456 GROMACS Task New Normal Add a pull module external potential tests 03/15/2018 03:02 PM
2448 GROMACS Task Accepted Normal should mdrun -multidir permit only one directory? 03/21/2018 12:10 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
2435 GROMACS Task New Normal identify and note about/tune task offload in GPU-bound runs 03/02/2018 04:08 PM
2429 GROMACS Feature New Normal Add option of periodic chain topology to pdb2gmx 03/10/2018 01:01 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
2427 GROMACS Bug New Normal gmx select gives syntax error for selection involving evaluating simple arithmetic expression 02/27/2018 05:15 PM
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
2422 GROMACS Task New Normal write C kernel for tables in Verlet scheme 02/26/2018 01:38 PM
2412 GROMACS Task New Normal attempt to do better FFTW planning 03/15/2018 05:01 PM
2402 GROMACS Task New Normal PME kernels general performance improvements 03/26/2018 10:41 AM GROMACS - future
2393 GROMACS Bug New Normal incorrect error message with omitted command line flag before its argument 01/24/2018 11:24 PM
2390 GROMACS Bug Feedback wanted Normal GROMACS build system should check for valid nvcc flags before use 01/30/2019 06:16 PM GROMACS - 2020
2382 GROMACS Task New Normal Simplify Doxygen guidelines 01/13/2018 12:40 AM
2380 GROMACS Bug New Low cycle counter issues with separate PME rank + GPUs 01/16/2018 10:21 PM
2376 GROMACS Task New Normal max_mpi_ranks has wrong name 02/10/2018 11:03 AM
2375 GROMACS Task New Normal Clarify execution phases for MD simulation 04/30/2019 12:59 PM
2373 GROMACS Bug New Low gmx -nice can't work 01/04/2018 11:17 AM
2371 GROMACS Task New Normal mtop searching needs reconsideration 01/04/2018 11:54 AM GROMACS - future
2367 GROMACS Task New Normal construct pbc_simd less often 09/24/2018 11:02 PM GROMACS - future
2362 TNG trajectory library Bug New Normal tng_*_of_particle_nr_get() functions return wrong result for structures with multiple molecule types 12/21/2017 11:51 AM
2360 GROMACS Bug New Low error at counter reset with PME-only rank 01/05/2018 12:43 PM GROMACS - future
2354 GROMACS Feature New Normal develop configuration file support for control of task layout 09/19/2018 03:01 PM GROMACS - future
2353 GROMACS Task New Normal improve on relative tolerance for constructing tables 10/30/2018 04:17 AM GROMACS - 2020
2351 GROMACS Task New Normal Avoid the SIMD module depending on non-trivial parts of Gromacs 12/14/2017 02:47 AM GROMACS - future
2341 GROMACS Task New Low assess the state of building and using GROMACS on Windows 07/29/2019 11:09 PM GROMACS - future
2310 GROMACS Feature Accepted Low Let mdrun dump coordinates with non-finite energy 10/03/2018 09:47 PM GROMACS - future
2304 GROMACS Task New Normal Document and propose tracking mdrun heuristics 10/03/2018 09:39 PM GROMACS - future
2294 GROMACS Task New Normal Require identical hardware on nodes on parallel runs 11/19/2017 08:54 PM
2289 GROMACS Feature New Normal gmx spatial add ability to perform over multiple reference structures 11/08/2017 12:31 AM
2288 GROMACS Feature Accepted Low gmx msd doesn't optimally handle missing input trajectory frames 11/10/2017 11:03 AM
2255 GROMACS Bug New Normal nstlist override stopped affecting the input parameter listing 12/17/2017 08:05 AM
2254 GROMACS Feature New Normal GPU extensions for Google Tests 09/19/2017 05:01 PM
2252 GROMACS Bug New Low Memory allocation failures with large page sizes during PME tuning 12/14/2017 04:27 AM
2248 GROMACS Feature New Normal Label all SIMD functions as pure/nodiscard 02/04/2019 04:49 AM
2241 GROMACS Bug New Low refdata can segfault when reading 09/07/2017 11:57 AM
2240 GROMACS Task Accepted Low GPU emulation mode support for PME missing 09/16/2017 10:02 PM
(201-300/708) Per page: 25, 50, 100, 200

Also available in: Atom CSV PDF