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# Project Tracker Status Priority Subject Assignee Updated Target version
3134 GROMACS Feature Feedback wanted Normal gmxapi Python exception names may need improvement Eric Irrgang 10/13/2019 01:50 PM
3058 GROMACS Bug Feedback wanted Normal Error when using a large PME grid on a GPU 09/04/2019 07:26 PM
3055 GROMACS Bug Feedback wanted Normal Error in gmx xpm2ps 08/22/2019 03:27 PM
3028 GROMACS Bug Feedback wanted Normal install fail on Centos 6 07/15/2019 12:32 PM
2927 GROMACS Bug Feedback wanted Low CMake 3.14.1 fails to properly run gmxDetectCpu.make 10/01/2019 11:13 AM GROMACS - 2019.5
2828 GROMACS Bug Feedback wanted Normal Installation issue on Power 9 system with SIMD support 01/18/2019 11:54 AM
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
2513 GROMACS Bug Feedback wanted Normal ref_t and temperature incorrect with coulomb-type = user Yu Du 05/31/2018 04:05 PM
2482 GROMACS Bug Feedback wanted Normal Atoms/molecules in freezegrps move and system crashes 05/18/2018 07:13 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
2218 GROMACS Feature Feedback wanted Normal A tiny feature: damping for umbrella pull 08/16/2017 07:20 PM
2168 GROMACS Task Feedback wanted Normal Design for multiple comparisons against same test reference data 05/08/2017 02:45 PM GROMACS - future
2147 GROMACS Bug Feedback wanted Normal Parrinello-Rahman barostat not properly working 06/06/2017 07:53 AM
1977 GROMACS Bug Feedback wanted Low warning: __WORDSIZE not defined 09/21/2018 06:19 PM GROMACS - 2020
1880 GROMACS Bug Feedback wanted Normal PP-PME load balancing issue Berk Hess 10/03/2018 09:45 PM GROMACS - future
1648 GROMACS Bug Feedback wanted Normal Atoms with zero LJ parameters but partial charges appear to cause crashes in free energy calculations when perturbed in the presence of other charges Michael Shirts 06/25/2015 06:07 AM
1442 GROMACS Bug Feedback wanted Normal Not consistent solvation free energies differencies Michael Shirts 07/11/2016 08:13 PM
1377 GROMACS Feature Feedback wanted Low Replica exchange if replicas not in ascendent T David van der Spoel 06/23/2016 03:48 PM
1551 Support Platforms Bug Feedback wanted Normal git index.lock issue 05/31/2017 05:37 PM
694 Support Platforms Feature Feedback wanted Normal Write instructions/policy for issue handling Rossen Apostolov 05/31/2017 05:41 PM
1252 TNG trajectory library Bug Feedback wanted Normal residual ids and atomIDs Magnus Lundborg 06/12/2013 10:35 AM TNG trajectory library - version 1
3120 GROMACS Bug Resolved High Uninitialized energy and virial contributions with PME on GPU on PME-only rank 10/09/2019 11:15 AM GROMACS - 2019.5
3118 GROMACS Task Resolved Normal clang-tidy segfaulting in CI 10/18/2019 07:31 PM GROMACS - 2020-beta2
3061 GROMACS Task Resolved Normal support for Zen2 10/17/2019 03:32 PM GROMACS - 2020-beta2
2912 GROMACS Task Resolved Normal C++ extension module for Python bindings Eric Irrgang 07/05/2019 09:00 AM
2895 GROMACS Task Resolved Normal gmxapi Output proxy establishes execution dependency. Eric Irrgang 03/29/2019 05:18 PM GROMACS - 2020
2894 GROMACS Task Resolved Normal Wrap importable Python code. Eric Irrgang 05/09/2019 11:30 AM GROMACS - 2020
2893 GROMACS Task Resolved Normal Integrate gmxapi Python package Eric Irrgang 04/09/2019 12:20 PM GROMACS - 2020
2623 GROMACS Task Resolved Normal Allow extensible MDModules and forceProviders. 10/15/2018 03:44 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
2453 GROMACS Task Resolved High PME OpenCL porting effort Aleksei Iupinov 06/05/2019 05:32 PM GROMACS - 2020
2451 GROMACS Feature Resolved Normal Linear virtual sites with fixed distance David van der Spoel 09/16/2019 01:15 PM
1967 Support Platforms Bug Resolved Normal Documentation pages generated by Jenkins do not render properly 08/27/2016 02:04 AM
837 Support Platforms Task Resolved Low Consider subproject organization of the Gromacs project 07/14/2014 12:07 PM
2188 TNG trajectory library Feature Resolved High Masses missing from TNG specification Magnus Lundborg 06/13/2017 05:08 PM
1229 TNG trajectory library Feature Resolved Normal Selection groups Magnus Lundborg 11/29/2013 04:38 PM TNG trajectory library - version 1
3101 GROMACS Bug Blocked, need info Normal detect compilation failed 09/24/2019 05:26 PM
2762 GROMACS Bug Blocked, need info Normal incorrect results with Ubuntu 18.04 / glibc 2.27 (?) and >20 threads 07/01/2019 11:26 PM
2733 GROMACS Bug Blocked, need info Normal MdrunUtilityMpiUnitTests timesout on i686 and armv7hl with OpenMPI 2.1.5 Paul Bauer 11/08/2018 04:27 PM
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
921 GROMACS Feature Blocked, need info Normal Default index groups and selections 07/11/2016 08:27 PM
652 GROMACS Task Blocked, need info Normal Change selection method implementation to use C++ 04/23/2017 08:05 PM GROMACS - future
3111 GROMACS Bug Fix uploaded Low sample_restraint testing should not download files Eric Irrgang 10/16/2019 06:00 PM GROMACS - 2020-beta2
3085 GROMACS Bug Fix uploaded High gromacs-toolchain.cmake file does not work on OS X 10/06/2019 04:59 PM GROMACS - 2020-beta2
2859 GROMACS Task Fix uploaded Normal Change ArrayRef iterator type from pointer to std::iterator 02/08/2019 11:00 PM
2628 GROMACS Bug Fix uploaded Normal GMXRC removes trailing colon from existing MANPATH 08/28/2018 03:13 PM
1985 GROMACS Bug Fix uploaded Low CUDA build system refactoring awaiting review 10/15/2018 05:21 PM GROMACS - 2020
1030 GROMACS Feature Fix uploaded Low adding -tu option to some analysis tools Rossen Apostolov 07/11/2016 08:22 PM
2180 Support Platforms Feature Fix uploaded Low releng matrices would work better with a hint for execution 05/19/2017 01:02 AM
3151 GROMACS Bug In Progress Normal integrator md-vv does not print at nstlog Pascal Merz 10/17/2019 02:23 AM GROMACS - 2020-beta2
3100 GROMACS Bug In Progress Normal crash with GPU comm DD 09/27/2019 01:28 PM GROMACS - 2020-beta2
3033 GROMACS Task In Progress Normal Clean up and modernize googletest bundling and usage 08/24/2019 05:23 PM GROMACS - 2021-infrastructure-stable
3029 GROMACS Feature In Progress High GPU force buffer ops + reduction 10/11/2019 11:55 AM GROMACS - 2020-beta2
3027 GROMACS Task In Progress Normal Move sample_restraint development from GitHub to Gerrit Eric Irrgang 09/24/2019 03:23 PM GROMACS - 2020-beta2
3010 GROMACS Task In Progress Normal upgrade OpenCL stack on bs-gpu01 08/23/2019 03:23 PM GROMACS - 2020-infrastructure-update-post-beta1
2998 GROMACS Task In Progress Normal Update Python detection 08/16/2019 09:57 AM GROMACS - 2020-infrastructure-update-post-beta1
2988 GROMACS Task In Progress Low clean up and refactor code to modern standards 06/20/2019 02:14 PM GROMACS - 2020
2899 GROMACS Task In Progress Normal Update testing matrix versions for GROMACS 2020 release Mark Abraham 10/12/2019 09:44 PM GROMACS - 2020-infrastructure-update-post-beta1
2896 GROMACS Feature In Progress Normal Python packaging 10/09/2019 04:08 PM GROMACS - 2020
2862 GROMACS Bug In Progress Normal Division by zero in restrained dihedrals 04/01/2019 11:53 AM GROMACS - 2020
2850 GROMACS Task In Progress Normal assess Raptor Talos for testing Szilárd Páll 02/12/2019 01:14 PM
2818 GROMACS Task In Progress Normal bonded GPU kernel fusion Magnus Lundborg 07/03/2019 09:01 PM
2817 GROMACS Feature In Progress High GPU X/F buffer ops 10/11/2019 11:55 AM GROMACS - 2020-beta2
2791 GROMACS Feature In Progress Normal Implement a module for lambda-dynamics simulations (lambda_site module) Thomas Ullmann 03/01/2019 01:36 AM GROMACS - future
2766 GROMACS Task In Progress Normal Improve hardware option selection Kevin Boyd 12/20/2018 06:40 PM GROMACS - 2020
2756 GROMACS Task In Progress Normal gmxapi integration testing 08/16/2019 09:56 AM GROMACS - 2020-infrastructure-update-post-beta1
2734 GROMACS Bug In Progress Normal regressiontests/kernel core dumps on ppc64le Paul Bauer 06/15/2019 04:12 PM GROMACS - future
2727 GROMACS Task In Progress Low Move non-analysis functions out of gmxana 01/20/2019 07:48 PM GROMACS - 2020
2696 GROMACS Task In Progress Normal ensure PME queue is flushed Szilárd Páll 12/31/2018 11:21 AM GROMACS - future
2675 GROMACS Task In Progress Normal bonded CUDA offload task 06/26/2019 08:38 PM GROMACS - 2020
2620 GROMACS Feature In Progress Normal MD signaling API 03/02/2019 01:24 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
2452 GROMACS Task In Progress Normal Reduce data dependencies in mdrun algorithms Berk Hess 03/14/2018 08:47 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
2395 GROMACS Task In Progress Normal break up commrec Mark Abraham 09/19/2018 03:13 PM GROMACS - 2020
2368 GROMACS Task In Progress Normal update implementation of gmx msd Kevin Boyd 11/03/2018 07:43 PM GROMACS - future
2281 GROMACS Task In Progress Normal Represent data on regularly spaced N-dimensional grids. Christian Blau 08/06/2019 08:48 AM GROMACS - 2020
2238 GROMACS Task In Progress Normal GPU emulation mode support for rolling pruning missing Berk Hess 12/21/2017 03:21 PM
2111 GROMACS Feature In Progress Normal Implement Gaussian screening of electrostatics 02/23/2019 12:33 PM
2071 GROMACS Task In Progress High Low accuracy default settings yield incorrect liquid densities Berk Hess 01/05/2018 03:32 PM
2070 GROMACS Feature In Progress Normal Physical validation testing Michael Shirts 10/12/2018 10:36 PM GROMACS - 2020
2059 GROMACS Task In Progress Normal Separate different types of data in t_state 10/12/2018 10:36 PM GROMACS - 2020
2017 GROMACS Task In Progress Normal Modularize simulation option storage and reading from mdp files Christian Blau 04/06/2018 06:07 PM GROMACS - future
1925 GROMACS Task In Progress Normal remove concept of unilateral global communication 07/15/2019 06:42 PM GROMACS - 2020
1879 GROMACS Task In Progress Low make the GROMACS OpenCL kernel work on Gallium 11/30/2018 05:46 PM GROMACS - future
1843 GROMACS Bug In Progress Normal pbc=xy with 2 walls floating point exception with the verlet scheme Berk Hess 10/31/2016 11:35 AM
1627 GROMACS Feature In Progress Normal DPD integrator 07/11/2016 08:08 PM
1618 GROMACS Bug In Progress Normal g_protonate segfaults unconditionally Erik Lindahl 08/17/2015 02:10 PM
1332 GROMACS Feature In Progress Normal Supporting multiple end states instead of just A and B Michael Shirts 06/05/2018 03:58 PM
1168 GROMACS Feature In Progress Low g_density does not do what users think it does, given PBC over z and constant pressure simulation Erik Lindahl 10/20/2018 12:49 AM GROMACS - future
1083 GROMACS Feature In Progress Normal Improve collective error/warning/note handling in mdrun 07/11/2016 08:21 PM
1053 GROMACS Feature In Progress Normal L-BFGS doesn't use constraints or call do_em_step Berk Hess 01/18/2013 11:00 AM GROMACS - future
1010 GROMACS Task In Progress Normal Better support for multiple AnalysisData datasets Teemu Murtola 07/11/2016 08:23 PM
920 GROMACS Task In Progress Normal Add test framework for trajectory analysis modules Teemu Murtola 07/11/2016 08:27 PM
895 GROMACS Feature In Progress Normal g_rmsf previous frame as reference 04/29/2013 07:39 PM GROMACS - future
869 GROMACS Task In Progress Normal Make analysis data histogramming and multipoint data easier to use in parallel Teemu Murtola 07/11/2016 08:28 PM
868 GROMACS Feature In Progress Normal Implement parallelization support to analysis framework Kevin Boyd 02/07/2019 02:08 AM GROMACS - 2020
867 GROMACS Task In Progress Normal Update Doxygen documentation for C++ code Teemu Murtola 07/11/2016 08:28 PM
438 GROMACS Feature In Progress Low New tool: g_correl Alexey Shvetsov 06/20/2014 10:38 AM GROMACS - future
1815 Support Platforms Task In Progress Normal implement and execute plan for new releng machinery 10/15/2016 05:37 PM
1731 Support Platforms Bug In Progress Normal document jenkins configuration and set up means to track changes 05/31/2017 06:13 PM
629 Support Platforms Task In Progress Normal List of users needs cleanup Rossen Apostolov 02/21/2018 02:07 PM
1367 TNG trajectory library Feature In Progress Normal Break tng_io.c into smaller files Magnus Lundborg 10/25/2013 10:49 AM TNG trajectory library - version 1
1198 TNG trajectory library Feature In Progress Normal Full documentation for the high-level API Magnus Lundborg 06/25/2013 10:05 PM TNG trajectory library - version 2
3155 GROMACS Task Accepted Normal Unify DD and CPU-GPU gather & scatter Artem Zhmurov 10/17/2019 03:50 PM GROMACS - 2021-infrastructure-stable
3071 GROMACS Bug Accepted Normal complex.nbnxn-ljpme-LB-geometric failing with OpenCL timing debug mode assertions Szilárd Páll 09/02/2019 10:19 PM GROMACS - 2020
2979 GROMACS Task Accepted Normal Reconsider default 1 OpenMP thread per thread-MPI rank Berk Hess 09/24/2019 03:22 PM GROMACS - 2020-beta2
2947 GROMACS Task Accepted Normal make an end to end test for membed 09/24/2019 03:22 PM GROMACS - future
2875 GROMACS Task Accepted Normal SIMD version of the free-energy kernel Berk Hess 08/26/2019 03:47 PM GROMACS - 2020
2822 GROMACS Task Accepted Normal Make nbnxn a module Berk Hess 01/03/2019 03:07 PM GROMACS - 2020
2737 GROMACS Bug Accepted Low AMD OpenCl failes release build in complex tests Szilárd Páll 10/14/2019 09:16 PM GROMACS - 2020-beta2
2706 GROMACS Task Accepted Normal Rework classic QM/MM interface 11/05/2018 10:06 AM GROMACS - 2020
2702 GROMACS Bug Accepted Normal PME gather reduction race in OpenCL (and CUDA) 03/28/2019 03:14 PM
2674 GROMACS Task Accepted Normal Improve domain decomposition for bilayer systems 12/07/2018 04:03 PM GROMACS - future
2615 GROMACS Feature Accepted Normal Switch to Python3 07/05/2019 02:57 PM GROMACS - 2020
2581 GROMACS Feature Accepted Normal User interface for hybrid Monte Carlo 10/15/2018 05:21 PM GROMACS - 2020
2553 GROMACS Bug Accepted Normal Incorrect COM velocity correction with frozen atoms Berk Hess 12/03/2018 01:15 PM GROMACS - 2020
2448 GROMACS Task Accepted Normal should mdrun -multidir permit only one directory? 03/21/2018 12:10 PM
2391 GROMACS Task Accepted Normal re-enable TPI test Berk Hess 01/09/2019 05:17 PM GROMACS - 2020
2310 GROMACS Feature Accepted Low Let mdrun dump coordinates with non-finite energy 10/03/2018 09:47 PM GROMACS - future
2288 GROMACS Feature Accepted Low gmx msd doesn't optimally handle missing input trajectory frames 11/10/2017 11:03 AM
2240 GROMACS Task Accepted Low GPU emulation mode support for PME missing 09/16/2017 10:02 PM
2233 GROMACS Bug Accepted Normal replica exchange and -append bugged? 03/05/2018 01:38 PM
2194 GROMACS Feature Accepted Low xvg output requested as an output option in place of xpm files 05/31/2017 04:26 PM
2192 GROMACS Bug Accepted Low grompp should read floats (e.g charge) from data files to double, to avoid accumulating round-off error Berk Hess 12/03/2018 01:25 PM GROMACS - 2020
2166 GROMACS Task Accepted Normal gmx trjconv functionality should check for mismatch between the tpr and the trajectory 05/05/2017 04:32 PM
2107 GROMACS Task Accepted High Change to clang-format 08/02/2019 07:30 PM
2054 GROMACS Feature Accepted High PME on GPU Aleksei Iupinov 10/03/2019 09:41 PM GROMACS - 2020
1964 GROMACS Feature Accepted Normal "pull=no" should not produce warnings about "unknown" pull keywords 05/20/2016 02:37 PM
1943 GROMACS Task Accepted Low make sure releases are submitted early for Debian Experimental Szilárd Páll 12/31/2018 11:15 AM GROMACS - 2020
1919 GROMACS Bug Accepted Normal static linking issues cause by hwloc support 10/12/2018 10:49 PM GROMACS - future
1907 GROMACS Task Accepted Low keeping compile- and run-time CPU/arch detection consistent 08/01/2016 10:09 PM
1902 GROMACS Feature Accepted Low Add grompp check that non-excluded atoms are not too close to each other in the starting structure 02/15/2016 01:34 PM
1839 GROMACS Bug Accepted Low pdb2gmx: Failure to rename non-standard hydrogen atom names after generating missing hydrogens in pdb2gmx 07/09/2016 07:27 PM GROMACS - future
1781 GROMACS Task Accepted Normal re-design benchmarking functionality Mark Abraham 10/08/2018 07:04 PM GROMACS - 2020
1511 GROMACS Feature Accepted Normal add PDBx (ie mmcif) support 10/05/2018 07:14 PM
1328 GROMACS Feature Accepted Normal Names for selection positions 07/11/2016 08:15 PM
1221 GROMACS Feature Accepted Normal More generic position mapping for selections 06/10/2014 02:58 PM GROMACS - future
1192 GROMACS Feature Accepted Normal Add support for Verlet scheme with Buckingham Berk Hess 07/11/2016 08:19 PM
1165 GROMACS Feature Accepted Low Multi-SIMD binaries 01/23/2019 02:08 PM GROMACS - 2020
1056 GROMACS Task Accepted Normal status of fft5d_threads and fftw3_threads functionality Mark Abraham 07/11/2016 08:21 PM
907 GROMACS Feature Accepted Normal Add tests for verifying installed headers 03/11/2014 09:15 PM GROMACS - future
720 GROMACS Feature Accepted Low permit pdb2gmx to choose a kind of HIS based on proton position 11/17/2016 03:51 PM GROMACS - future
1106 Benchmark suite Feature New Normal publish benchmark numbers 06/19/2014 12:08 PM
1105 Benchmark suite Feature New Normal produce a benchmark suite 09/13/2016 10:31 PM
3165 GROMACS Bug New Normal task assignment silent abort 10/18/2019 07:46 PM
3164 GROMACS Bug New Normal mdrun-mpi-test with separate PME ranks and PP-PME CPU comm crashes 10/18/2019 07:34 PM GROMACS - 2020-beta2
3163 GROMACS Bug New High gpuupdate / task assignment stabilization 10/18/2019 05:52 PM GROMACS - 2020-beta2
3162 GROMACS Feature New Normal Add virtual site support to GPU version of update-constraints. 10/18/2019 02:29 PM
3161 GROMACS Bug New Normal mdrun-test hangs with -ntmpi2 10/17/2019 05:34 PM GROMACS - 2020
3160 GROMACS Feature New Normal implement direct comm for different src/target memory spaces Alan Gray 10/17/2019 03:02 PM GROMACS - 2020
3159 GROMACS Task New High eliminate regression due to moving gmx_pme_send_coordinates() Alan Gray 10/17/2019 02:57 PM GROMACS - 2020
3158 GROMACS Task New Normal use MPI_Isend() in sendFToPpCudaDirect and receiveCoordinatesFromPpCudaDirect Alan Gray 10/17/2019 02:48 PM
3157 GROMACS Task New Normal separate PME x receive sync Alan Gray 10/17/2019 02:44 PM
3156 GROMACS Task New Normal move ddUsesGpuDirectCommunication and related conditionals into the workload data structures Alan Gray 10/17/2019 02:00 PM GROMACS - 2020-beta3
3154 GROMACS Task New Low Update use of Python subprocess for >=3.5 10/17/2019 01:46 PM
3153 GROMACS Task New Low Let CMake process module directories earlier to support more modern CMake idioms. 10/17/2019 10:40 AM GROMACS - 2021-infrastructure-stable
3152 GROMACS Feature New Low Infrastructure and patterns for expressing public interfaces 10/17/2019 10:40 AM GROMACS - 2021-infrastructure-stable
3149 GROMACS Feature New Normal Python user interface for obtaining simulation artifacts as files. Eric Irrgang 10/15/2019 06:21 PM
3148 GROMACS Feature New Normal Roadmap for gmxapi filesystem interactions. Eric Irrgang 10/15/2019 06:23 PM GROMACS - 2021-infrastructure-stable
3147 GROMACS Feature New Normal gmxapi workflow checkpointing Eric Irrgang 10/15/2019 06:18 PM GROMACS - 2021-infrastructure-stable
3144 GROMACS Bug New Normal gmxapi.mdrun does not clearly expose the output trajectory. Eric Irrgang 10/14/2019 06:55 PM GROMACS - 2020-beta2
3143 GROMACS Task New Normal move the non-force accumulation/accounting tasks out of the GPU wait functions Szilárd Páll 10/14/2019 05:14 PM GROMACS - 2020
3142 GROMACS Feature New High centralize and clarify GPU force buffer clearing 10/14/2019 04:56 PM GROMACS - 2020-beta2
3141 GROMACS Bug New Normal gmxapi File placeholders missing from beta release Eric Irrgang 10/15/2019 03:57 PM GROMACS - 2020
3140 GROMACS Feature New Normal Allow explicit input definition for gmxapi.operation function wrapper Eric Irrgang 10/15/2019 03:56 PM GROMACS - 2020
3139 GROMACS Task New Normal gmxapi Futures should be subscribable Eric Irrgang 10/15/2019 03:56 PM
3138 GROMACS Feature New Normal Improve ensemble support in Context specification. 10/15/2019 03:56 PM
3136 GROMACS Bug New Normal gmxapi.operation data flow topology unclear or incomplete Eric Irrgang 10/14/2019 08:16 PM GROMACS - 2020-beta2
3135 GROMACS Feature New Normal Make GPU traits ino opaque types 10/14/2019 10:24 AM
3133 GROMACS Task New Normal Cookiecutter for sample_restraint Eric Irrgang 10/13/2019 01:07 PM GROMACS - 2020
3132 GROMACS Task New Low gmxapi testing support tools 10/13/2019 01:00 PM
3131 GROMACS Task New Normal support ccache with clang-tidy Mark Abraham 10/15/2019 07:23 AM
3130 GROMACS Task New Normal Interim handling of gmxapi data references. Eric Irrgang 10/15/2019 09:07 AM GROMACS - 2020-beta2
3128 GROMACS Task New High do not fall back to CPU path on energy-only steps Alan Gray 10/11/2019 11:55 AM GROMACS - 2020-beta2
3127 GROMACS Bug New Normal mdrun-mpi-test -ntmpi 2 runs out of memory with OpenCL on Nvidia 10/09/2019 05:33 PM
3126 GROMACS Feature New Normal State propagator GPU data manager 10/09/2019 02:42 PM
3125 GROMACS Bug New Normal OpenCL on Volta and Turing borken 10/13/2019 11:46 PM GROMACS - 2020-beta2
3124 GROMACS Bug New Normal significant performance loss due to DLB auto-off when PP/PME load >1 10/09/2019 04:33 PM
3123 GROMACS Task New Normal address sanitizer coverage of parallelization code-paths 10/05/2019 12:32 AM
3119 GROMACS Task New Normal clang-tidy coverage of parallelizaton codepaths 10/04/2019 12:17 PM GROMACS - 2020
3117 GROMACS Feature New Normal Coulomb FEP PME on GPU Magnus Lundborg 10/04/2019 09:16 AM GROMACS - future
3116 GROMACS Bug New Normal regressiontests/freeenergy core dumps on ppc64le Paul Bauer 10/04/2019 10:52 PM
3115 GROMACS Feature New Normal Device stream manager 10/04/2019 09:00 AM
3114 GROMACS Task New Low Possible improvements to update-constraints Artem Zhmurov 10/07/2019 11:38 AM
3113 GROMACS Bug New Low Use of read_tps_conf is depecrated Paul Bauer 10/01/2019 11:36 AM GROMACS - 2021-infrastructure-stable
3106 GROMACS Task New Normal Implement multiple pulses with GPU communication Alan Gray 09/25/2019 02:23 PM
3105 GROMACS Task New Normal implement GPU PME/PP comm cycle counting 09/24/2019 03:19 PM GROMACS - 2020
3104 GROMACS Task New Normal implement GPU DD cycle counting 09/24/2019 03:19 PM GROMACS - 2020
3097 GROMACS Bug New Normal nbnxm grid issue with regressiontest complex/nbnxn_rzero with gpubufferops path 09/24/2019 03:26 PM GROMACS - 2020-beta2
3096 GROMACS Task New Normal Multiple time-stepping: correct coupling algorithms, virial calculation and energy output Christian Blau 09/18/2019 02:18 PM GROMACS - 2021-infrastructure-stable
3093 GROMACS Task New High rework GPU direct halo-exchange related force reduction complexities 10/11/2019 05:53 PM GROMACS - 2020
3092 GROMACS Task New Normal implement better receiver ready / notify in halo exchange 09/18/2019 02:47 AM GROMACS - 2020
3088 GROMACS Bug New Normal Reference to theory needed for cylindrical pull geometry 09/13/2019 11:26 AM
3087 GROMACS Feature New Normal enable GPU peer to peer access 09/12/2019 04:24 PM GROMACS - 2020
3086 GROMACS Bug New Normal gmxapi fails with MPI build of GROMACS 2020 09/25/2019 04:18 PM
3083 GROMACS Bug New Normal Listed forces tests failing on ICC19 with AVX2_256 nightly build 09/10/2019 11:56 AM
3082 GROMACS Task New High move launch/synchronization points to clarify task dependencies 10/11/2019 05:53 PM GROMACS - 2020
3078 GROMACS Task New Normal Allow MD modules to register energy output fields themselves 09/06/2019 11:36 AM
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