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# Project Tracker Status Priority Subject Assignee Updated Target version
2722 GROMACS Bug Resolved Normal gmxapi may over-manage RPATH Mark Abraham 12/12/2019 07:30 PM GROMACS - 2020-rc1
3237 GROMACS Task New Normal data types mixed up and unsafe casting 12/12/2019 05:44 PM GROMACS - 2020-rc1
2888 GROMACS Feature In Progress High CUDA Update and Constraints module Artem Zhmurov 12/12/2019 04:57 PM GROMACS - 2021-infrastructure-stable
3236 GROMACS Feature New Normal Pulling support for GPU Update-constraints Artem Zhmurov 12/12/2019 04:57 PM GROMACS - 2021-infrastructure-stable
3114 GROMACS Task New Low Possible improvements to update-constraints Artem Zhmurov 12/12/2019 04:53 PM
2816 GROMACS Feature New High GPU offload / optimization for update&constraits, buffer ops and multi-gpu communication Alan Gray 12/12/2019 04:53 PM GROMACS - 2021-infrastructure-stable
3226 GROMACS Bug Resolved High Regression tests segfault with GPU update and DD Artem Zhmurov 12/12/2019 04:50 PM GROMACS - 2020-rc1
3235 GROMACS Task New Normal Run mdrun-test in parallel and make sure they tests test critical quantities like energy conservation Christian Blau 12/12/2019 03:46 PM GROMACS - 2021-infrastructure-stable
1587 GROMACS Task New Normal improve the configurability of regression tests 12/12/2019 01:54 PM GROMACS - 2020
3234 GROMACS Bug New Normal Signal: Floating point exception Signal code: Floating point divide-by-zero 12/12/2019 11:50 AM
2395 GROMACS Task In Progress Normal break up commrec Mark Abraham 12/11/2019 03:38 PM GROMACS - 2021-infrastructure-stable
2756 GROMACS Task In Progress Normal gmxapi integration testing 12/11/2019 01:49 PM GROMACS - 2020-rc1
2045 GROMACS Task New Normal API design and language bindings Peter Kasson 12/11/2019 12:45 PM
2896 GROMACS Feature In Progress Normal Python packaging 12/11/2019 12:40 PM GROMACS - 2021-infrastructure-stable
2585 GROMACS Feature Resolved Normal Infrastructure supporting external API 12/11/2019 12:39 PM
2985 GROMACS Feature New Normal Python package documentation 12/11/2019 11:36 AM GROMACS - 2020
2994 GROMACS Feature New Normal Data flow topology in gmxapi 2020 12/11/2019 11:33 AM GROMACS - 2021-infrastructure-stable
3014 GROMACS Task In Progress Normal gmxapi example Python scripts 12/11/2019 11:29 AM GROMACS - 2021-infrastructure-stable
3032 GROMACS Feature Feedback wanted Normal Clean up dev-manual structure 12/11/2019 11:27 AM GROMACS - 2021-infrastructure-stable
3130 GROMACS Task New Normal Interim handling of gmxapi data references. Eric Irrgang 12/11/2019 11:26 AM GROMACS - 2021-infrastructure-stable
3136 GROMACS Bug New Normal gmxapi.operation data flow topology unclear or incomplete Eric Irrgang 12/11/2019 11:25 AM GROMACS - 2021-infrastructure-stable
3145 GROMACS Task New Normal gmxapi.mdrun needs improved (and public) interface for attaching an MD extension. Eric Irrgang 12/11/2019 11:22 AM GROMACS - 2021-infrastructure-stable
3029 GROMACS Feature In Progress High GPU force buffer ops + reduction 12/11/2019 10:55 AM GROMACS - 2020-rc1
2817 GROMACS Feature In Progress High GPU X/F buffer ops 12/11/2019 10:55 AM GROMACS - 2020-rc1
3232 GROMACS Bug Fix uploaded High MdrunMpiCoordinationTestsTwoRanks time out without OPENMP support in Gitlab CI Paul Bauer 12/11/2019 09:53 AM GROMACS - 2020-rc1
2735 GROMACS Task New Normal Allow gmx_genrestr to write correct position restraints for molecules after the first molecule Joe Jordan 12/11/2019 09:26 AM GROMACS - future
3233 GROMACS Bug New Normal clang-format incorrectly aligning altered function arguments 12/11/2019 09:00 AM
3225 GROMACS Bug Fix uploaded Normal gmx angle tool erroneously calculate torsion angles (dihedrals) near 180 degrees boundary 12/10/2019 05:54 PM GROMACS - 2019.5
3231 GROMACS Bug Resolved Normal simulationWorkload incorrect for some of the propagators 12/10/2019 04:15 PM
3141 GROMACS Bug New Normal gmxapi File placeholders missing from beta release Eric Irrgang 12/10/2019 02:02 PM GROMACS - 2021-infrastructure-stable
3140 GROMACS Feature New Normal Allow explicit input definition for gmxapi.operation function wrapper Eric Irrgang 12/10/2019 02:00 PM GROMACS - 2021-infrastructure-stable
3133 GROMACS Task In Progress Normal Cookiecutter for sample_restraint Eric Irrgang 12/10/2019 01:59 PM GROMACS - 2021-infrastructure-stable
3038 GROMACS Feature New Normal Improvements to MD plugin development environment Eric Irrgang 12/10/2019 01:58 PM GROMACS - 2021-infrastructure-stable
2996 GROMACS Feature In Progress Normal gmxapi execution model Eric Irrgang 12/10/2019 01:57 PM GROMACS - 2021-infrastructure-stable
2990 GROMACS Bug New Normal ARM neon SIMD4 error 12/09/2019 02:21 PM GROMACS - 2020-rc1
2979 GROMACS Task Accepted Normal Reconsider default 1 OpenMP thread per thread-MPI rank Berk Hess 12/09/2019 01:59 PM GROMACS - 2020-rc1
2927 GROMACS Bug Feedback wanted Low CMake 3.14.1 fails to properly run gmxDetectCpu.make 12/09/2019 01:18 PM GROMACS - 2019.5
2961 GROMACS Feature New Normal How should Python package find GROMACS resources under various circumstances? 12/09/2019 10:47 AM
3205 GROMACS Task Fix uploaded High address Debian experimental issues 12/07/2019 01:55 AM GROMACS - 2020-rc1
2767 GROMACS Bug Fix uploaded Normal grompp warns about md + FEP even for fully coupled states Berk Hess 12/06/2019 02:43 PM GROMACS - 2019.5
3180 GROMACS Task New Normal Remove extra D2H and H2D copies of coordinates when the COM motion is compensated. Artem Zhmurov 12/06/2019 01:15 PM GROMACS - 2021-infrastructure-stable
3230 GROMACS Bug New Normal mdrun-test -ntmpi 2 deadlock in calculateForces in density fitting Christian Blau 12/05/2019 03:27 PM GROMACS - 2020-rc1
2737 GROMACS Bug Accepted Low AMD OpenCl failes release build in complex tests Szilárd Páll 12/05/2019 01:49 PM GROMACS - 2020-rc1
3216 GROMACS Task New Normal improve CPU force reductions Szilárd Páll 12/04/2019 09:24 PM
3229 GROMACS Task New Normal Move checkpointing to the beginning of the MD step 12/04/2019 07:41 PM GROMACS - 2021-infrastructure-stable
2974 GROMACS Bug New Normal position-restraints regressiontest fails on intel GPU with OpenCL 12/04/2019 06:18 PM GROMACS - 2019.5
2699 GROMACS Task New Normal Test POWER9 12/04/2019 03:29 PM GROMACS - 2021-infrastructure-stable
3228 GROMACS Bug New Normal gmxapi.commandline_operation should gracefully handle input/output file arguments Eric Irrgang 12/04/2019 03:27 PM GROMACS - 2021-infrastructure-stable
3227 GROMACS Bug New Normal solvate does not check return status of gmx_file_rename 12/04/2019 01:43 PM
3189 GROMACS Task In Progress High implement heuristics for switching between different spread/gather kernel layouts Jonathan Vincent 12/04/2019 10:47 AM GROMACS - 2020-rc1
3203 GROMACS Task Accepted Normal Tools should check that input is valid when first using it Paul Bauer 12/03/2019 05:26 PM GROMACS - 2021-infrastructure-stable
3093 GROMACS Task In Progress High rework GPU direct halo-exchange related force reduction complexities 12/02/2019 02:17 PM GROMACS - 2020-rc1
3159 GROMACS Task In Progress High eliminate regression due to moving gmx_pme_send_coordinates() Alan Gray 12/02/2019 01:59 PM GROMACS - 2020-rc1
3156 GROMACS Task New Normal move ddUsesGpuDirectCommunication and related conditionals into the workload data structures Alan Gray 12/02/2019 01:57 PM GROMACS - 2021-infrastructure-stable
2706 GROMACS Task Accepted Normal Rework classic QM/MM interface 12/02/2019 01:45 PM GROMACS - 2021-infrastructure-stable
2795 GROMACS Task New Normal Incorporate regressiontests into core gromacs 12/02/2019 01:44 PM GROMACS - 2021-infrastructure-stable
2875 GROMACS Task Accepted Normal SIMD version of the free-energy kernel Berk Hess 12/02/2019 01:44 PM GROMACS - 2021-infrastructure-stable
2833 GROMACS Task New Normal Update topology datastructures Paul Bauer 12/02/2019 01:43 PM GROMACS - 2021-infrastructure-stable
2396 GROMACS Task New Normal Refactor trajectoryanalysis module to allow handling of trajectory frame manipulation Paul Bauer 12/02/2019 01:24 PM GROMACS - 2021-infrastructure-stable
2481 GROMACS Task New Low Update gmx report-methods to write more method information 12/02/2019 01:22 PM GROMACS - 2021-infrastructure-stable
3183 GROMACS Task Accepted Normal enable bonded interactions on GPU 12/02/2019 01:14 PM GROMACS - 2020-rc1
3163 GROMACS Bug New High gpuupdate / task assignment stabilization Artem Zhmurov 12/02/2019 01:14 PM GROMACS - 2020-rc1
3017 GROMACS Bug New Normal ddBalanceRegionHandler triggers need fixing 12/02/2019 01:13 PM GROMACS - 2020-rc1
3125 GROMACS Bug New Normal OpenCL on Volta and Turing borken 12/02/2019 01:13 PM GROMACS - 2020-rc1
2958 GROMACS Bug New Normal Compiling master (to become 2020) using CUDA 9.0 12/02/2019 01:12 PM GROMACS - 2020-rc1
3142 GROMACS Feature In Progress High centralize and clarify GPU force buffer clearing 12/02/2019 12:09 PM GROMACS - 2021-infrastructure-stable
3223 GROMACS Bug New Normal unit test failures give verify -1 12/02/2019 11:58 AM
2886 GROMACS Feature New Normal CUDA version of SETTLE Artem Zhmurov 12/02/2019 11:33 AM GROMACS - 2021-infrastructure-stable
2885 GROMACS Feature New Normal CUDA version of LINCS Artem Zhmurov 12/02/2019 11:32 AM GROMACS - 2021-infrastructure-stable
3167 GROMACS Task New High GPU update path user documentation Paul Bauer 12/02/2019 10:00 AM GROMACS - 2020-rc1
2891 GROMACS Feature New High PME/PP GPU communications 12/02/2019 09:59 AM
2998 GROMACS Task In Progress Normal Update Python detection 12/02/2019 09:58 AM GROMACS - 2021-infrastructure-stable
2967 GROMACS Feature New Normal GPU reallocateDeviceBuffer improvements 12/02/2019 09:54 AM GROMACS - 2021-infrastructure-stable
3160 GROMACS Feature In Progress High implement direct comm for different src/target memory spaces Alan Gray 12/02/2019 09:52 AM GROMACS - 2021-infrastructure-stable
3224 GROMACS Task New Normal add regression test case large enough to miscalculated GPU grid launch cases 11/29/2019 07:24 PM GROMACS - 2020
3222 GROMACS Bug New Normal editconf change the name of carbon atoms 11/29/2019 05:51 PM
3221 GROMACS Task New High fix the x D2H overlap limitation with GPU update 11/29/2019 01:31 PM GROMACS - 2020-rc1
3220 GROMACS Task New Normal change rolling pruning scheduling with GPU update 11/29/2019 01:25 PM GROMACS - 2020-rc1
3219 GROMACS Bug New Normal MANPATH setting is fragile 11/29/2019 12:44 PM
3171 GROMACS Task New Normal schedule CPU H2D force contribution in separate stream 11/29/2019 12:14 AM GROMACS - 2020-rc1
3037 GROMACS Task New Normal add missing cylcle counters related to buffer ops/reduction launches 11/27/2019 03:33 PM GROMACS - 2020-rc1
3206 GROMACS Bug New Normal 2 not-critical bugs in analyse tool 11/27/2019 12:27 AM GROMACS - 2019.5
3207 GROMACS Task New Normal Add cycle counting to StatePropagatorDataGpu 11/25/2019 04:39 PM GROMACS - 2020-rc1
3214 GROMACS Bug New Normal Out-of-bounds, overflow and incorrect outputs in gmx spatial 11/25/2019 04:11 PM
3208 GROMACS Task New High improve PP-PME tuning 11/22/2019 03:13 PM GROMACS - 2020
2965 GROMACS Task New Normal Performance of GPU direct communications 11/22/2019 12:39 PM GROMACS - 2020
3213 GROMACS Bug New Normal Having a local residuetypes.dat for custom force field 11/21/2019 09:18 PM
3212 GROMACS Task New Normal Update regression tests for new kernel flavours 11/21/2019 11:50 AM
3050 GROMACS Bug New Low Fix tests on Solaris Vedran Miletic 11/21/2019 08:22 AM GROMACS - 2020
3210 GROMACS Bug New Normal rerun does not reproduce dVcoul/dl 11/20/2019 04:52 PM
3209 GROMACS Bug New Normal Interactive molecular dynamics with VMD becomes stuttering after reconnecting 11/19/2019 11:36 AM
3124 GROMACS Bug New Normal significant performance loss due to DLB auto-off when PP/PME load >1 11/18/2019 09:37 PM GROMACS - 2020
1826 GROMACS Task New Normal investigate non-optimal results with CPU-GPU balancing on AMD Szilárd Páll 11/18/2019 09:35 PM GROMACS - 2020
3168 GROMACS Feature New Normal GPU update release notes 11/14/2019 06:03 PM GROMACS - 2020-rc1
3202 GROMACS Bug New Low gmx solvate fails to overwrite topology file 11/13/2019 02:44 PM
3158 GROMACS Task In Progress Normal use MPI_Isend() in sendFToPpCudaDirect and receiveCoordinatesFromPpCudaDirect Alan Gray 11/07/2019 05:26 PM
3177 GROMACS Feature New Normal Spack package management support 11/06/2019 06:37 PM
3201 GROMACS Task In Progress Normal Convert mdp parameters to key value tree 11/06/2019 06:06 PM
3198 GROMACS Bug New Normal Fails to build on FreeBSD with Clang since f7940fa01e8b6ef0703236b53721cca2d81b40d3 Use gmock and gtest targets from googletest-release-1.8.0 11/06/2019 12:20 PM
3197 GROMACS Bug New Normal Rework usage of gitattributes and filter in source code formatting scripts 11/04/2019 12:50 PM GROMACS - 2021-infrastructure-stable
3188 GROMACS Task New Normal re-enalble parallel spline calculation for #threads/atoms > 4 11/03/2019 09:18 PM GROMACS - 2020
3196 GROMACS Bug New Normal ExponentialMovingAverage.DeterminesCorrectlyIfIncreasing failing 11/01/2019 11:28 PM
3194 GROMACS Task New Normal consider passing GPU dependency list to both dependency producers and consumers 11/01/2019 07:10 PM
3077 GROMACS Task Feedback wanted Normal PME/PP GPU Comms unique pointer deletion causes seg fault when CUDA calls exist in destructor 11/01/2019 06:56 PM
3021 GROMACS Feature Feedback wanted Normal Completion of docs for GPU developments 11/01/2019 06:29 PM GROMACS - 2020
3106 GROMACS Task New Normal Implement multiple pulses with GPU communication Alan Gray 11/01/2019 11:05 AM GROMACS - future
3132 GROMACS Task New Normal gmxapi testing support tools 10/31/2019 03:35 PM
2792 GROMACS Task New High Improvement of PME gather and spread CUDA kernels 10/30/2019 01:29 PM
3187 GROMACS Task New Normal Template updated PME kernels using threads per atom 10/30/2019 11:33 AM
3186 GROMACS Task In Progress Normal Update Constant/Variable naming in the PME GPU kernels. 10/30/2019 11:23 AM
3185 GROMACS Task New Normal Update PME CUDA kernels to allow a different number of threads per atom in the gather and spread kernels. 10/30/2019 11:18 AM
2126 GROMACS Feature New Normal implement native CUDA support in CMake 10/29/2019 09:03 PM
3131 GROMACS Task New Normal support ccache with clang-tidy Mark Abraham 10/29/2019 05:41 PM GROMACS - 2020-rc1
3010 GROMACS Task In Progress Normal upgrade OpenCL stack on bs-gpu01 10/29/2019 05:41 PM GROMACS - 2020-rc1
2675 GROMACS Task In Progress Normal bonded CUDA offload task 10/29/2019 03:11 PM GROMACS - 2020
3178 GROMACS Bug Accepted Normal Fatal Error when launching mdrun on host with busy/unavailable GPU(s) Szilárd Páll 10/28/2019 10:38 PM GROMACS - 2019.5
3181 GROMACS Task New Normal consolidate task assignment and workload data initialization 10/28/2019 02:53 PM
3179 GROMACS Feature New Normal Clarify access to parallel data outputs Eric Irrgang 10/26/2019 12:23 PM
2915 GROMACS Feature New High GPU direct communications 10/24/2019 10:59 AM
3174 GROMACS Task Feedback wanted Low Proposed gmxapi syntax update: "input" and "output" key word arguments -> "inputs" and "outputs" Eric Irrgang 10/23/2019 06:34 PM
3150 GROMACS Bug New Normal gmxapi data type annotations are confusing and inadequate Eric Irrgang 10/22/2019 03:08 PM GROMACS - 2021-infrastructure-stable
3172 GROMACS Feature New Normal QM/MM Interface with CP2K Dmitry Morozov 10/22/2019 12:35 PM GROMACS - future
3170 GROMACS Task New Low investigate GPU f buffer ops use cases 10/22/2019 12:14 AM GROMACS - 2020
2987 GROMACS Bug New Normal assess the bonded GPU task assignment default 10/21/2019 04:15 PM GROMACS - 2020
2723 GROMACS Task New Normal Update mdrun-performance.rst to clearly express the nature of task Joe Jordan 10/21/2019 04:13 PM GROMACS - 2020
3162 GROMACS Feature New Normal Add virtual site support to GPU version of update-constraints. 10/21/2019 03:59 PM
3166 GROMACS Bug New Normal Compilation failing on Ubuntu 19.04 with Cuda 10.1 10/19/2019 09:13 PM
3165 GROMACS Bug New Normal task assignment silent abort 10/18/2019 07:46 PM
3161 GROMACS Bug New Normal mdrun-test hangs with -ntmpi2 10/17/2019 05:34 PM GROMACS - 2020
3155 GROMACS Task Accepted Normal Unify DD and CPU-GPU gather & scatter Artem Zhmurov 10/17/2019 03:50 PM GROMACS - 2021-infrastructure-stable
3157 GROMACS Task New Normal separate PME x receive sync Alan Gray 10/17/2019 02:44 PM
2890 GROMACS Feature New High GPU Halo Exchange 10/17/2019 02:00 PM GROMACS - 2020
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
2993 GROMACS Feature New Normal Scalar and structured type expression and definitions for API Eric Irrgang 10/17/2019 09:55 AM
3148 GROMACS Feature New Normal Roadmap for gmxapi filesystem interactions. Eric Irrgang 10/15/2019 06:23 PM 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
3147 GROMACS Feature New Normal gmxapi workflow checkpointing Eric Irrgang 10/15/2019 06:18 PM GROMACS - 2021-infrastructure-stable
3138 GROMACS Feature New Normal Improve ensemble support in Context specification. 10/15/2019 03:56 PM
3139 GROMACS Task New Normal gmxapi Futures should be subscribable Eric Irrgang 10/15/2019 03:56 PM
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
3135 GROMACS Feature New Normal Make GPU traits ino opaque types 10/14/2019 10:24 AM
3134 GROMACS Feature Feedback wanted Normal gmxapi Python exception names may need improvement Eric Irrgang 10/13/2019 01:50 PM
3082 GROMACS Task New High move launch/synchronization points to clarify task dependencies 10/11/2019 05:53 PM GROMACS - 2020
3042 GROMACS Bug New Normal core dump error in grompp command 10/09/2019 07:30 PM
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
3123 GROMACS Task New Normal address sanitizer coverage of parallelization code-paths 10/05/2019 12:32 AM
3116 GROMACS Bug New Normal regressiontests/freeenergy core dumps on ppc64le Paul Bauer 10/04/2019 10:52 PM
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
3115 GROMACS Feature New Normal Device stream manager 10/04/2019 09:00 AM
2054 GROMACS Feature Accepted High PME on GPU Aleksei Iupinov 10/03/2019 09:41 PM GROMACS - 2020
3113 GROMACS Bug New Low Use of read_tps_conf is depecrated Paul Bauer 10/01/2019 11:36 AM GROMACS - 2021-infrastructure-stable
1852 GROMACS Task New Normal Remove group scheme 09/27/2019 03:13 PM GROMACS - future
3086 GROMACS Bug New Normal gmxapi fails with MPI build of GROMACS 2020 09/25/2019 04:18 PM
2934 GROMACS Feature New Normal GPU X Buffer ops 09/24/2019 06:07 PM GROMACS - 2020
3101 GROMACS Bug Blocked, need info Normal detect compilation failed 09/24/2019 05:26 PM
3049 GROMACS Bug New Low gmx nmeig should plot a real infrared spectrum David van der Spoel 09/24/2019 03:25 PM GROMACS - future
2992 GROMACS Task New Normal Split hw_opt in const user options and dynamic settings 09/24/2019 03:23 PM GROMACS - 2020
2947 GROMACS Task Accepted Normal make an end to end test for membed 09/24/2019 03:22 PM GROMACS - future
3104 GROMACS Task New Normal implement GPU DD cycle counting 09/24/2019 03:19 PM GROMACS - 2020
3105 GROMACS Task New Normal implement GPU PME/PP comm cycle counting 09/24/2019 03:19 PM GROMACS - 2020
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
3092 GROMACS Task New Normal implement better receiver ready / notify in halo exchange 09/18/2019 02:47 AM GROMACS - 2020
2451 GROMACS Feature Resolved Normal Linear virtual sites with fixed distance David van der Spoel 09/16/2019 01:15 PM
3088 GROMACS Bug New Normal Reference to theory needed for cylindrical pull geometry 09/13/2019 11:26 AM
3083 GROMACS Bug New Normal Listed forces tests failing on ICC19 with AVX2_256 nightly build 09/10/2019 11:56 AM
2999 GROMACS Task New Normal Move all logging in core library and tools to use MDLogger 09/06/2019 02:36 PM GROMACS - 2021-infrastructure-stable
2916 GROMACS Task New Normal Decide future of symtab Paul Bauer 09/06/2019 02:35 PM GROMACS - 2021-infrastructure-stable
3013 GROMACS Task New Normal Extend logging levels in MDLogger 09/06/2019 02:34 PM GROMACS - 2021-infrastructure-stable
3015 GROMACS Task New Normal Create central log handle for calls to gmx_fatal 09/06/2019 02:34 PM GROMACS - 2021-infrastructure-stable
3035 GROMACS Task New Normal Provide central logger in wrapper binary Paul Bauer 09/06/2019 02:34 PM GROMACS - 2021-infrastructure-stable
3078 GROMACS Task New Normal Allow MD modules to register energy output fields themselves 09/06/2019 11:36 AM
3076 GROMACS Task New Normal Selectively activate MdModules during simulation instead of instantiating all of them Christian Blau 09/05/2019 11:36 AM GROMACS - 2021-infrastructure-stable
3075 GROMACS Bug New Normal Frozen atoms are moving 09/04/2019 08:00 PM
3058 GROMACS Bug Feedback wanted Normal Error when using a large PME grid on a GPU 09/04/2019 07:26 PM
3073 GROMACS Bug New Normal Total potential energy goes crazy, but I don't know why this happens. 09/04/2019 07:25 PM
2053 GROMACS Task New Normal refine notation in GPU code 09/04/2019 01:47 PM GROMACS - 2020
3072 GROMACS Task New Normal Use gmx::index for indexing instead of int Christian Blau 09/03/2019 04:23 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
687 Support Platforms Feature New Normal Add content on the front page 09/02/2019 01:08 PM
3069 GROMACS Feature New Low Iterator over span and indices into this span (zip-style iterator) Christian Blau 08/29/2019 11:11 AM GROMACS - future
988 GROMACS Task New Normal Definition of "public API" 08/28/2019 02:50 PM GROMACS - future
742 GROMACS Feature New Normal Enhancing the performance of the free energy code 08/26/2019 04:55 PM GROMACS - future
1665 GROMACS Feature New Normal improve free energy non-bonded kernel performance 08/26/2019 03:47 PM GROMACS - future
1500 GROMACS Feature New Normal Post-5.0 feature clean-up plan Mark Abraham 08/26/2019 03:47 PM
3068 GROMACS Bug New Normal Misleading warning on rerun 08/26/2019 03:44 PM
3066 GROMACS Bug New Normal Gauss transform and density fit classes should operate on real values instead of float Christian Blau 08/26/2019 11:53 AM
3047 GROMACS Task New Normal Set required versions for GROMACS 2021 08/24/2019 05:25 PM GROMACS - 2021-infrastructure-stable
3033 GROMACS Task In Progress Normal Clean up and modernize googletest bundling and usage 08/24/2019 05:23 PM GROMACS - 2021-infrastructure-stable
2905 GROMACS Task New Normal Add a Jenkins configuration with std library assert 08/24/2019 05:22 PM
3064 GROMACS Task New Normal add test for perturbed bonded forces 08/22/2019 06:34 PM GROMACS - 2020
3055 GROMACS Bug Feedback wanted Normal Error in gmx xpm2ps 08/22/2019 03:27 PM
3031 GROMACS Task New Normal evaluate the impact of particle order on PME 08/21/2019 06:08 PM GROMACS - 2020
3062 GROMACS Task New Normal add twin cut-off mdrun test 08/19/2019 06:21 PM GROMACS - 2020
3020 GROMACS Feature New Low modernize DeviceBuffer and GPU memory management 08/13/2019 06:01 PM
3057 GROMACS Task New Normal re-enable fusion on Power8/9 Szilárd Páll 08/12/2019 11:41 AM GROMACS - 2020
2281 GROMACS Task In Progress Normal Represent data on regularly spaced N-dimensional grids. Christian Blau 08/06/2019 08:48 AM GROMACS - 2020
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