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# Project Tracker Status Priority Subject Assignee Updated Target version
2990 GROMACS Bug New Normal ARM neon SIMD4 error 12/06/2019 11:26 PM GROMACS - 2020-rc1
2961 GROMACS Feature New Normal How should Python package find GROMACS resources under various circumstances? 12/06/2019 03:27 PM
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
3130 GROMACS Task New Normal Interim handling of gmxapi data references. Eric Irrgang 12/05/2019 02:12 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
2722 GROMACS Bug New Normal gmxapi may over-manage RPATH Mark Abraham 12/04/2019 11:32 AM GROMACS - 2020-rc1
2816 GROMACS Feature New High GPU offload / optimization for update&constraits, buffer ops and multi-gpu communication Alan Gray 12/02/2019 02:43 PM GROMACS - 2021-infrastructure-stable
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
2795 GROMACS Task New Normal Incorporate regressiontests into core gromacs 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
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
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
2967 GROMACS Feature New Normal GPU reallocateDeviceBuffer improvements 12/02/2019 09:54 AM GROMACS - 2021-infrastructure-stable
3136 GROMACS Bug New Normal gmxapi.operation data flow topology unclear or incomplete Eric Irrgang 12/02/2019 09:47 AM GROMACS - 2020-rc1
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
2045 GROMACS Task New Normal API design and language bindings Peter Kasson 11/20/2019 04:37 PM
3133 GROMACS Task New Normal Cookiecutter for sample_restraint Eric Irrgang 11/20/2019 04:36 PM GROMACS - 2020
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
3114 GROMACS Task New Low Possible improvements to update-constraints Artem Zhmurov 11/14/2019 06:06 PM
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
2985 GROMACS Feature New Normal Python package documentation 11/08/2019 08:55 PM GROMACS - 2020
3177 GROMACS Feature New Normal Spack package management support 11/06/2019 06:37 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
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
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
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
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
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
3152 GROMACS Feature New Low Infrastructure and patterns for expressing public interfaces 10/17/2019 10:40 AM GROMACS - 2021-infrastructure-stable
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
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
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
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
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
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