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# Project Tracker Status Priority Subject Assignee Updated Target version
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
3211 GROMACS Bug New High Lincs on GPU can fail due to incorrect assumptions on ordering Artem Zhmurov 11/21/2019 01:50 PM GROMACS - 2020-beta3
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
2816 GROMACS Feature New High GPU offload / optimization for update&constraits, buffer ops and multi-gpu communication Alan Gray 11/20/2019 05:15 PM GROMACS - 2020
3210 GROMACS Bug New Normal rerun does not reproduce dVcoul/dl 11/20/2019 04:52 PM
2998 GROMACS Task In Progress Normal Update Python detection 11/20/2019 04:39 PM GROMACS - 2020-beta3
2896 GROMACS Feature In Progress Normal Python packaging 11/20/2019 04:37 PM GROMACS - 2020
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
3207 GROMACS Task New Normal Ad cycle counting to StatePropagatorDataGpu 11/18/2019 06:04 PM
3205 GROMACS Task New High address Debian experimental issues 11/18/2019 11:17 AM GROMACS - 2020-beta3
3200 GROMACS Bug Accepted Normal Segmentation Fault in gmx mdrun in gromacs 2020-beta1 and hwloc 2.0.2 Paul Bauer 11/17/2019 11:10 PM GROMACS - 2020-beta3
3189 GROMACS Task New High implement heuristics for switching between different spread/gather kernel layouts Jonathan Vincent 11/16/2019 08:50 PM GROMACS - 2020-beta3
3203 GROMACS Bug Fix uploaded Normal Segmentation fault using gmx solvent Paul Bauer 11/16/2019 06:27 PM GROMACS - 2019.5
3206 GROMACS Bug New Normal 2 not-critical bugs in analyse tool 11/15/2019 03:53 PM GROMACS - 2019.5
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
3163 GROMACS Bug New High gpuupdate / task assignment stabilization Artem Zhmurov 11/14/2019 06:01 PM GROMACS - 2020-beta3
3180 GROMACS Task New Normal Remove extra D2H and H2D copies of coordinates when the COM motion is compensated. Artem Zhmurov 11/14/2019 05:48 PM
3164 GROMACS Bug In Progress High mdrun-mpi-test with separate PME ranks and PP-PME CPU comm crashes Alan Gray 11/14/2019 12:41 PM GROMACS - 2020-beta3
3202 GROMACS Bug New Low gmx solvate fails to overwrite topology file 11/13/2019 02:44 PM
2927 GROMACS Bug Feedback wanted Low CMake 3.14.1 fails to properly run gmxDetectCpu.make 11/12/2019 10:30 AM GROMACS - 2019.5
3160 GROMACS Feature In Progress High implement direct comm for different src/target memory spaces Alan Gray 11/11/2019 04:43 PM GROMACS - 2020-beta3
2985 GROMACS Feature New Normal Python package documentation 11/08/2019 08:55 PM GROMACS - 2020
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
3125 GROMACS Bug New Normal OpenCL on Volta and Turing borken 11/04/2019 11:37 AM GROMACS - 2020-beta3
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
3195 GROMACS Task New High assess nightly master failures 11/01/2019 09:21 PM GROMACS - 2020-beta3
3093 GROMACS Task In Progress High rework GPU direct halo-exchange related force reduction complexities 11/01/2019 08:58 PM GROMACS - 2020-beta3
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
2891 GROMACS Feature New High PME/PP GPU communications 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
3142 GROMACS Feature In Progress High centralize and clarify GPU force buffer clearing 11/01/2019 04:28 PM GROMACS - 2020-beta3
3029 GROMACS Feature In Progress High GPU force buffer ops + reduction 11/01/2019 04:28 PM GROMACS - 2020-beta3
2817 GROMACS Feature In Progress High GPU X/F buffer ops 11/01/2019 04:28 PM GROMACS - 2020-beta3
2737 GROMACS Bug Accepted Low AMD OpenCl failes release build in complex tests Szilárd Páll 11/01/2019 03:25 PM GROMACS - 2020-beta3
2958 GROMACS Bug New Normal Compiling master (to become 2020) using CUDA 9.0 11/01/2019 03:24 PM GROMACS - 2020-beta3
2979 GROMACS Task Accepted Normal Reconsider default 1 OpenMP thread per thread-MPI rank Berk Hess 11/01/2019 03:24 PM GROMACS - 2020-rc1
2990 GROMACS Bug New Normal ARM neon SIMD4 error 11/01/2019 03:24 PM GROMACS - 2020-beta3
3017 GROMACS Bug New Normal ddBalanceRegionHandler triggers need fixing 11/01/2019 03:23 PM GROMACS - 2020-beta3
3097 GROMACS Bug New Normal nbnxm grid issue with regressiontest complex/nbnxn_rzero with gpubufferops path 11/01/2019 03:22 PM GROMACS - 2020-beta3
3159 GROMACS Task In Progress High eliminate regression due to moving gmx_pme_send_coordinates() Alan Gray 11/01/2019 11:26 AM GROMACS - 2020-beta3
3106 GROMACS Task New Normal Implement multiple pulses with GPU communication Alan Gray 11/01/2019 11:05 AM GROMACS - future
3193 GROMACS Bug New Normal Ununsed parameter warnings in pme code Paul Bauer 11/01/2019 09:40 AM GROMACS - 2020-beta3
2967 GROMACS Feature New Normal GPU reallocateDeviceBuffer improvements 10/31/2019 03:35 PM GROMACS - 2020-beta3
3132 GROMACS Task New Normal gmxapi testing support tools 10/31/2019 03:35 PM
3183 GROMACS Task Accepted Normal enable bonded interactions on GPU 10/31/2019 11:49 AM GROMACS - 2020-beta3
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
2756 GROMACS Task In Progress Normal gmxapi integration testing 10/29/2019 05:38 PM GROMACS - 2020-beta3
2675 GROMACS Task In Progress Normal bonded CUDA offload task 10/29/2019 03:11 PM GROMACS - 2020
3182 GROMACS Bug New Normal pressure coupling buggy with GPU update 10/28/2019 11:34 PM
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
2893 GROMACS Task Resolved Normal Integrate gmxapi Python package Eric Irrgang 10/23/2019 09:16 AM GROMACS - 2020
3136 GROMACS Bug New Normal gmxapi.operation data flow topology unclear or incomplete Eric Irrgang 10/22/2019 03:09 PM GROMACS - 2020-beta3
3130 GROMACS Task New Normal Interim handling of gmxapi data references. Eric Irrgang 10/22/2019 03:09 PM GROMACS - 2020-beta3
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
3171 GROMACS Task New Normal schedule CPU H2D force contribution in separate stream 10/22/2019 12:19 AM GROMACS - 2020
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
3167 GROMACS Task New Normal GPU update path user documentation 10/21/2019 04:09 PM GROMACS - 2020-beta3
3162 GROMACS Feature New Normal Add virtual site support to GPU version of update-constraints. 10/21/2019 03:59 PM
2888 GROMACS Feature New High CUDA Update and Constraints module Artem Zhmurov 10/21/2019 03:59 PM GROMACS - 2020
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
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
2993 GROMACS Feature New Normal Scalar and structured type expression and definitions for API Eric Irrgang 10/17/2019 09:55 AM
2722 GROMACS Bug New Normal gmxapi may over-manage RPATH Mark Abraham 10/16/2019 10:28 AM GROMACS - 2020-beta3
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
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