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# Project Tracker Status Priority Subject Assignee Updated Target version
3180 GROMACS Task New Normal Remove extra D2H and H2D copies of coordinates when the COM motion is compensated. Artem Zhmurov 02/14/2020 12:45 PM GROMACS - 2021-infrastructure-stable
3179 GROMACS Feature New Normal Clarify access to parallel data outputs Eric Irrgang 10/26/2019 12:23 PM
3178 GROMACS Bug Accepted Normal Fatal Error when launching mdrun on host with busy/unavailable GPU(s) Szilárd Páll 01/09/2020 04:55 PM GROMACS - 2020.1
3177 GROMACS Feature New Normal Spack package management support 11/06/2019 06:37 PM
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
3172 GROMACS Feature New Normal QM/MM Interface with CP2K Dmitry Morozov 01/17/2020 12:18 PM GROMACS - future
3171 GROMACS Task New Normal schedule CPU H2D force contribution in separate stream 12/20/2019 08:33 AM GROMACS - 2021-infrastructure-stable
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
3162 GROMACS Task New Normal Add virtual site support to GPU version of update-constraints. Artem Zhmurov 01/23/2020 11:52 AM GROMACS - 2021-infrastructure-stable
3160 GROMACS Feature Fix uploaded High implement direct comm for different src/target memory spaces Alan Gray 02/14/2020 11:28 AM GROMACS - 2021-infrastructure-stable
3159 GROMACS Bug Fix uploaded High eliminate regression due to moving gmx_pme_send_coordinates() Alan Gray 02/14/2020 11:31 AM GROMACS - 2020.1
3155 GROMACS Task Accepted Normal Unify DD and CPU-GPU gather & scatter Artem Zhmurov 10/17/2019 03:50 PM GROMACS - 2021-infrastructure-stable
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 Normal Infrastructure and patterns for expressing public interfaces 01/09/2020 05:19 PM GROMACS - 2021-infrastructure-stable
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
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
3145 GROMACS Task New Normal gmxapi.mdrun needs improved (and public) interface for attaching an MD extension. Eric Irrgang 01/16/2020 04:31 PM GROMACS - 2021-refactoring
3143 GROMACS Task New Normal move the non-force accumulation/accounting tasks out of the GPU wait functions Szilárd Páll 12/27/2019 04:16 PM GROMACS - 2021
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
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 12/11/2019 11:25 AM GROMACS - 2021-infrastructure-stable
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
3133 GROMACS Task In Progress Normal Cookiecutter for sample_restraint Eric Irrgang 12/10/2019 01:59 PM GROMACS - 2021-infrastructure-stable
3132 GROMACS Task New Normal gmxapi testing support tools 10/31/2019 03:35 PM
3131 GROMACS Task New Normal support ccache with clang-tidy Mark Abraham 12/20/2019 08:20 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
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 01/27/2020 04:48 PM GROMACS - 2020.1
3124 GROMACS Bug New Normal significant performance loss due to DLB auto-off when PP/PME load >1 01/28/2020 02:44 PM GROMACS - 2021
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 12/27/2019 04:20 PM GROMACS - 2021
3117 GROMACS Feature New Normal Coulomb FEP PME on GPU Magnus Lundborg 02/17/2020 03:58 PM GROMACS - 2021-infrastructure-stable
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 Feature New Normal Improve GPU update-constraints module Artem Zhmurov 02/10/2020 04:30 PM GROMACS - 2021
3113 GROMACS Bug New Low Use of read_tps_conf is depecrated Paul Bauer 10/01/2019 11:36 AM GROMACS - 2021-infrastructure-stable
3105 GROMACS Task New Normal implement GPU PME/PP comm cycle counting 12/27/2019 04:20 PM GROMACS - 2021
3104 GROMACS Task New Normal implement GPU DD cycle counting 12/27/2019 04:21 PM GROMACS - 2021
3101 GROMACS Bug Blocked, need info Normal detect compilation failed Erik Lindahl 12/27/2019 10:52 AM
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 In Progress High rework GPU direct halo-exchange related force reduction complexities 02/14/2020 11:35 AM GROMACS - 2021-infrastructure-stable
3088 GROMACS Bug New Normal Reference to theory needed for cylindrical pull geometry 09/13/2019 11:26 AM
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