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# Project Tracker Status Priority Subject Assignee Updated Target version
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
2891 GROMACS Feature New High PME/PP GPU communications 10/17/2019 02:57 PM
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
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
2045 GROMACS Task New Normal API design and language bindings Peter Kasson 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
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
3130 GROMACS Task New Normal Interim handling of gmxapi data references. Eric Irrgang 10/15/2019 09:07 AM GROMACS - 2020-beta2
3131 GROMACS Task New Normal support ccache with clang-tidy Mark Abraham 10/15/2019 07:23 AM
2958 GROMACS Bug New Normal Compiling master (to become 2020) using CUDA 9.0 10/14/2019 09:15 PM GROMACS - 2020-beta2
3136 GROMACS Bug New Normal gmxapi.operation data flow topology unclear or incomplete Eric Irrgang 10/14/2019 08:16 PM GROMACS - 2020-beta2
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
2816 GROMACS Feature New High GPU offload / optimization for update&constraits, buffer ops and multi-gpu communication Alan Gray 10/14/2019 01:32 PM GROMACS - 2020
3135 GROMACS Feature New Normal Make GPU traits ino opaque types 10/14/2019 10:24 AM
3125 GROMACS Bug New Normal OpenCL on Volta and Turing borken 10/13/2019 11:46 PM GROMACS - 2020-beta2
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
3082 GROMACS Task New High move launch/synchronization points to clarify task dependencies 10/11/2019 05:53 PM GROMACS - 2020
2915 GROMACS Feature New High GPU direct communications 10/11/2019 05:53 PM
3093 GROMACS Task New High rework GPU direct halo-exchange related force reduction complexities 10/11/2019 05:53 PM GROMACS - 2020
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
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
3124 GROMACS Bug New Normal significant performance loss due to DLB auto-off when PP/PME load >1 10/09/2019 04:33 PM
3126 GROMACS Feature New Normal State propagator GPU data manager 10/09/2019 02:42 PM
2888 GROMACS Feature New Low CUDA Update and Constraints module Artem Zhmurov 10/08/2019 03:09 PM GROMACS - 2020
3114 GROMACS Task New Low Possible improvements to update-constraints Artem Zhmurov 10/07/2019 11:38 AM
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
3118 GROMACS Task New Normal clang-tidy segfaulting in CI 10/04/2019 11:34 AM GROMACS - 2020-beta2
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
2961 GROMACS Feature New Normal How should Python package find GROMACS resources under various circumstances? 10/02/2019 02:06 PM
2886 GROMACS Feature New Normal CUDA version of SETTLE Artem Zhmurov 10/02/2019 12:02 PM GROMACS - 2020
2887 GROMACS Feature New Normal CUDA version of Leap Frog algorithm Artem Zhmurov 10/02/2019 12:00 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
2974 GROMACS Bug New Normal position-restraints regressiontest fails on intel GPU 10/01/2019 11:12 AM GROMACS - 2019.5
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
3106 GROMACS Task New Normal Implement multiple pulses with GPU communication Alan Gray 09/25/2019 02:23 PM
2967 GROMACS Feature New Normal GPU reallocateDeviceBuffer improvements 09/24/2019 06:52 PM GROMACS - 2020-beta2
2934 GROMACS Feature New Normal GPU X Buffer ops 09/24/2019 06:07 PM GROMACS - 2020
3037 GROMACS Task New Normal add missing cylcle counters related to buffer ops/reduction launches 09/24/2019 03:27 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
2990 GROMACS Bug New Normal ARM neon SIMD4 error 09/24/2019 03:25 PM GROMACS - 2020-beta2
3017 GROMACS Bug New Normal ddBalanceRegionHandler triggers need fixing 09/24/2019 03:25 PM GROMACS - 2020-beta2
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
2723 GROMACS Task New Normal Update mdrun-performance.rst to clearly express the nature of task Joe Jordan 09/24/2019 03:21 PM GROMACS - 2020
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
3077 GROMACS Task New Normal PME/PP GPU Comms unique pointer deletion causes seg fault when CUDA calls exist in destructor 09/20/2019 01:04 PM
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
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
2792 GROMACS Task New Normal Improvement of PME gather and spread CUDA kernels 09/12/2019 12:23 PM
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
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
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
2905 GROMACS Task New Normal Add a Jenkins configuration with std library assert 08/24/2019 05:22 PM
2831 GROMACS Task New Normal Bump required version numbers of infrastructure for 2020 Mark Abraham 08/23/2019 03:24 PM GROMACS - 2020-infrastructure-update-post-beta1
3064 GROMACS Task New Normal add test for perturbed bonded forces 08/22/2019 06:34 PM GROMACS - 2020
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
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