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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
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
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 Low Infrastructure and patterns for expressing public interfaces 10/17/2019 10:40 AM GROMACS - 2021-infrastructure-stable
3151 GROMACS Bug In Progress Normal integrator md-vv does not print at nstlog Pascal Merz 10/17/2019 02:23 AM GROMACS - 2020-beta2
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
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
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
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 10/14/2019 08:16 PM GROMACS - 2020-beta2
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 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
3131 GROMACS Task New Normal support ccache with clang-tidy Mark Abraham 10/15/2019 07:23 AM
3130 GROMACS Task New Normal Interim handling of gmxapi data references. Eric Irrgang 10/15/2019 09:07 AM GROMACS - 2020-beta2
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
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 10/13/2019 11:46 PM GROMACS - 2020-beta2
3124 GROMACS Bug New Normal significant performance loss due to DLB auto-off when PP/PME load >1 10/09/2019 04:33 PM
3123 GROMACS Task New Normal address sanitizer coverage of parallelization code-paths 10/05/2019 12:32 AM
3120 GROMACS Bug Resolved High Uninitialized energy and virial contributions with PME on GPU on PME-only rank 10/09/2019 11:15 AM GROMACS - 2019.5
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
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 Task New Low Possible improvements to update-constraints Artem Zhmurov 10/07/2019 11:38 AM
3113 GROMACS Bug New Low Use of read_tps_conf is depecrated Paul Bauer 10/01/2019 11:36 AM GROMACS - 2021-infrastructure-stable
3111 GROMACS Bug Fix uploaded Low sample_restraint testing should not download files Eric Irrgang 10/16/2019 06:00 PM GROMACS - 2020-beta2
3106 GROMACS Task New Normal Implement multiple pulses with GPU communication Alan Gray 09/25/2019 02:23 PM
3105 GROMACS Task New Normal implement GPU PME/PP comm cycle counting 09/24/2019 03:19 PM GROMACS - 2020
3104 GROMACS Task New Normal implement GPU DD cycle counting 09/24/2019 03:19 PM GROMACS - 2020
3101 GROMACS Bug Blocked, need info Normal detect compilation failed 09/24/2019 05:26 PM
3100 GROMACS Bug In Progress Normal crash with GPU comm DD 09/27/2019 01:28 PM GROMACS - 2020-beta2
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
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 New High rework GPU direct halo-exchange related force reduction complexities 10/11/2019 05:53 PM GROMACS - 2020
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
3086 GROMACS Bug New Normal gmxapi fails with MPI build of GROMACS 2020 09/25/2019 04:18 PM
3085 GROMACS Bug Fix uploaded High gromacs-toolchain.cmake file does not work on OS X 10/06/2019 04:59 PM GROMACS - 2020-beta2
3083 GROMACS Bug New Normal Listed forces tests failing on ICC19 with AVX2_256 nightly build 09/10/2019 11:56 AM
3082 GROMACS Task New High move launch/synchronization points to clarify task dependencies 10/11/2019 05:53 PM GROMACS - 2020
3078 GROMACS Task New Normal Allow MD modules to register energy output fields themselves 09/06/2019 11:36 AM
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
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
3074 GROMACS Bug Feedback wanted Normal box volume is affected by decoupled molecule when using couple-moltype mdp option Berk Hess 10/17/2019 10:55 AM
3073 GROMACS Bug New Normal Total potential energy goes crazy, but I don't know why this happens. 09/04/2019 07:25 PM
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
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
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
3064 GROMACS Task New Normal add test for perturbed bonded forces 08/22/2019 06:34 PM GROMACS - 2020
3062 GROMACS Task New Normal add twin cut-off mdrun test 08/19/2019 06:21 PM GROMACS - 2020
3061 GROMACS Task Resolved Normal support for Zen2 10/17/2019 03:32 PM GROMACS - 2020-beta2
3058 GROMACS Bug Feedback wanted Normal Error when using a large PME grid on a GPU 09/04/2019 07:26 PM
3057 GROMACS Task New Normal re-enable fusion on Power8/9 Szilárd Páll 08/12/2019 11:41 AM GROMACS - 2020
3055 GROMACS Bug Feedback wanted Normal Error in gmx xpm2ps 08/22/2019 03:27 PM
3054 GROMACS Bug New Normal Missing dihedral define 08/02/2019 05:47 PM
3052 GROMACS Feature New Normal GPU virial reduction/calculation 08/01/2019 05:26 PM
3050 GROMACS Bug New Low Fix tests on Solaris Vedran Miletic 07/29/2019 12:38 PM GROMACS - 2020
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
3048 GROMACS Bug New Normal Dihedral parameters for N-terminal in gromos53a6 force field in the aminoacids.n.tdb file with different values in versions 4.6.7 and gromacs 2019/2016/5.1.5 07/29/2019 10:41 AM
3047 GROMACS Task New Normal Set required versions for GROMACS 2021 08/24/2019 05:25 PM GROMACS - 2021-infrastructure-stable
3045 GROMACS Feature New Low Option to remove v-sites in trjconv? 07/19/2019 04:42 PM
3042 GROMACS Bug New Normal core dump error in grompp command 10/09/2019 07:30 PM
3041 GROMACS Task New Normal Remove workaround for gcc bug 58265 07/23/2019 12:27 PM
3040 GROMACS Task New Normal Refactor Restraint module 07/18/2019 03:59 PM
3038 GROMACS Feature New Normal Improvements to MD plugin development environment Eric Irrgang 07/17/2019 02:15 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
3035 GROMACS Task New Normal Provide central logger in wrapper binary Paul Bauer 09/06/2019 02:34 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
3032 GROMACS Feature New Normal Clean up dev-manual structure 07/11/2019 11:48 AM GROMACS - 2020
3031 GROMACS Task New Normal evaluate the impact of particle order on PME 08/21/2019 06:08 PM GROMACS - 2020
3030 GROMACS Feature New Normal RST style guidelines 07/09/2019 03:38 PM
3029 GROMACS Feature In Progress High GPU force buffer ops + reduction 10/11/2019 11:55 AM GROMACS - 2020-beta2
3028 GROMACS Bug Feedback wanted Normal install fail on Centos 6 07/15/2019 12:32 PM
3027 GROMACS Task In Progress Normal Move sample_restraint development from GitHub to Gerrit Eric Irrgang 09/24/2019 03:23 PM GROMACS - 2020-beta2
3026 GROMACS Task New Normal add flags for GPU force buffer op / reduction activation 08/01/2019 04:46 PM GROMACS - 2020
3024 GROMACS Bug New Normal Bad logic for Sphinx detection CMake output 07/05/2019 05:44 PM GROMACS - 2020
3022 GROMACS Feature New Normal modernized naming for new GPU developments 07/04/2019 10:48 AM GROMACS - 2020
3021 GROMACS Feature New Normal Completion of docs for GPU developments 07/04/2019 10:45 AM GROMACS - 2020
3020 GROMACS Feature New Low modernize DeviceBuffer and GPU memory management 08/13/2019 06:01 PM
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