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# Project Tracker Status Priority Subject Assignee Updated Target version
2710 GROMACS Feature New Normal Separate dvdl for each molecule (of couple-moltype) when running FEP 12/27/2019 04:41 PM GROMACS - 2021
2774 GROMACS Feature New Normal Refactor shell code into its own integrator David van der Spoel 12/27/2019 04:05 PM GROMACS - 2021
2944 GROMACS Feature New Normal Roadmap for thermostats / barostats in new propagation/integration scheme Michael Shirts 12/27/2019 04:00 PM GROMACS - 2021
2806 GROMACS Feature New Normal SIMD algorithms for ARM SVE // nobnonded cluster and otheres 12/27/2019 03:59 PM GROMACS - 2021
2224 GROMACS Feature New Normal Proposed feature: conditional stop Vedran Miletic 12/20/2019 12:11 PM GROMACS - 2021
868 GROMACS Feature In Progress Normal Implement parallelization support to analysis framework Kevin Boyd 12/20/2019 11:59 AM GROMACS - 2021
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
2832 GROMACS Bug New Low PaddedVector move operations broken Mark Abraham 12/28/2019 10:40 AM GROMACS - 2021
3244 GROMACS Bug In Progress Normal center of mass motion removal with position restraints can lead to artifacts Berk Hess 12/27/2019 10:40 AM GROMACS - 2021
2987 GROMACS Bug New Normal assess the bonded GPU task assignment default 12/20/2019 01:06 PM GROMACS - 2021
2480 GROMACS Bug New Normal pdb2gmx does not protonate correctly for united-atom Gromos Mark Abraham 12/20/2019 12:17 PM GROMACS - 2021
2390 GROMACS Bug Feedback wanted Normal GROMACS build system should check for valid nvcc flags before use 12/20/2019 12:13 PM GROMACS - 2021
2192 GROMACS Bug Accepted Low grompp should read floats (e.g charge) from data files to double, to avoid accumulating round-off error Berk Hess 12/20/2019 12:11 PM GROMACS - 2021
1985 GROMACS Bug Fix uploaded Low CUDA build system refactoring awaiting review 12/20/2019 12:07 PM GROMACS - 2021
2859 GROMACS Task Resolved Normal Change ArrayRef iterator type from pointer to std::iterator 06/26/2020 06:15 PM
3041 GROMACS Task Resolved Normal Remove workaround for gcc bug 58265 06/19/2020 04:45 PM
3154 GROMACS Task Resolved Low Update use of Python subprocess for >=3.5 04/09/2020 10:15 PM
3446 GROMACS Task New Normal apply maintainability updates across all GPU kernels Jonathan Vincent 03/19/2020 03:31 PM
2792 GROMACS Task New High Improvement of PME gather and spread CUDA kernels 03/18/2020 03:57 PM
3445 GROMACS Task New Normal create heuristic for c_skipNeutralAtoms Jonathan Vincent 03/17/2020 12:12 PM
3370 GROMACS Task New High Further improvements to GPU Buffer Ops and Comms 03/04/2020 01:38 PM
3357 GROMACS Task New Normal Make sure "colvars" interoperates stably and smoothly with gromacs 03/04/2020 11:25 AM
3279 GROMACS Task New Low Provide more advice for building client software 03/02/2020 11:54 AM
3252 GROMACS Task New Normal Remove support for 32 bit architectures 03/01/2020 02:05 PM
3365 GROMACS Task New Low consider making GPU bonded work independent from nonbonded 03/01/2020 01:11 PM
3366 GROMACS Task New Normal Enforce compability of MdModules 02/28/2020 11:20 AM
3047 GROMACS Task Feedback wanted Normal Set required versions for GROMACS 2021 02/20/2020 11:42 AM
3382 GROMACS Task Accepted Normal Split up t_inputrec 02/17/2020 05:28 PM
2045 GROMACS Task New Normal API design and language bindings Peter Kasson 01/29/2020 03:59 PM
3360 GROMACS Task New Normal investigate the future of DD dynamic load balancing with GPU offload 01/29/2020 11:23 AM
3287 GROMACS Task New Normal Deprecate make_ndx, use select instead 01/23/2020 01:16 PM
3353 GROMACS Task New Normal Document gmx densmap output 01/23/2020 12:52 PM
3300 GROMACS Task New Normal Abandon docs/OpenCLTODOList.txt? 01/15/2020 02:46 PM
2855 GROMACS Task New Normal Allow compiling GROMACS without C compiler 01/10/2020 12:06 PM
3289 GROMACS Task New Normal Distinguish identifying and non-identifying inputs to API operations. Eric Irrgang 01/10/2020 11:30 AM
3268 GROMACS Task New Normal add more Intel driver recommendations 12/26/2019 04:39 PM
1786 GROMACS Task New Normal Python style standards in developer docs Peter Kasson 12/26/2019 03:15 PM
3262 GROMACS Task New High Trjconv - dimer protein-ligand 12/20/2019 09:26 PM
3255 GROMACS Task New Normal Move benchmarking options from mdrun to a dedicated tool 12/19/2019 01:21 PM
3254 GROMACS Task New Normal Remove support for generation of virtual sites to replace aromatic rings in standard residues 12/19/2019 12:13 PM
3256 GROMACS Task New Normal Remove -nsteps option from mdrun 12/19/2019 12:12 PM
3216 GROMACS Task New Normal improve CPU force reductions Szilárd Páll 12/04/2019 09:24 PM
3212 GROMACS Task New Normal Update regression tests for new kernel flavours 11/21/2019 11:50 AM
3201 GROMACS Task In Progress Normal Convert mdp parameters to key value tree 11/06/2019 06:06 PM
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
3132 GROMACS Task New Normal gmxapi testing support tools 10/31/2019 03:35 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
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