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# Project Tracker Status Priority Subject Assignee Updated Target version
2340 GROMACS Bug Closed Normal avx512fma test code warning with icpc 12/11/2017 01:23 PM GROMACS - 2018
2339 GROMACS Feature Closed Low sum of two largest charge group is enormous and bigger than rlist 12/15/2017 11:40 AM GROMACS - 2018-beta3
2332 GROMACS Bug Closed Normal verlet + pme-user should give grompp and mdrun fatal error Mark Abraham 12/12/2017 11:50 AM GROMACS - 2016.5
2326 GROMACS Bug Closed Normal double precision avx(2)_128_fma and sse4.1 broken 12/14/2017 01:18 AM GROMACS - 2018-beta2
2325 GROMACS Bug Closed Normal avx512 double precision simd failure 12/14/2017 10:17 AM GROMACS - 2018
2323 GROMACS Bug Closed Normal avx512 implementation of operator << requires immediate with gcc 6.4 12/11/2017 11:54 AM
2273 GROMACS Bug Closed Normal CUDA CC 2.0 issue 11/28/2017 05:59 PM GROMACS - 2018
2269 GROMACS Feature Rejected Low support some latest-1 versions in Jenkins testing 01/07/2019 01:48 AM
2241 GROMACS Bug New Low refdata can segfault when reading 09/07/2017 11:57 AM
2225 GROMACS Bug Closed Low gmx trjcat -o pdb doesn't work 12/12/2017 10:37 PM
2223 GROMACS Bug Closed Normal Orientation restraints broken with OpenMP David van der Spoel 08/15/2017 04:55 PM GROMACS - 2016.4
2220 GROMACS Feature New Normal report relevant env var behaviour to console 07/31/2017 09:40 PM
2217 GROMACS Bug New Low GPU emulation and separate PME ranks doesn't work properly 12/12/2017 11:50 AM
2204 GROMACS Bug Closed Low mismanagement of npme variable Mark Abraham 12/21/2017 03:20 PM GROMACS - 2018-rc1
2199 GROMACS Bug Closed Normal continuations can report double the initial temperature Berk Hess 06/27/2017 07:22 PM GROMACS - 2016.4
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
2182 GROMACS Task New Low de-duplicate code in densorder and hydorder 05/16/2017 11:29 AM
2180 Support Platforms Feature Fix uploaded Low releng matrices would work better with a hint for execution 05/19/2017 01:02 AM
2178 GROMACS Task New Normal Move checks for specific warnings to source repo 05/12/2017 03:57 PM
2175 GROMACS Task New Normal improve clang static analyzer docs further 01/04/2018 04:13 PM GROMACS - future
2174 GROMACS Bug Closed Normal LJPME should not accept VDW modifiers it does not support Berk Hess 05/31/2017 08:39 PM GROMACS - 2016.4
2173 GROMACS Bug Closed Low checkpoint restart with missing restart file is too verbose Mark Abraham 12/11/2017 09:19 PM GROMACS - 2016.5
2172 GROMACS Bug Closed Normal EM run does give valid reason for not printing performance report Mark Abraham 12/17/2017 07:12 AM GROMACS - 2016.5
2169 GROMACS Task New Normal remove 'continuation' mdp option 12/29/2019 10:31 AM GROMACS - 2021
2164 GROMACS Bug Closed Normal SIMD sqrt in double-precision build does not work correctly 10/25/2017 04:57 PM GROMACS - 2018
2161 GROMACS Task Closed Normal update the way testing matrices are specified Mark Abraham 10/15/2018 05:16 PM GROMACS - 2019
2146 GROMACS Task Closed Normal salvage documentation from old webpage 12/28/2018 12:35 PM GROMACS - 2019
2135 GROMACS Task Closed Normal check non-Jenkins compilers work Mark Abraham 01/04/2018 04:20 PM GROMACS - 2018
2134 GROMACS Task Closed Normal assess whether Jenkins is testing multi-rank runs appropriately 01/04/2018 02:24 PM GROMACS - 2018
2133 GROMACS Task New Low gmx traj needs reform 03/07/2017 02:02 PM
2123 GROMACS Task Closed Normal Use RAII for file-static data Mark Abraham 04/24/2017 09:12 AM GROMACS - 2018
2122 GROMACS Task Closed Low Stop using where() Mark Abraham 04/13/2018 01:21 PM GROMACS - 2019
2115 GROMACS Task New Normal trjconv does too many things, and combinations of them work poorly 10/02/2018 09:04 AM
2112 GROMACS Bug Closed Normal Rerun tests with MSVC may expose existing bug 04/05/2018 11:04 AM
2105 GROMACS Bug Closed Normal multi-domain rerun broken Mark Abraham 02/06/2017 04:10 PM GROMACS - 2016.2
2101 GROMACS Feature New Low warninp could print the offending line, as well as its number 01/20/2017 03:06 PM
2098 GROMACS Bug Closed Low NVML linking fails Mark Abraham 03/15/2017 05:56 PM GROMACS - 2018
2093 GROMACS Bug Closed Normal possible unstable listedforces-test BondedTest.IfuncBondsPbcNo 12/12/2017 10:56 PM
2090 GROMACS Feature New Normal redirecting stdout or stderr for testing Mark Abraham 12/15/2016 03:15 AM
2080 GROMACS Feature New Normal add grompp warning for suitableness for domain decomposition 11/23/2016 03:03 PM
2072 GROMACS Feature Closed Low target hardware description is silent about the result Mark Abraham 10/03/2018 09:38 PM GROMACS - 2019
2066 Support Platforms Feature Closed Normal possible release workflow enhancements 05/31/2017 07:48 PM
2050 GROMACS Bug Closed Normal amber03 HIP charges are wrong Mark Abraham 09/07/2016 03:06 PM GROMACS - 5.1.4
2049 GROMACS Bug Closed Normal remove duplicate amino-acid definitions Mark Abraham 11/17/2016 03:35 PM GROMACS - 5.1.4
2039 GROMACS Bug New Normal mdrun -pinstride defaults are too confusing 12/13/2017 04:14 AM
2021 GROMACS Bug Rejected Normal mdrun -multidir should not have default 12/12/2017 03:27 PM
2016 GROMACS Bug Rejected Normal DD setup may sometimes use wrong periodic images 08/08/2016 03:09 PM
2012 GROMACS Task Closed Normal Bump required version numbers of infrastructure for 2018 Mark Abraham 11/01/2018 10:06 AM GROMACS - 2018
2009 GROMACS Task New Normal improve command-line reporting of useful things 07/26/2016 12:54 PM
2006 GROMACS Bug Closed Normal issues with not using 64-bit step numbers everywhere 07/30/2016 08:38 PM
2004 GROMACS Bug Closed Low parallelism selection code needs work 03/17/2018 12:32 AM
2003 GROMACS Task New Normal reconsider various simd flags 07/07/2016 11:23 PM
2002 GROMACS Feature Closed Normal extend cmake/gmxDetectTargetArchitecture.cmake for ARM and POWER 01/07/2019 01:52 AM
2000 GROMACS Bug Closed Low cmake 3.5.1 + ninja not quite happy with dev-guide build system Teemu Murtola 07/08/2016 03:21 PM GROMACS - 2016
1998 GROMACS Bug Closed Normal membed is apparently broken 07/11/2016 09:12 PM GROMACS - 2016
1997 GROMACS Bug Closed Low big-endian power7 testbits is broken 07/05/2016 01:46 AM GROMACS - 2016
1993 GROMACS Bug Closed Normal calc_verlet_buffer_size can't handle nstlist==1 Berk Hess 06/27/2016 07:28 PM GROMACS - 2016
1992 GROMACS Task Closed Low mdrun should not advise users of things that don't matter Berk Hess 06/22/2016 05:43 PM GROMACS - 2016
1989 GROMACS Bug Closed Low simple distance restraints should work with REMD and multiple ranks per simulation Mark Abraham 08/10/2016 12:31 PM GROMACS - 5.1.3
1985 GROMACS Bug Fix uploaded Low CUDA build system refactoring awaiting review 12/20/2019 12:07 PM GROMACS - 2021
1975 GROMACS Feature Closed Normal grompp should warn if .mdp define does nothing Kevin Boyd 06/02/2019 09:07 PM GROMACS - 2020
1973 GROMACS Task New Normal OpenCL implementation wish list 05/27/2016 03:42 PM
1963 GROMACS Task New Low collect examples of systems where users tried to do something that performed badly Mark Abraham 08/09/2016 07:30 AM
1953 GROMACS Feature New Low use more regular polymorphism for GPU code 05/06/2016 10:06 PM GROMACS - future
1947 GROMACS Task New Normal Consider fixing corner case in TinyXML2 Mark Abraham 04/19/2016 01:40 AM
1937 GROMACS Task New Low stop supporting changing CUDA host compiler Mark Abraham 10/15/2018 05:19 PM GROMACS - future
1936 GROMACS Task New Normal treat default-able mdp fields as strings 04/02/2016 10:32 PM GROMACS - future
1925 GROMACS Task In Progress Normal remove concept of unilateral global communication 12/29/2019 10:35 AM GROMACS - 2021
1913 GROMACS Bug Closed Normal tabulated bonded interaction files cannot be read Mark Abraham 06/08/2016 10:26 AM GROMACS - 5.1.3
1908 GROMACS Task Closed Normal remove external dependencies that are sometimes problematic Mark Abraham 06/27/2017 11:17 PM GROMACS - 2018
1900 GROMACS Feature New Normal Implement some new errors in grompp 06/22/2016 05:20 PM
1897 GROMACS Bug Rejected Normal Memory leak in mdrun 03/15/2016 03:09 PM
1893 GROMACS Bug Closed Normal grompp fails to warn about .mdp values with the wrong type Mark Abraham 02/02/2017 10:35 PM GROMACS - 5.1.2
1883 GROMACS Bug Closed Normal many velocity-verlet combinations do not produce exact restarts 05/08/2016 11:55 AM
1882 GROMACS Bug Closed Normal issue with DD missing impossible exclusions Mark Abraham 02/03/2016 01:52 PM GROMACS - 2016
1872 GROMACS Bug Closed Normal md-vv with NPT and more than one temperature-coupling group was broken Mark Abraham 01/12/2016 04:24 PM GROMACS - 5.0.8
1868 GROMACS Task Closed Normal implement mdrun -rerun better, simplifying do_md Mark Abraham 10/03/2018 09:40 PM GROMACS - 2019
1867 GROMACS Feature New Normal make coupling implementations reversible 12/02/2015 07:43 AM
1858 GROMACS Bug Closed Normal compute globals should not have logic about which integrator is in use 01/12/2016 04:23 PM GROMACS - 5.1.2
1855 GROMACS Task New Normal Convert preprocessor use so that symbols are always defined 06/28/2016 02:17 PM
1852 GROMACS Task New Normal Remove group scheme 03/03/2020 09:03 PM GROMACS - future
1823 GROMACS Bug Closed Low checks for mdrun rerun with energy groups and possible GPUs not working correctly Mark Abraham 11/23/2015 05:47 PM GROMACS - 5.1.1
1822 GROMACS Bug Closed Low mdrun writes broken energy group values to .edr file Erik Lindahl 01/03/2018 03:47 PM GROMACS - 2018
1815 Support Platforms Task In Progress Normal implement and execute plan for new releng machinery 10/15/2016 05:37 PM
1795 GROMACS Bug Closed Normal limit test binaries to only one MPI rank where necessary/appropriate Teemu Murtola 05/03/2016 07:37 PM GROMACS - 2016
1793 GROMACS Task New Normal cleanup of integration loop Mark Abraham 10/31/2018 10:49 PM GROMACS - future
1785 GROMACS Task New Low no pV term written to energy file when pressure coupling is anisotropic 07/26/2015 01:47 PM GROMACS - future
1777 GROMACS Bug Closed Low Teach mdrun about explicit -append 07/11/2016 05:09 PM GROMACS - 2016
1768 GROMACS Task New Normal decide future of command-line options vs env vars 11/03/2016 05:51 PM GROMACS - future
1767 GROMACS Bug Closed Normal Coulomb energy sometimes wrong in complex/nbnxn_vsite Berk Hess 10/14/2015 06:02 PM GROMACS - 4.6.8
1758 GROMACS Task New Normal Verlet scheme reorganization / modularization Mark Abraham 07/20/2015 06:33 PM GROMACS - future
1749 GROMACS Bug Closed Normal pairs_nb is unknown directive in grompp 06/16/2015 10:30 PM GROMACS - 5.0.6
1740 GROMACS Bug Closed Normal invalid use of gmx_simd_check_and_reset_overflow Mark Abraham 06/04/2015 02:00 PM GROMACS - 5.0.6
1730 GROMACS Bug New Normal gmx compare does not compare all fields of a .tpr 06/12/2015 09:33 PM GROMACS - future
1729 GROMACS Task New Normal Resolve whether and how to resolve "state" variables stored in .tpr 05/13/2015 10:48 AM GROMACS - future
1724 GROMACS Bug Closed Low membed docs missing 06/16/2015 11:41 PM GROMACS - 5.1
1720 GROMACS Feature Rejected Low Manage GROMACS JIT caching 08/03/2016 12:25 PM GROMACS - future
1706 GROMACS Bug Closed Low NVML message reports wrong version Szilárd Páll 06/16/2015 11:40 PM GROMACS - 5.1
1703 GROMACS Bug Closed Normal be less vocal about affinity where it is not relevant 06/16/2015 12:55 PM GROMACS - 5.1
1701 GROMACS Bug Closed Low arrayref doesn't always work on BlueGene/Q xlc Mark Abraham 06/16/2015 12:55 PM GROMACS - 5.1
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