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# Project Tracker Status Priority Subject Assignee Updated Target version
3274 GROMACS Bug New Normal Remove ARM NEON SIMD 12/28/2019 07:53 AM GROMACS - 2021-infrastructure-stable
3112 GROMACS Bug Closed Normal CG minimization with DD broken by recent refactoring Berk Hess 10/02/2019 11:38 AM GROMACS - 2020-beta2
3111 GROMACS Bug Closed Low sample_restraint testing should not download files Eric Irrgang 10/31/2019 03:35 PM GROMACS - 2020-beta2
3097 GROMACS Bug Closed Normal nbnxm grid issue with regressiontest complex/nbnxn_rzero with gpubufferops path 12/02/2019 01:12 PM GROMACS - 2020-beta3
3091 GROMACS Bug Closed Normal simulator comparison test failing in gpucomm matrix Mark Abraham 09/18/2019 01:41 PM GROMACS - 2020-beta1
3090 GROMACS Bug Closed Normal virtual site reference manual docs need care with subscripts Paul Bauer 09/17/2019 11:02 AM GROMACS - 2020-beta2
3084 GROMACS Bug Closed Normal gmx report-methods test unstable Paul Bauer 10/14/2019 01:31 PM GROMACS - 2020-beta2
2981 GROMACS Bug New Normal segfault in opencl build 06/18/2019 03:30 AM
2921 GROMACS Bug Closed Normal hwloc test makes invalid assumptions Mark Abraham 04/15/2019 08:16 AM GROMACS - 2019.2
2917 GROMACS Bug Closed Low do_steep segfaults with non-interacting system Mark Abraham 05/03/2019 11:18 AM GROMACS - 2019.3
2897 GROMACS Bug New Normal rotation/flex2 can still fail on cpu-only run on OpenCL build 04/04/2019 06:24 PM
2873 GROMACS Bug New Normal Simple way to get last frame from trajectory 02/28/2019 11:14 PM
2832 GROMACS Bug New Low PaddedVector move operations broken Mark Abraham 12/28/2019 10:40 AM GROMACS - 2021
2783 GROMACS Bug Closed Normal PDF reference manual suggestions Paul Bauer 12/10/2018 04:15 AM GROMACS - 2019-rc1
2782 GROMACS Bug Closed Normal dd flowchart image loses resolution in HTML sphinx output Paul Bauer 11/30/2018 02:39 PM GROMACS - 2019-rc1
2775 GROMACS Bug Closed Normal number of ranks reporting was wrong 12/10/2018 03:05 AM GROMACS - 2019
2767 GROMACS Bug Closed Normal grompp warns about md + FEP even for fully coupled states Berk Hess 12/20/2019 08:17 AM GROMACS - 2020-rc1
2728 GROMACS Bug Closed Normal Fix NB kernel picking 02/28/2020 09:13 AM GROMACS - 2020.1
2726 GROMACS Bug Closed Normal FP exception in cufft 7.0 12/13/2018 11:41 AM GROMACS - 2019
2722 GROMACS Bug Closed Normal gmxapi may over-manage RPATH Mark Abraham 12/20/2019 08:22 AM GROMACS - 2020-rc1
2704 GROMACS Bug Closed Normal investigate change to log file Mark Abraham 10/21/2018 11:07 AM GROMACS - 2019
2692 GROMACS Bug Closed Normal docs should not have unused files Paul Bauer 10/29/2018 11:01 AM GROMACS - 2019
2689 GROMACS Bug Rejected Normal gpu timer state not cleaned up 02/08/2019 06:51 AM GROMACS - 2019.1
2664 GROMACS Bug Closed Low gmxapi tests using gmx to make a .tpr needs to be quieter Paul Bauer 11/23/2018 02:17 PM GROMACS - 2019
2648 GROMACS Bug Closed Normal icc 18 post-submit fails to compile not_null tests 11/28/2018 03:39 PM GROMACS - 2019
2646 GROMACS Bug Closed Normal gmxapi uses major() and minor() which clashes with deprecated glibc macros Eric Irrgang 09/19/2018 03:03 PM GROMACS - 2019
2636 GROMACS Bug Closed Low DD code writes to terminals too much Mark Abraham 10/03/2018 11:33 PM GROMACS - 2019
2635 GROMACS Bug Closed Normal Failing to detect GPUs should not write to terminals Mark Abraham 12/21/2018 09:20 AM GROMACS - 2019
2624 GROMACS Bug New Normal GPU build system not robust enough 09/05/2018 02:00 AM
2578 GROMACS Bug Closed Normal with PME on GPU, EM setup does not propagate state->x pinning settings Mark Abraham 08/23/2018 10:47 AM GROMACS - 2018.3
2571 GROMACS Bug Closed Normal clang-tidy cmake needs improvement Roland Schulz 07/13/2018 07:20 AM GROMACS - 2019
2558 GROMACS Bug Rejected Normal gmx polystat mis-uses nmol Mark Abraham 06/21/2018 03:13 PM GROMACS - 2018.3
2508 GROMACS Bug Closed Low gmx enemat segment faults Mark Abraham 06/05/2018 04:26 PM GROMACS - 2018.2
2434 GROMACS Bug Closed Normal wrong values accumulated to dvdlambda in SHAKE with FE calcs Mark Abraham 03/06/2018 04:31 PM GROMACS - 2018.1
2405 GROMACS Bug Closed Normal improve gpu_utils-test Mark Abraham 03/02/2018 03:52 PM GROMACS - 2018.1
2394 GROMACS Bug Closed Low energy average printing segfaults when no data sets are recorded Mark Abraham 02/06/2018 04:34 PM GROMACS - 2018.1
2392 GROMACS Bug Closed Normal mdp field 'define' does not correctly handle inputs that used to work Mark Abraham 03/02/2018 03:52 PM GROMACS - 2018.1
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
2373 GROMACS Bug New Low gmx -nice can't work 01/04/2018 11:17 AM
2370 GROMACS Bug Closed Normal pdb2gmx does not report why chains of residues are teminated 02/28/2018 11:27 PM
2346 GROMACS Bug Closed Normal inconsistent behavior of mdrun -nt 1 with mdrun -nt 3 when both are undersubscribed Mark Abraham 12/19/2017 02:29 AM GROMACS - 2018-beta3
2345 GROMACS Bug Closed Normal Avoid duplicate over-subscription note+warning Mark Abraham 12/19/2017 02:37 AM GROMACS - 2018-beta3
2340 GROMACS Bug Closed Normal avx512fma test code warning with icpc 12/11/2017 01:23 PM GROMACS - 2018
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
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
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
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
2164 GROMACS Bug Closed Normal SIMD sqrt in double-precision build does not work correctly 10/25/2017 04:57 PM GROMACS - 2018
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
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
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
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
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
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
1913 GROMACS Bug Closed Normal tabulated bonded interaction files cannot be read Mark Abraham 06/08/2016 10:26 AM GROMACS - 5.1.3
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
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
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
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
1777 GROMACS Bug Closed Low Teach mdrun about explicit -append 07/11/2016 05:09 PM GROMACS - 2016
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
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
1724 GROMACS Bug Closed Low membed docs missing 06/16/2015 11:41 PM GROMACS - 5.1
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
1700 GROMACS Bug Closed Normal tarball man pages are too deep in the file hierarchy 04/09/2015 11:19 AM GROMACS - 5.1
1697 GROMACS Bug Closed Normal rare replica-exchange problem Michael Shirts 05/06/2015 04:52 PM GROMACS - 5.0.5
1695 GROMACS Bug Closed Normal Andersen thermostats wrong in 5.0 Mark Abraham 04/09/2015 10:57 AM GROMACS - 5.0.5
1683 GROMACS Bug Closed Normal mdrun-only build does not link correctly Mark Abraham 03/05/2015 10:25 AM GROMACS - 5.1
1681 GROMACS Bug Closed Normal use of incorrect initial value of variable Mark Abraham 04/09/2015 11:07 AM GROMACS - 5.1
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