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# Project Tracker Status Priority Subject Assignee Updated Target version
3226 GROMACS Bug In Progress High Regression tests segfault with GPU update and DD Artem Zhmurov 12/05/2019 03:31 PM GROMACS - 2020-rc1
3163 GROMACS Bug New High gpuupdate / task assignment stabilization Artem Zhmurov 12/02/2019 01:14 PM GROMACS - 2020-rc1
2935 Support Platforms Bug New High redmine issue updates about gerrit uploads stopped working 06/11/2019 01:42 PM Support Platforms - current
2637 GROMACS Bug New High gmx solvate tears apart molecules 09/11/2018 07:43 PM
2600 GROMACS Bug New High coul-lambdas turns off all coulombic interactions in system instead of the molecule specificed in the couple-moltype 08/07/2018 06:50 PM
2580 GROMACS Bug Feedback wanted High sc-coul option yields different free energy estimate on a ligand with zero partial charge 09/11/2018 08:10 AM
2573 GROMACS Bug New High Different mdp files describing the same change yield different free energy on the same trajectory 07/19/2018 06:52 PM
3230 GROMACS Bug New Normal mdrun-test -ntmpi 2 deadlock in calculateForces in density fitting Christian Blau 12/05/2019 03:27 PM GROMACS - 2020-rc1
3228 GROMACS Bug New Normal gmxapi.commandline_operation should gracefully handle input/output file arguments Eric Irrgang 12/04/2019 03:27 PM GROMACS - 2021-infrastructure-stable
3227 GROMACS Bug New Normal solvate does not check return status of gmx_file_rename 12/04/2019 01:43 PM
3225 GROMACS Bug New Normal gmx angle tool erroneously calculate torsion angles (dihedrals) near 180 degrees boundary 11/29/2019 07:59 PM GROMACS - 2019.5
3223 GROMACS Bug New Normal unit test failures give verify -1 12/02/2019 11:58 AM
3222 GROMACS Bug New Normal editconf change the name of carbon atoms 11/29/2019 05:51 PM
3219 GROMACS Bug New Normal MANPATH setting is fragile 11/29/2019 12:44 PM
3214 GROMACS Bug New Normal Out-of-bounds, overflow and incorrect outputs in gmx spatial 11/25/2019 04:11 PM
3213 GROMACS Bug New Normal Having a local residuetypes.dat for custom force field 11/21/2019 09:18 PM
3210 GROMACS Bug New Normal rerun does not reproduce dVcoul/dl 11/20/2019 04:52 PM
3209 GROMACS Bug New Normal Interactive molecular dynamics with VMD becomes stuttering after reconnecting 11/19/2019 11:36 AM
3206 GROMACS Bug New Normal 2 not-critical bugs in analyse tool 11/27/2019 12:27 AM GROMACS - 2019.5
3198 GROMACS Bug New Normal Fails to build on FreeBSD with Clang since f7940fa01e8b6ef0703236b53721cca2d81b40d3 Use gmock and gtest targets from googletest-release-1.8.0 11/06/2019 12:20 PM
3197 GROMACS Bug New Normal Rework usage of gitattributes and filter in source code formatting scripts 11/04/2019 12:50 PM GROMACS - 2021-infrastructure-stable
3196 GROMACS Bug New Normal ExponentialMovingAverage.DeterminesCorrectlyIfIncreasing failing 11/01/2019 11:28 PM
3178 GROMACS Bug Accepted Normal Fatal Error when launching mdrun on host with busy/unavailable GPU(s) Szilárd Páll 10/28/2019 10:38 PM GROMACS - 2019.5
3166 GROMACS Bug New Normal Compilation failing on Ubuntu 19.04 with Cuda 10.1 10/19/2019 09:13 PM
3165 GROMACS Bug New Normal task assignment silent abort 10/18/2019 07:46 PM
3161 GROMACS Bug New Normal mdrun-test hangs with -ntmpi2 10/17/2019 05:34 PM GROMACS - 2020
3150 GROMACS Bug New Normal gmxapi data type annotations are confusing and inadequate Eric Irrgang 10/22/2019 03:08 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
3136 GROMACS Bug New Normal gmxapi.operation data flow topology unclear or incomplete Eric Irrgang 12/02/2019 09:47 AM GROMACS - 2020-rc1
3127 GROMACS Bug New Normal mdrun-mpi-test -ntmpi 2 runs out of memory with OpenCL on Nvidia 10/09/2019 05:33 PM
3125 GROMACS Bug New Normal OpenCL on Volta and Turing borken 12/02/2019 01:13 PM GROMACS - 2020-rc1
3124 GROMACS Bug New Normal significant performance loss due to DLB auto-off when PP/PME load >1 11/18/2019 09:37 PM GROMACS - 2020
3116 GROMACS Bug New Normal regressiontests/freeenergy core dumps on ppc64le Paul Bauer 10/04/2019 10:52 PM
3101 GROMACS Bug Blocked, need info Normal detect compilation failed 09/24/2019 05:26 PM
3088 GROMACS Bug New Normal Reference to theory needed for cylindrical pull geometry 09/13/2019 11:26 AM
3086 GROMACS Bug New Normal gmxapi fails with MPI build of GROMACS 2020 09/25/2019 04:18 PM
3083 GROMACS Bug New Normal Listed forces tests failing on ICC19 with AVX2_256 nightly build 09/10/2019 11:56 AM
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
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
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
3058 GROMACS Bug Feedback wanted Normal Error when using a large PME grid on a GPU 09/04/2019 07:26 PM
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
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
3042 GROMACS Bug New Normal core dump error in grompp command 10/09/2019 07:30 PM
3028 GROMACS Bug Feedback wanted Normal install fail on Centos 6 07/15/2019 12:32 PM
3017 GROMACS Bug New Normal ddBalanceRegionHandler triggers need fixing 12/02/2019 01:13 PM GROMACS - 2020-rc1
3000 GROMACS Bug New Normal CMake "webpage" target does not fail when it should 06/25/2019 02:43 PM
2990 GROMACS Bug New Normal ARM neon SIMD4 error 12/02/2019 09:59 AM GROMACS - 2020-rc1
2987 GROMACS Bug New Normal assess the bonded GPU task assignment default 10/21/2019 04:15 PM GROMACS - 2020
2981 GROMACS Bug New Normal segfault in opencl build 06/18/2019 03:30 AM
2980 GROMACS Bug New Normal taskassignment fails with unit tests when GPUs and custom number of ranks is used 06/17/2019 05:28 PM
2978 GROMACS Bug New Normal Some suggestions about the gmx current tool 06/13/2019 12:41 PM
2974 GROMACS Bug New Normal position-restraints regressiontest fails on intel GPU with OpenCL 12/04/2019 06:18 PM GROMACS - 2019.5
2958 GROMACS Bug New Normal Compiling master (to become 2020) using CUDA 9.0 12/02/2019 01:12 PM GROMACS - 2020-rc1
2954 GROMACS Bug New Normal genion changes residue numbering 05/26/2019 12:08 AM
2949 GROMACS Bug New Normal cmake fails when building mdrun only 07/08/2019 10:04 AM
2948 GROMACS Bug New Normal SIMD support detected as none on AMD R5 2500U 05/21/2019 12:58 PM
2937 TNG trajectory library Bug New Normal tng_num_frames_get reports incorrect num frames 04/29/2019 11:30 AM
2925 GROMACS Bug New Normal BasicVector addition operator yields unexpected result when adding scalar Christian Blau 04/20/2019 05:39 PM GROMACS - 2020
2924 GROMACS Bug New Normal Failing version check when reading new tpr file with older gromacs version 04/12/2019 10:52 AM
2907 GROMACS Bug New Normal Gromacs autocompletion appears to be broken with ZSH 07/16/2019 04:46 AM
2902 GROMACS Bug New Normal 2019.1 equilibration issue? (Intel 2018u3) 04/30/2019 08:17 AM
2897 GROMACS Bug New Normal rotation/flex2 can still fail on cpu-only run on OpenCL build 04/04/2019 06:24 PM
2883 GROMACS Bug New Normal essentialdynamics fail with Intel MPI 03/08/2019 03:10 AM
2876 GROMACS Bug New Normal 2019.1 make check fails on AVX and AVX2 (Intel 2018u3) Erik Lindahl 03/08/2019 10:32 AM
2873 GROMACS Bug New Normal Simple way to get last frame from trajectory 02/28/2019 11:14 PM
2872 GROMACS Bug New Normal gmx solvate and genion topology update 02/27/2019 10:18 AM
2870 GROMACS Bug New Normal GPU detection error message missing from the output 03/05/2019 03:55 PM
2869 GROMACS Bug New Normal GPU detection error only issued as a note to the log 03/05/2019 04:09 PM
2862 GROMACS Bug In Progress Normal Division by zero in restrained dihedrals 04/01/2019 11:53 AM GROMACS - 2020
2854 GROMACS Bug New Normal OnlineHelpUnitTests segfaults on s390x with gcc-9.0.1 Paul Bauer 02/04/2019 11:17 AM
2853 GROMACS Bug New Normal EwaldUnitTests segfault on armv7hl with gcc-9.0.1 Paul Bauer 02/04/2019 05:34 PM
2848 GROMACS Bug New Normal gmx make_ndx ignores last residue in case only CA's are present in GRO file 01/30/2019 06:16 AM
2828 GROMACS Bug Feedback wanted Normal Installation issue on Power 9 system with SIMD support 01/18/2019 11:54 AM
2798 GROMACS Bug New Normal Default mpi rank number fails when there are 16 cores and 3 gpus Berk Hess 12/11/2018 10:11 PM GROMACS - 2020
2788 GROMACS Bug New Normal PME will not run on AMD GPU with NVidia GPU present 01/03/2019 02:24 PM
2785 GROMACS Bug New Normal Inconsistent and erroneous behaviour of trjconv when writing a partial TNG 11/30/2018 02:36 PM
2767 GROMACS Bug New Normal grompp warns about md + FEP even for fully coupled states 11/19/2018 11:41 AM GROMACS - 2020
2763 GROMACS Bug New Normal GMXAPI layout / grouping in development docs "modules" page 12/14/2018 12:49 PM GROMACS - future
2762 GROMACS Bug Blocked, need info Normal incorrect results with Ubuntu 18.04 / glibc 2.27 (?) and >20 threads 07/01/2019 11:26 PM
2754 GROMACS Bug New Normal Simulated Tempering seems to be broken Michael Shirts 02/05/2019 03:58 PM
2740 GROMACS Bug New Normal mdrun reports incorrect error with -bonded gpu without gpu Mark Abraham 11/07/2018 01:59 PM
2734 GROMACS Bug In Progress Normal regressiontests/kernel core dumps on ppc64le Paul Bauer 06/15/2019 04:12 PM GROMACS - future
2733 GROMACS Bug Blocked, need info Normal MdrunUtilityMpiUnitTests timesout on i686 and armv7hl with OpenMPI 2.1.5 Paul Bauer 11/08/2018 04:27 PM
2728 GROMACS Bug New Normal Fix NB kernel picking 11/02/2018 03:51 PM GROMACS - 2020
2722 GROMACS Bug New Normal gmxapi may over-manage RPATH Mark Abraham 12/04/2019 11:32 AM GROMACS - 2020-rc1
2707 GROMACS Bug New Normal Installed OpenCL files include clh file from gpu_utils directory 10/30/2018 04:02 AM
2702 GROMACS Bug Accepted Normal PME gather reduction race in OpenCL (and CUDA) 03/28/2019 03:14 PM
2693 GROMACS Bug New Normal Several memory leaks in mdrun 12/18/2018 04:22 AM GROMACS - future
2657 GROMACS Bug New Normal Biphasic tutorial 09/28/2018 10:02 AM
2649 GROMACS Bug New Normal Virial calculation necessary for correct energy calculation on GPU 12/17/2018 02:32 PM GROMACS - future
2645 GROMACS Bug New Normal Security 09/28/2018 01:16 PM
2628 GROMACS Bug Fix uploaded Normal GMXRC removes trailing colon from existing MANPATH 08/28/2018 03:13 PM
2624 GROMACS Bug New Normal GPU build system not robust enough 09/05/2018 02:00 AM
2611 GROMACS Bug New Normal issues with gpu_utils-test with GMX_BUILD_UNITTESTS=OFF and on OSX 08/14/2018 07:03 PM
2607 GROMACS Bug New Normal Grompp becomes extremely slow when many pull groups are present 08/11/2018 08:54 AM
2606 GROMACS Bug New Normal Free Energy Calculation -- Function type Fourier Dih. Not implemented in ip_pert 08/10/2018 01:48 AM
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