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# Project Tracker Status Priority Subject Assignee Updated Target version
3385 GROMACS Bug New Normal FindLibStdCpp.cmake - wrong logic for Clang host compiler + GCC NVCC compiler 02/18/2020 06:32 PM
3159 GROMACS Bug Fix uploaded High eliminate regression due to moving gmx_pme_send_coordinates() Alan Gray 02/14/2020 11:31 AM GROMACS - 2020.1
3246 GROMACS Bug Accepted Normal GPU code misses settle error check, simulation crashes with segfault without any further output Artem Zhmurov 12/20/2019 09:52 AM GROMACS - 2021-infrastructure-stable
3372 GROMACS Bug New Normal Re-enable RVec and float3 compatibility tests Artem Zhmurov 02/08/2020 10:08 AM GROMACS - 2021-refactoring
1843 GROMACS Bug In Progress Normal pbc=xy with 2 walls floating point exception with the verlet scheme Berk Hess 10/31/2016 11:35 AM
1880 GROMACS Bug Feedback wanted Normal PP-PME load balancing issue Berk Hess 10/03/2018 09:45 PM GROMACS - future
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
2440 GROMACS Bug Accepted Normal Multidir simulations can stop at different times when using mdrun -maxh Berk Hess 02/15/2020 04:56 PM GROMACS - 2019.6
2553 GROMACS Bug Accepted Normal Incorrect COM velocity correction with frozen atoms Berk Hess 12/20/2019 12:22 PM GROMACS - 2020.1
2798 GROMACS Bug Feedback wanted Normal Default mpi rank number fails when there are 16 cores and 3 gpus Berk Hess 01/28/2020 02:42 PM GROMACS - 2020.1
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
3334 GROMACS Bug New Normal Check for DD when increasing rlist is broken Berk Hess 01/23/2020 03:58 PM GROMACS - 2020.1
3336 GROMACS Bug Resolved Normal DD error can't be avoided with the suggested manual decomposition option Berk Hess 01/23/2020 05:50 PM GROMACS - 2020.1
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
3284 GROMACS Bug New Normal gmx msd cannot output two xvg files as suggested by command line option Christian Blau 01/08/2020 04:50 PM GROMACS - 2021-infrastructure-stable
1166 GROMACS Bug New Low g_order is incorrect for unsaturated carbons David van der Spoel 02/06/2020 02:32 PM GROMACS - future
1235 GROMACS Bug New Normal peptide dihedral angle definitions violate IUPAC David van der Spoel 06/19/2015 12:24 AM GROMACS - future
1354 GROMACS Bug New Normal Constant acceleration NEMD is broken. David van der Spoel 01/09/2019 04:42 PM
1481 GROMACS Bug New Low g_chi output file chi.log reports atomic definitions for phi and psi that do not correspond to the angles output in the .xvg files David van der Spoel 06/12/2014 01:37 PM
1667 GROMACS Bug New Normal gmx convert-tpr writes wrong number of mol in output tpr David van der Spoel 06/27/2016 08:29 PM
2052 GROMACS Bug New Low trjconv does not recognize periodic molecules David van der Spoel 01/12/2018 11:05 AM
2544 GROMACS Bug New Normal gmx rmsf does not fix periodicity in reference structure David van der Spoel 08/21/2018 10:36 AM GROMACS - future
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
3375 GROMACS Bug New Normal Orires consistency check too strict David van der Spoel 02/12/2020 02:53 PM GROMACS - 2019.6
3384 GROMACS Bug New Normal Inconsisten labels in distance restraints can crash gmx disre David van der Spoel 02/17/2020 11:08 PM GROMACS - 2019.6
3136 GROMACS Bug New Normal gmxapi.operation data flow topology unclear or incomplete Eric Irrgang 12/11/2019 11:25 AM GROMACS - 2021-infrastructure-stable
3141 GROMACS Bug New Normal gmxapi File placeholders missing from beta release Eric Irrgang 12/10/2019 02:02 PM GROMACS - 2021-infrastructure-stable
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
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
3376 GROMACS Bug New Normal gmxapi.commandline_operation is not helpful when an invalid executable is provided Eric Irrgang 02/12/2020 07:20 PM
1618 GROMACS Bug In Progress Normal g_protonate segfaults unconditionally Erik Lindahl 08/17/2015 02:10 PM
2876 GROMACS Bug New Normal 2019.1 make check fails on AVX and AVX2 (Intel 2018u3) Erik Lindahl 03/08/2019 10:32 AM
3075 GROMACS Bug New Normal Frozen atoms are moving Erik Lindahl 12/27/2019 10:51 AM
3101 GROMACS Bug Blocked, need info Normal detect compilation failed Erik Lindahl 12/27/2019 10:52 AM
3234 GROMACS Bug Accepted Normal Signal: Floating point exception Signal code: Floating point divide-by-zero Erik Lindahl 12/16/2019 03:40 PM
3249 GROMACS Bug In Progress Low cmake bad tests for avx512 on AMD Erik Lindahl 01/06/2020 04:41 PM
3265 GROMACS Bug Blocked, need info Low regressiontests/complex fails on ppc64le Erik Lindahl 01/09/2020 05:00 PM
1190 GROMACS Bug New Normal Use of FORCE in setting cached variables Mark Abraham 06/17/2014 06:09 AM
1448 GROMACS Bug New Normal multiple successive crashes during REMD can lead to .log files that do not represent the actual replica exchanges to match the .xtc files (complicating demultiplexing) Mark Abraham 06/23/2016 03:15 PM
2020 GROMACS Bug New Normal Possible issue with md-vv integrator Mark Abraham 03/11/2017 08:30 AM
2480 GROMACS Bug New Normal pdb2gmx does not protonate correctly for united-atom Gromos Mark Abraham 12/20/2019 12:17 PM GROMACS - 2021
2740 GROMACS Bug New Normal mdrun reports incorrect error with -bonded gpu without gpu Mark Abraham 11/07/2018 01:59 PM
2832 GROMACS Bug New Low PaddedVector move operations broken Mark Abraham 12/28/2019 10:40 AM GROMACS - 2021
1339 GROMACS Bug New Normal Center of mass drift with Nose-Hoover, MTTK and md-vv Michael Shirts 06/18/2015 08:53 PM GROMACS - future
1442 GROMACS Bug Feedback wanted Normal Not consistent solvation free energies differencies Michael Shirts 07/11/2016 08:13 PM
1648 GROMACS Bug Feedback wanted Normal Atoms with zero LJ parameters but partial charges appear to cause crashes in free energy calculations when perturbed in the presence of other charges Michael Shirts 06/25/2015 06:07 AM
2754 GROMACS Bug New Normal Simulated Tempering seems to be broken Michael Shirts 02/05/2019 03:58 PM
3304 GROMACS Bug New Normal Failure in Log Output for Expanded Ensemble Weights using Simulated Tempering in GROMACS 2019.5 Michael Shirts 01/16/2020 04:46 PM GROMACS - 2019.6
3373 GROMACS Bug Resolved Normal checkNumberOfBondedInteractions not exiting on failure Pascal Merz 02/13/2020 06:00 PM GROMACS - 2020.1
3377 GROMACS Bug Resolved High Parrinello-Rahman checkpoint restart fails using modular simulator Pascal Merz 02/14/2020 08:45 PM GROMACS - 2020.1
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