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# Project Tracker Status Priority Subject Assignee Updated Target version
1770 GROMACS Bug New Normal segmentation fault with free energy changes and multiple GPU's 07/14/2015 03:24 AM
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
1246 GROMACS Task New Normal expanded ensemble .tpr cannot be rerun Michael Shirts 06/19/2015 01:56 PM
1635 GROMACS Feature New Normal Proper Unicode support 06/18/2015 08:34 PM
1641 GROMACS Feature New Normal Add toolchain file for Cray systems 06/06/2015 11:24 PM
1601 Support Platforms Feature New Normal use Git for Jenkins Config 05/24/2015 10:59 AM
1490 GROMACS Task New Normal Usage of forward declarations vs typedef vs #include Mark Abraham 01/21/2015 10:23 AM
1655 GROMACS Bug New Normal g_membed and box type 12/09/2014 01:33 PM
1634 GROMACS Feature New Normal Boxed Molecular Dynamics 11/04/2014 04:40 PM
1508 Support Platforms Task New Normal Update master Jenkins build configurations 06/28/2014 03:59 AM
1536 TNG trajectory library Bug New Normal TNG uses incorrect format for size_t on 32bit 06/28/2014 03:56 AM
731 GROMACS Feature New Normal pdb2gmx should warn about missing residues when bonds are too long 06/22/2014 10:55 AM
1102 GROMACS Feature New Normal Detect incompletely written itp files 06/19/2014 03:23 PM
1106 Benchmark suite Feature New Normal publish benchmark numbers 06/19/2014 12:08 PM
677 GROMACS Task New Normal Make sure manual uses consistent style throughout 06/19/2014 11:49 AM
1190 GROMACS Bug New Normal Use of FORCE in setting cached variables Mark Abraham 06/17/2014 06:09 AM
1422 GROMACS Feature New Normal CSH angle incorrect with GROMOS force field and virtual sites David van der Spoel 06/12/2014 12:01 AM
1489 GROMACS Feature New Normal Don't solely rely on filename extension 04/30/2014 05:23 AM
1214 GROMACS Task New Normal Keep track of important changes for Changelog Mark Abraham 06/26/2013 11:24 AM
1028 GROMACS Feature New Normal Tool to calculate fraction of native contacts during simulation 11/01/2012 10:27 PM
987 Support Platforms Feature New Normal Feature wishlist should be moved to Redmine 08/03/2012 12:22 PM
2792 GROMACS Task New High Improvement of PME gather and spread CUDA kernels 03/18/2020 03:57 PM
3370 GROMACS Task New High Further improvements to GPU Buffer Ops and Comms 03/04/2020 01:38 PM
2915 GROMACS Feature In Progress High GPU direct communications 02/14/2020 12:48 PM
3210 GROMACS Bug New High rerun does not reproduce dVcoul/dl 12/27/2019 10:45 AM
3262 GROMACS Task New High Trjconv - dimer protein-ligand 12/20/2019 09:26 PM
2519 GROMACS Task New High Improve/remove PME OpenCL kernel barriers 02/15/2019 06:34 PM
2637 GROMACS Bug New High gmx solvate tears apart molecules 09/11/2018 07:43 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
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
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
2071 GROMACS Task In Progress High Low accuracy default settings yield incorrect liquid densities Berk Hess 01/05/2018 03:32 PM
2099 Support Platforms Feature New High sharing accounts/credentials 12/06/2017 08:11 PM
2188 TNG trajectory library Feature Resolved High Masses missing from TNG specification Magnus Lundborg 06/13/2017 05:08 PM
2935 Support Platforms Bug New High redmine issue updates about gerrit uploads stopped working 06/11/2019 01:42 PM Support Platforms - current
3331 GROMACS Task New Low Run physical validation tests in Gitlab Paul Bauer 02/27/2020 11:09 PM GROMACS - future
1166 GROMACS Bug New Low g_order is incorrect for unsaturated carbons David van der Spoel 02/06/2020 02:32 PM GROMACS - future
2660 GROMACS Task New Low rework OpenCL nbnxn kernel constants Szilárd Páll 12/28/2019 10:53 AM GROMACS - future
2988 GROMACS Task In Progress Low clean up and refactor code to modern standards 12/27/2019 04:37 PM GROMACS - future
1165 GROMACS Feature Accepted Low Multi-SIMD binaries 12/20/2019 12:00 PM 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
3069 GROMACS Feature New Low Iterator over span and indices into this span (zip-style iterator) Christian Blau 08/29/2019 11:11 AM GROMACS - future
2341 GROMACS Task New Low assess the state of building and using GROMACS on Windows 07/29/2019 11:09 PM GROMACS - future
2468 GROMACS Bug New Low incorrect GPU timing reported with OpenCL and domain decomposition 12/17/2018 01:28 PM GROMACS - future
2632 GROMACS Task New Low make sure cmake defines proper hwloc versionc with cross-compilation enabled 12/03/2018 01:35 PM GROMACS - future
1879 GROMACS Task In Progress Low make the GROMACS OpenCL kernel work on Gallium 11/30/2018 05:46 PM GROMACS - future
2186 GROMACS Feature New Low Potential change for logical improvements: move control of constraints purely to the .mdp Michael Shirts 11/27/2018 11:27 AM GROMACS - future
2758 GROMACS Task New Low Modernize genconf 11/15/2018 07:38 AM GROMACS - future
1168 GROMACS Feature In Progress Low g_density does not do what users think it does, given PBC over z and constant pressure simulation Erik Lindahl 10/20/2018 12:49 AM GROMACS - future
1937 GROMACS Task New Low stop supporting changing CUDA host compiler Mark Abraham 10/15/2018 05:19 PM GROMACS - future
2483 GROMACS Bug New Low gmx dump writes mdp files that can not be parsed by grompp Paul Bauer 10/08/2018 10:50 AM GROMACS - future
2310 GROMACS Feature Accepted Low Let mdrun dump coordinates with non-finite energy 10/03/2018 09:47 PM GROMACS - future
2622 GROMACS Feature New Low Reduce severity of Berendsen warning 08/23/2018 11:16 PM GROMACS - future
2568 GROMACS Bug New Low gmx editconf -rotate does not rotate the box 07/10/2018 10:27 AM GROMACS - future
2547 GROMACS Feature New Low Add option of averaging and obtaining error bars for AWH PMFs Viveca Lindahl 06/06/2018 11:31 AM GROMACS - future
2491 GROMACS Feature New Low Allow constant bias AWH simulations Viveca Lindahl 06/05/2018 10:38 PM GROMACS - future
2211 GROMACS Bug New Low gmx writes normal output to stderr 03/05/2018 02:00 PM GROMACS - future
2360 GROMACS Bug New Low error at counter reset with PME-only rank 01/05/2018 12:43 PM GROMACS - future
1827 GROMACS Bug New Low cmake multi-configuration generator support partly broken 12/11/2017 05:20 PM GROMACS - future
2097 GROMACS Feature New Low Move output of dhdl file entirely to edr, rather than having a separate text dhdl file 01/05/2017 05:21 PM GROMACS - future
720 GROMACS Feature Accepted Low permit pdb2gmx to choose a kind of HIS based on proton position 11/17/2016 03:51 PM GROMACS - future
1715 GROMACS Feature New Low improve cycle counting GPU sharing and multi-sim 08/03/2016 12:32 PM GROMACS - future
1994 GROMACS Feature New Low explore using JIT for CUDA 07/11/2016 10:20 PM GROMACS - future
1839 GROMACS Bug Accepted Low pdb2gmx: Failure to rename non-standard hydrogen atom names after generating missing hydrogens in pdb2gmx 07/09/2016 07:27 PM GROMACS - future
1966 GROMACS Feature New Low Hydrogen mass repartiniong 05/25/2016 06:04 PM GROMACS - future
1476 GROMACS Bug New Low Odd behavior with verlet-buffer-drift 05/25/2016 01:45 AM GROMACS - future
1953 GROMACS Feature New Low use more regular polymorphism for GPU code 05/06/2016 10:06 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
1211 GROMACS Task New Low improve use of preprocessor macros in CUDA kernels Szilárd Páll 01/12/2015 06:42 PM GROMACS - future
1167 GROMACS Feature New Low trjconv -center would be more intuitive if it centered the center of mass, not the midpoint between minimum and maximum values David van der Spoel 06/23/2014 04:13 AM GROMACS - future
438 GROMACS Feature In Progress Low New tool: g_correl Alexey Shvetsov 06/20/2014 10:38 AM GROMACS - future
1518 GROMACS Feature New Low Enable automatic build checking for newer versions Mark Abraham 06/04/2014 04:13 PM GROMACS - future
1120 GROMACS Feature New Low Make build work with multi-cofiguration generators 06/03/2014 03:04 PM GROMACS - future
1142 GROMACS Feature New Low Synchronizing the differences between point estimation and histogram estimation for free energies Michael Shirts 02/20/2014 08:27 PM GROMACS - future
1104 GROMACS Feature New Low Implement dihedral restraints 02/06/2013 07:04 PM GROMACS - future
760 GROMACS Feature New Low Implement rigid body groups Berk Hess 12/30/2012 06:04 AM GROMACS - future
2522 GROMACS Task Resolved Normal OpenCL context duplication 03/11/2020 04:15 PM GROMACS - future
1852 GROMACS Task New Normal Remove group scheme 03/03/2020 09:03 PM GROMACS - future
3285 GROMACS Feature Resolved Normal Run simulations from the same tpr file with different random seeds 02/27/2020 11:22 PM GROMACS - future
2601 GROMACS Feature New Normal Free energy calculations, soft-core potential Vytautas Gapsys 02/10/2020 11:29 AM GROMACS - future
3368 GROMACS Bug New Normal Erroneous interplay between gmx rms command and atommass.dat: Can not find mass in database for atom MG in residue Vedat Durmaz 02/05/2020 04:51 PM GROMACS - future
3306 GROMACS Task New Normal Document gmx dos tool more clearly Christian Blau 01/20/2020 02:31 PM GROMACS - future
3172 GROMACS Feature New Normal QM/MM Interface with CP2K Dmitry Morozov 01/17/2020 12:18 PM GROMACS - future
1347 GROMACS Feature New Normal future of tables Berk Hess 01/09/2020 02:37 PM GROMACS - future
2070 GROMACS Feature In Progress Normal Physical validation testing Michael Shirts 01/03/2020 09:36 PM GROMACS - future
2771 GROMACS Task New Normal Size independent Hessian for normal mode analysis 12/28/2019 10:50 AM GROMACS - future
2697 GROMACS Task New Normal improve FFT library flavor/version reporting 12/27/2019 04:40 PM GROMACS - future
2889 GROMACS Task New Normal update grompp warnings for brevity, usefulness and actionability Mark Abraham 12/27/2019 04:38 PM GROMACS - future
2992 GROMACS Task New Normal Split hw_opt in const user options and dynamic settings 12/27/2019 04:31 PM GROMACS - future
2715 GROMACS Feature New Normal Avoid requesting the user to recompile gromacs for Intel OpenCL support 12/27/2019 04:06 PM GROMACS - future
3267 GROMACS Task New Normal Document tools 12/26/2019 03:20 PM GROMACS - future
2671 GROMACS Task New Normal replace constants like M_PI 12/20/2019 01:17 PM GROMACS - future
2581 GROMACS Feature Accepted Normal User interface for hybrid Monte Carlo 12/20/2019 12:24 PM GROMACS - future
2537 GROMACS Task New Normal Simplify PME solve reduction Aleksei Iupinov 12/20/2019 12:21 PM GROMACS - future
2524 GROMACS Task New Normal struct alignment/packing for OpenCL host & device code 12/20/2019 12:20 PM GROMACS - future
2518 GROMACS Task New Normal redesign task-assignment code for OpenCL 12/20/2019 12:19 PM GROMACS - future
2498 GROMACS Task New Normal OpenCL memory pinning/mapping 12/20/2019 12:18 PM GROMACS - future
1826 GROMACS Task New Normal investigate non-optimal results with CPU-GPU balancing on AMD Szilárd Páll 12/20/2019 12:04 PM GROMACS - future
1781 GROMACS Task Accepted Normal re-design benchmarking functionality Mark Abraham 12/20/2019 12:03 PM GROMACS - future
2822 GROMACS Task Accepted Normal Make nbnxn a module Berk Hess 12/18/2019 10:49 AM GROMACS - future
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