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# Project Tracker Status Priority Subject Assignee Updated Target version
631 GROMACS Task Rejected Low Check that CMake default compiler options are mutually consistent 05/01/2013 12:50 AM
632 GROMACS Feature Closed Normal Implementation of periodic improper dihedrals is incomplete Erik Lindahl 01/11/2013 12:36 PM GROMACS - 4.6
633 Support Platforms Task Closed Normal Expand range of versions available when reporting bugs Rossen Apostolov 05/31/2017 05:50 PM
636 GROMACS Task Closed Low check for updates to FindMPI.cmake Mark Abraham 01/17/2012 01:51 PM
647 Support Platforms Bug Closed Normal redmine repository hasn't picked up commits to release-4-5-patches for a few days 01/12/2011 03:45 PM
648 Support Platforms Task Closed Normal Use of commit hook scripts 05/31/2017 05:40 PM
664 GROMACS Task Closed Low Update code formatting to follow coding conventions 12/29/2012 12:54 PM
667 GROMACS Feature Rejected Low check_bonds_timestep() only reports the first suspicious bond Mark Abraham 07/11/2016 08:29 PM
674 GROMACS Bug Closed Normal Use of specbond.dat is not documented Justin Lemkul 05/23/2014 02:02 PM
675 GROMACS Feature Closed Low pdb2gmx should issue a warning when applying non-zwitterionic termini to single-residue molecules 12/29/2012 08:55 PM
677 GROMACS Task New Normal Make sure manual uses consistent style throughout 06/19/2014 11:49 AM
678 GROMACS Bug Closed Normal regularize status of g_kinetics 06/08/2011 04:45 PM
679 GROMACS Task Closed Normal g_select documentation should be included in the manual Teemu Murtola 06/05/2015 07:30 PM GROMACS - 5.1
683 GROMACS Feature Closed Low do_dssp could be improved Mark Abraham 06/17/2014 03:11 PM
684 GROMACS Bug Closed Low Nonsense sentence 05/23/2014 02:02 PM
690 GROMACS Bug Closed Low options program needs to be built by default Mark Abraham 12/29/2012 02:06 PM GROMACS - 4.5.6
695 GROMACS Bug Closed Low replica exchange can occur when energies are not current Mark Abraham 12/29/2012 03:59 PM GROMACS - 4.5.6
702 GROMACS Feature Rejected Normal Introducing gmx_cmdline_t Mark Abraham 04/19/2013 08:57 PM GROMACS - 5.0
723 GROMACS Bug Closed Normal Need 4.5.4 manual release Rossen Apostolov 05/23/2014 02:02 PM
729 GROMACS Bug Closed Normal With GMX_THREADS on, cmake blindly sets GMX_MPI=1 Sander Pronk 06/08/2011 01:52 PM GROMACS - git master
731 GROMACS Feature New Normal pdb2gmx should warn about missing residues when bonds are too long 06/22/2014 10:55 AM
735 GROMACS Task Closed Normal conversion of manual build system to CMake Mark Abraham 05/23/2014 02:02 PM
736 GROMACS Feature Closed Normal BlueGene kernel upgrade Mark Abraham 04/19/2013 03:53 PM
738 GROMACS Task Closed Normal Remove code duplication from various places Mark Abraham 09/21/2011 11:08 AM
752 GROMACS Bug Closed Normal With PD, non-master processes allocate state twice Berk Hess 05/17/2011 12:06 PM GROMACS - 4.5.5
753 GROMACS Feature Closed Normal Use of GB in parallel and/or with all-vs-all kernels needs a mention in the manual Mark Abraham 07/11/2016 08:45 PM
755 GROMACS Bug Closed Normal pdb2gmx -debug 1 writes *_new.hdb and new*.tdb files 01/09/2014 01:58 PM
764 GROMACS Bug Closed Normal md = steep calculates and reports pressure and virial Berk Hess 06/22/2011 11:12 AM GROMACS - 4.5.5
765 GROMACS Task New Normal Improving serialization of data structures prior to communication Mark Abraham 05/13/2014 10:04 AM GROMACS - future
775 GROMACS Bug Closed Low Possible comment wrong in do_update_bd() Berk Hess 04/26/2012 09:37 PM GROMACS - 4.5.6
776 GROMACS Bug Closed Low Typo in description of BD parameters Berk Hess 05/23/2014 02:02 PM
781 GROMACS Bug Closed Low Reading .g96 trajectories is broken Sander Pronk 09/06/2012 07:06 PM GROMACS - 4.5.6
807 GROMACS Bug Closed Normal Use of [cmap] Erik Lindahl 05/23/2014 02:02 PM
812 GROMACS Bug Closed Normal g_sham needs more documentation David van der Spoel 07/15/2014 06:43 AM GROMACS - 5.0
813 GROMACS Bug Closed Normal pairs_nb needs documentation 05/23/2014 02:02 PM GROMACS - 5.0
816 GROMACS Bug Closed Low clarification of documentation of suface-tension coupling Rossen Apostolov 06/20/2014 08:29 AM GROMACS - 5.0
820 GROMACS Bug Closed Normal dihedral restraints need more documentation Erik Lindahl 06/20/2014 10:39 AM GROMACS - 5.0
833 GROMACS Bug Closed Normal NUMA should probably not be used under Cygwin Mark Abraham 04/16/2012 01:48 PM GROMACS - 4.5.6
834 GROMACS Bug Closed Normal g_bond and PBC Mark Abraham 06/13/2014 02:34 PM
843 GROMACS Feature New Low g_helixorient could benefit from more documentation Erik Lindahl 05/23/2014 02:02 PM
853 GROMACS Task Closed Normal Fix FAHCORE because it can no longer use -DMPI in CMakeLists. Michael Shirts 12/28/2012 08:49 PM GROMACS - 4.6
862 GROMACS Bug Closed Normal g_hbond -r2 needs more documentation David van der Spoel 05/23/2014 02:02 PM
884 GROMACS Bug Closed High Don't allow mixed-precision appending Berk Hess 04/16/2012 03:35 PM GROMACS - 4.6
886 GROMACS Bug Closed Normal pdb2gmx -cmap needs some mention in manual section 5.6 Rossen Apostolov 06/18/2014 02:11 PM GROMACS - 4.6.x
954 GROMACS Bug Closed Low calc_fluctuation_props output David van der Spoel 10/21/2012 12:40 PM GROMACS - 4.5.6
974 GROMACS Task Closed Normal Document use of environment variables 05/23/2014 02:02 PM GROMACS - 4.6
1000 GROMACS Bug Closed Normal Possible bug with v-rescale thermostat and md-vv Michael Shirts 12/16/2013 05:38 PM GROMACS - 4.5.7
1001 GROMACS Bug Closed Normal REMD statistics not collected properly any more Michael Shirts 12/28/2012 08:34 PM GROMACS - 4.6
1018 GROMACS Bug Closed Normal cmake and gpu acceleration Szilárd Páll 01/01/2013 12:35 PM GROMACS - 4.6
1019 GROMACS Bug Closed Normal Timing stats broken Berk Hess 01/14/2013 08:56 AM GROMACS - 4.6
1024 GROMACS Bug Closed Normal REMD and Verlet lists Berk Hess 01/14/2013 08:54 AM GROMACS - 4.6
1039 GROMACS Task Rejected Low investigate whether clang 3.0 really is buggy for the 4.6 group kernels Mark Abraham 11/29/2013 12:26 AM GROMACS - 4.6.x
1047 GROMACS Feature Closed Normal CMake configuration summary Mark Abraham 07/11/2016 08:42 PM
1049 GROMACS Bug Closed High pick_nbnxn_kernel needs reworking Berk Hess 01/18/2013 11:00 AM GROMACS - 4.6
1053 GROMACS Feature In Progress Normal L-BFGS doesn't use constraints or call do_em_step Berk Hess 01/18/2013 11:00 AM GROMACS - future
1056 GROMACS Task Accepted Normal status of fft5d_threads and fftw3_threads functionality Mark Abraham 07/11/2016 08:21 PM
1057 GROMACS Bug Closed Normal Remove acml vestiges Mark Abraham 02/15/2014 07:10 PM GROMACS - 5.0
1058 GROMACS Task Closed High gcc 4.4.something up to at least 4.6.0 can't compile AVX256 kernels Erik Lindahl 12/29/2012 12:24 AM GROMACS - 4.6
1063 GROMACS Task Closed Normal update documentation to correct "single" precision Mark Abraham 06/29/2014 05:56 PM GROMACS - 5.0
1066 GROMACS Bug Rejected Normal FMA and icc Mark Abraham 01/10/2013 02:52 AM GROMACS - 4.6
1075 GROMACS Bug Closed Normal mdrun doesn't build on non-x86 Mark Abraham 12/28/2012 08:48 PM GROMACS - 4.6
1094 GROMACS Bug Closed Normal remove g_dih Mark Abraham 01/07/2013 09:55 PM GROMACS - 4.6
1105 Benchmark suite Feature New Normal produce a benchmark suite 09/13/2016 10:31 PM
1106 Benchmark suite Feature New Normal publish benchmark numbers 06/19/2014 12:08 PM
1107 GROMACS Task Closed Normal update online manual when releasing Mark Abraham 07/11/2016 09:10 PM GROMACS - 5.1.3
1108 GROMACS Task Closed Normal for releases, regenerate shell completion files in scripts directory Mark Abraham 01/18/2013 03:26 PM GROMACS - 4.6
1111 GROMACS Feature Closed Normal use of rsqrt() Mark Abraham 11/17/2016 03:46 PM GROMACS - 5.1
1117 GROMACS Bug Closed Low ensemble-averaged distance restraints is probably broken 12/11/2017 12:19 PM GROMACS - future
1119 GROMACS Bug Closed Normal g_tune_pme needs work for GPUs and/or OpenMP Mark Abraham 07/11/2016 07:59 PM
1123 GROMACS Feature Rejected Normal binary incompatibility 01/07/2019 02:05 AM
1124 GROMACS Bug Rejected Normal g_tool -hidden is broken - prints some binary rubbish Mark Abraham 02/08/2013 01:08 PM GROMACS - 4.5.7
1135 GROMACS Bug Closed Normal various detection and -multi don't work well enough together Mark Abraham 07/05/2016 12:40 AM GROMACS - 2016
1149 GROMACS Bug Closed Normal changes to dihedral restraints need corresponding changes to the manual Rossen Apostolov 06/20/2014 10:39 AM
1159 GROMACS Bug Closed Normal Shell completions are partly broken Teemu Murtola 02/08/2014 06:52 AM GROMACS - 5.0
1164 GROMACS Bug Closed Normal rlistlong seems not to work correctly for grompp warning Berk Hess 12/16/2013 05:39 PM GROMACS - 4.6.3
1177 GROMACS Task Closed Normal Moving manual repo into source repo Mark Abraham 01/01/2014 06:51 AM GROMACS - 5.0
1182 GROMACS Feature New Normal improve trajectory writing to support parallel I/O 05/13/2014 10:42 AM GROMACS - future
1186 GROMACS Bug Closed Normal install guide should mention how to configure blas and lapack Mark Abraham 05/31/2013 10:44 AM GROMACS - 4.6.2
1189 GROMACS Bug Closed Normal g_mindist and PBC Rossen Apostolov 06/20/2014 04:27 PM GROMACS - 4.6.6
1190 GROMACS Bug New Normal Use of FORCE in setting cached variables Mark Abraham 06/17/2014 06:09 AM
1193 GROMACS Feature Rejected Normal planning for new trajectory file reading component Mark Abraham 06/23/2016 04:05 PM
1204 GROMACS Feature Closed Normal multi simulations should report that they are multi simulations Erik Lindahl 04/27/2015 09:37 AM GROMACS - 5.0
1208 GROMACS Bug Closed Low genion should treat a combination of -nn (or -np) with -conc better 07/05/2013 06:35 PM GROMACS - 4.6.3
1209 GROMACS Feature Closed Normal Reduce tools verbosity Teemu Murtola 01/10/2014 11:37 PM GROMACS - 5.0
1223 GROMACS Bug Closed Normal assert in 4.6 Mark Abraham 07/23/2016 03:32 PM
1226 GROMACS Bug Closed Low make install installs .cvsignore files Mark Abraham 02/10/2014 09:40 PM GROMACS - 4.5.8
1228 GROMACS Bug Closed Normal various install guide (etc.) improvements noted on gmx-users Mark Abraham 10/01/2014 06:55 PM
1231 GROMACS Feature Closed Low single-point energies Erik Lindahl 07/15/2014 06:44 AM GROMACS - 5.0
1235 GROMACS Bug New Normal peptide dihedral angle definitions violate IUPAC David van der Spoel 06/19/2015 12:24 AM GROMACS - future
1236 GROMACS Feature Closed Low deprecate genion non-random insertion of ions Mark Abraham 12/16/2013 05:40 PM GROMACS - 4.6.3
1241 GROMACS Bug Closed Normal gmx_system_xdr.[ch] files cite Sun's license, but COPYING does not Mark Abraham 12/16/2013 05:41 PM GROMACS - 5.0
1242 GROMACS Feature Closed Normal Documentation reorganization Mark Abraham 01/07/2019 02:02 AM
1246 GROMACS Task New Normal expanded ensemble .tpr cannot be rerun Michael Shirts 06/19/2015 01:56 PM
1247 GROMACS Feature New Normal fix hardcoded references to atom names in analysis tools Mark Abraham 06/12/2014 01:20 AM GROMACS - future
1248 GROMACS Bug Closed Low nvcc host compiler sanity checks break with cmake >=2.8.10 Szilárd Páll 05/08/2016 12:50 PM GROMACS - 2016
1259 GROMACS Bug Closed Normal gcc-4.6.1 is buggy for AVX_256 Mark Abraham 05/13/2014 09:03 PM GROMACS - 4.6.x
1260 Support Platforms Feature Closed Normal create 4.6.x target 06/10/2014 02:02 PM
1269 GROMACS Feature Closed Normal create CMake variable for x86 Mark Abraham 10/31/2013 12:15 PM GROMACS - 4.6.4
1271 GROMACS Bug Closed Normal GMXRC install is broken in master Teemu Murtola 01/24/2014 07:16 PM GROMACS - 5.0
1287 GROMACS Feature Closed Normal bump cmake requirement for 5.0 Mark Abraham 12/03/2013 04:17 PM GROMACS - 5.0
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