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# Project Tracker Status Priority Subject Assignee Updated Target version
3096 GROMACS Task New Normal Multiple time-stepping: correct coupling algorithms, virial calculation and energy output Christian Blau 09/18/2019 02:18 PM GROMACS - 2021-infrastructure-stable
3294 GROMACS Bug New Normal multiple tests fail on fedora 31 Paul Bauer 02/28/2020 03:12 PM GROMACS - 2020.2
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
3440 GROMACS Bug New Normal Multi-nodes run exits with error with openmpi/4.0.0 03/23/2020 02:10 PM
2594 GROMACS Feature New Normal Multi-level GMX API Prashanth Kanduri 02/22/2019 03:48 PM GROMACS - future
2371 GROMACS Task New Normal mtop searching needs reconsideration 01/04/2018 11:54 AM GROMACS - future
1745 GROMACS Task New Normal Moving to C++11 after Gromacs-5.1 06/01/2016 03:01 PM
3004 GROMACS Task New Normal Move trajectory analysis logging to MDLogger 06/26/2019 09:59 AM
3143 GROMACS Task New Normal move the non-force accumulation/accounting tasks out of the GPU wait functions Szilárd Páll 12/27/2019 04:16 PM GROMACS - 2021
3005 GROMACS Task New Normal Move logging in gmx preprocess to MDLogger 06/26/2019 10:01 AM
2178 GROMACS Task New Normal Move checks for specific warnings to source repo 05/12/2017 03:57 PM
3229 GROMACS Task New Normal Move checkpointing to the beginning of the MD step 01/16/2020 04:31 PM GROMACS - 2021-infrastructure-stable
3255 GROMACS Task New Normal Move benchmarking options from mdrun to a dedicated tool 12/19/2019 01:21 PM
2999 GROMACS Task New Normal Move all logging in core library and tools to use MDLogger 09/06/2019 02:36 PM GROMACS - 2021-infrastructure-stable
2139 GROMACS Feature New Normal More precise/explicit documentation conventions 01/07/2018 11:54 PM
2984 GROMACS Feature New Normal More Extensive Selections Examples Dallas Warren 06/18/2019 11:50 PM
2423 GROMACS Task New Normal modernize constraints code Mark Abraham 09/19/2018 03:01 PM GROMACS - future
2616 GROMACS Task New Normal Model for MD state 09/14/2018 05:12 PM
2910 GROMACS Feature New Normal Mixed scaling for 1-4 interactions 04/10/2019 10:13 PM
3054 GROMACS Bug New Normal Missing dihedral define 08/02/2019 05:47 PM
3068 GROMACS Bug New Normal Misleading warning on rerun 08/26/2019 03:44 PM
3127 GROMACS Bug New Normal mdrun-mpi-test -ntmpi 2 runs out of memory with OpenCL on Nvidia 10/09/2019 05:33 PM
2473 GROMACS Bug New Normal mdrun sometimes stalls due to large coordinates with no constraints 04/04/2018 10:15 PM
2740 GROMACS Bug New Normal mdrun reports incorrect error with -bonded gpu without gpu Mark Abraham 11/07/2018 01:59 PM
2039 GROMACS Bug New Normal mdrun -pinstride defaults are too confusing 12/13/2017 04:14 AM
1170 GROMACS Task New Normal mdlib reorganization 11/17/2016 03:47 PM GROMACS - future
2376 GROMACS Task New Normal max_mpi_ranks has wrong name 02/10/2018 11:03 AM
2835 GROMACS Task New Normal Matrix class constraint to upper or lower triangle 02/07/2019 02:44 PM
677 GROMACS Task New Normal Make sure manual uses consistent style throughout 06/19/2014 11:49 AM
3357 GROMACS Task New Normal Make sure "colvars" interoperates stably and smoothly with gromacs 03/04/2020 11:25 AM
2475 GROMACS Task New Normal make OpenCL 1st class-citizen in the build system 12/20/2019 12:14 PM GROMACS - 2021
2839 GROMACS Task New Normal make module and file naming consistent 01/16/2020 05:11 PM GROMACS - 2021
3417 GROMACS Feature New Normal Make modular simulator feature-complete Pascal Merz 03/23/2020 03:57 AM GROMACS - 2021-infrastructure-stable
3135 GROMACS Feature New Normal Make GPU traits ino opaque types 10/14/2019 10:24 AM
2556 GROMACS Feature New Normal make default selections suitable for DNA and RNA Mark Abraham 06/20/2018 01:48 PM
1867 GROMACS Feature New Normal make coupling implementations reversible 12/02/2015 07:43 AM
2567 GROMACS Bug New Normal make check fails at test 23 SIMD errors 07/10/2018 09:35 AM
2975 GROMACS Feature New Normal LJ PME calculations on GPUs 06/12/2019 01:17 PM
3083 GROMACS Bug New Normal Listed forces tests failing on ICC19 with AVX2_256 nightly build 09/10/2019 11:56 AM
2930 GROMACS Feature New Normal Limited range for reference group detection in cylinder pulling 04/26/2019 05:17 PM
2248 GROMACS Feature New Normal Label all SIMD functions as pure/nodiscard 02/04/2019 04:49 AM
1214 GROMACS Task New Normal Keep track of important changes for Changelog Mark Abraham 06/26/2013 11:24 AM
1309 Support Platforms Task New Normal Jenkins verification improvements 06/01/2017 02:34 PM
2611 GROMACS Bug New Normal issues with gpu_utils-test with GMX_BUILD_UNITTESTS=OFF and on OSX 08/14/2018 07:03 PM
3360 GROMACS Task New Normal investigate the future of DD dynamic load balancing with GPU offload 01/29/2020 11:23 AM
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
1562 GROMACS Feature New Normal introducing a Monte Carlo framework (first application: MC barostat) Michael Shirts 07/11/2016 08:08 PM
2936 GROMACS Task New Normal introduce check that CPU-GPU transfers/assignments are made between compatible types 02/05/2020 03:57 PM GROMACS - 2021
3398 GROMACS Bug New Normal Intermittent failure of non-bonded kernels when run using nvprof 02/25/2020 12:14 PM
3016 GROMACS Task New Normal intermittent failure of essentialdynamics test 07/18/2019 05:23 PM
2132 GROMACS Feature New Normal Intermediate code for xvg handling 03/08/2017 05:12 PM GROMACS - future
3130 GROMACS Task New Normal Interim handling of gmxapi data references. Eric Irrgang 12/11/2019 11:26 AM GROMACS - 2021-infrastructure-stable
3209 GROMACS Bug New Normal Interactive molecular dynamics with VMD becomes stuttering after reconnecting 11/19/2019 11:36 AM
2707 GROMACS Bug New Normal Installed OpenCL files include clh file from gpu_utils directory 10/30/2018 04:02 AM
3418 GROMACS Task New Normal Infrastructure improvements for modular simulator Pascal Merz 03/10/2020 10:24 PM GROMACS - 2021-infrastructure-stable
3152 GROMACS Feature New Normal Infrastructure and patterns for expressing public interfaces 01/09/2020 05:19 PM GROMACS - 2021-infrastructure-stable
2393 GROMACS Bug New Normal incorrect error message with omitted command line flag before its argument 01/24/2018 11:24 PM
2795 GROMACS Task New Normal Incorporate regressiontests into core gromacs 12/02/2019 01:44 PM GROMACS - 2021-infrastructure-stable
2785 GROMACS Bug New Normal Inconsistent and erroneous behaviour of trjconv when writing a partial TNG 11/30/2018 02:36 PM
765 GROMACS Task New Normal Improving serialization of data structures prior to communication Mark Abraham 05/13/2014 10:04 AM GROMACS - future
3038 GROMACS Feature New Normal Improvements to MD plugin development environment Eric Irrgang 12/10/2019 01:58 PM GROMACS - 2021-infrastructure-stable
1335 GROMACS Feature New Normal Improved interaction of free energies with pull code to better support Hamiltonian replica exchange with umbrella sampling Michael Shirts 05/13/2014 10:38 AM GROMACS - future
1182 GROMACS Feature New Normal improve trajectory writing to support parallel I/O 05/13/2014 10:42 AM GROMACS - future
1587 GROMACS Task New Normal improve the configurability of regression tests 12/20/2019 12:02 PM GROMACS - 2021
2997 GROMACS Task New Normal improve performance of alchemical free energy calculations 12/27/2019 04:31 PM GROMACS - 2021
2863 GROMACS Task New Normal improve PBC handling 03/11/2019 04:28 PM
2353 GROMACS Task New Normal improve on relative tolerance for constructing tables 12/20/2019 12:12 PM GROMACS - 2021
1505 GROMACS Task New Normal improve handling of logging Mark Abraham 01/02/2019 06:06 PM
1515 GROMACS Task New Normal improve g_bar output Szilárd Páll 07/11/2016 08:10 PM
3114 GROMACS Feature New Normal Improve GPU update-constraints module Artem Zhmurov 02/10/2020 04:30 PM GROMACS - 2021
2773 GROMACS Task New Normal improve GPU error handling and make such handling uniform across modules 12/20/2019 01:09 PM GROMACS - 2021
3394 GROMACS Feature New Normal improve gmxapi error handling Eric Irrgang 02/24/2020 11:45 AM GROMACS - 2021-infrastructure-stable
838 GROMACS Task New Normal Improve generic error reporting routines 07/11/2016 08:29 PM
1665 GROMACS Feature New Normal improve free energy non-bonded kernel performance 08/26/2019 03:47 PM GROMACS - future
2697 GROMACS Task New Normal improve FFT library flavor/version reporting 12/27/2019 04:40 PM GROMACS - future
3363 GROMACS Feature New Normal Improve FEP testing Pascal Merz 03/01/2020 03:22 PM GROMACS - 2021-infrastructure-stable
3138 GROMACS Feature New Normal Improve ensemble support in Context specification. 10/15/2019 03:56 PM
3216 GROMACS Task New Normal improve CPU force reductions Szilárd Páll 12/04/2019 09:24 PM
2009 GROMACS Task New Normal improve command-line reporting of useful things 07/26/2016 12:54 PM
2175 GROMACS Task New Normal improve clang static analyzer docs further 01/04/2018 04:13 PM GROMACS - future
3431 GROMACS Feature New Normal Implement virtual sites for modular simulator Pascal Merz 03/11/2020 12:33 AM GROMACS - 2021-infrastructure-stable
3424 GROMACS Feature New Normal Implement stochastic dynamics / langevin integrator in modular simulator Pascal Merz 03/10/2020 11:48 PM GROMACS - 2021-infrastructure-stable
1900 GROMACS Feature New Normal Implement some new errors in grompp 06/22/2016 05:20 PM
3428 GROMACS Feature New Normal Implement SIMD version of modular simulator propagators Pascal Merz 03/11/2020 12:12 AM GROMACS - 2021-infrastructure-stable
3425 GROMACS Feature New Normal Implement rerun for the modular simulator Pascal Merz 03/10/2020 11:57 PM GROMACS - 2021-infrastructure-stable
3435 GROMACS Feature New Normal Implement pull for modular simulator Pascal Merz 03/11/2020 06:31 AM GROMACS - 2021-infrastructure-stable
1464 GROMACS Feature New Normal implement PP-PME re-balancing Szilárd Páll 10/16/2015 08:34 AM GROMACS - future
3430 GROMACS Feature New Normal Implement NMR restraints for modular simulator Pascal Merz 03/11/2020 12:28 AM GROMACS - 2021-infrastructure-stable
2126 GROMACS Feature New Normal implement native CUDA support in CMake 10/29/2019 09:03 PM
3003 GROMACS Task New Normal implement heuristic fallback to CPU when there is too little work for GPU offload 06/25/2019 04:10 PM
2469 GROMACS Task New Normal implement GPU timer reduction for reporting 03/27/2018 05:08 PM
3105 GROMACS Task New Normal implement GPU PME/PP comm cycle counting 12/27/2019 04:20 PM GROMACS - 2021
3104 GROMACS Task New Normal implement GPU DD cycle counting 12/27/2019 04:21 PM GROMACS - 2021
1162 GROMACS Feature New Normal Implement gb_saltconc Berk Hess 02/26/2013 05:33 PM GROMACS - future
2492 GROMACS Task New Normal implement force calculation via ForceProviders containing collections of IForceProvider Mark Abraham 09/19/2018 03:13 PM GROMACS - future
3432 GROMACS Feature New Normal Implement essential dynamics for modular simulator Pascal Merz 03/11/2020 12:38 AM GROMACS - 2021-infrastructure-stable
3421 GROMACS Task New Normal Implement client system for global reduction Pascal Merz 03/11/2020 03:31 PM GROMACS - 2021-infrastructure-stable
3436 GROMACS Feature New Normal Implement AWH for modular simulator Pascal Merz 03/11/2020 06:32 AM GROMACS - 2021-infrastructure-stable
2521 GROMACS Task New Normal Implement alternating PME/NB wait for OpenCL 10/15/2018 12:39 PM
3423 GROMACS Feature New Normal Implement additional temperature and pressure control algorithms for modular simulator Pascal Merz 03/10/2020 11:22 PM GROMACS - 2021-infrastructure-stable
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