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# Project Tracker Status Priority Subject Assignee Updated Target version
3286 GROMACS Feature New Low Optionally skip initial coordinates from being written to output coordinates 01/08/2020 05:47 PM GROMACS - 2021
3280 GROMACS Bug Blocked, need info Low webpage target does not build with doxygen 1.8.16 01/07/2020 07:24 AM GROMACS - 2020.1
3202 GROMACS Bug New Low gmx solvate fails to overwrite topology file 11/13/2019 02:44 PM
3170 GROMACS Task New Low investigate GPU f buffer ops use cases 12/27/2019 04:13 PM GROMACS - 2021
3154 GROMACS Task New Low Update use of Python subprocess for >=3.5 10/17/2019 01:46 PM
3153 GROMACS Task New Low Let CMake process module directories earlier to support more modern CMake idioms. 10/17/2019 10:40 AM GROMACS - 2021-infrastructure-stable
3045 GROMACS Feature New Low Option to remove v-sites in trjconv? 07/19/2019 04:42 PM
3020 GROMACS Feature New Low modernize DeviceBuffer and GPU memory management 08/13/2019 06:01 PM
2988 GROMACS Task In Progress Low clean up and refactor code to modern standards 12/27/2019 04:37 PM GROMACS - future
2898 GROMACS Task New Low Naming common variables 03/26/2019 11:46 PM
2852 GROMACS Bug New Low the in-tree regressiontest download can get out of sync with code 01/30/2019 03:58 PM
2846 GROMACS Feature New Low Set rpath in FindLibStdCpp.cmake 02/02/2019 08:09 AM
2796 GROMACS Task New Low clarify what mdrun -cpt means 01/03/2019 02:09 PM
2761 GROMACS Feature New Low lincs-order 4 is too conservative for some force fields 11/16/2018 09:55 AM
2758 GROMACS Task New Low Modernize genconf 11/15/2018 07:38 AM GROMACS - future
2695 GROMACS Task New Low bonded GPU module timing 12/27/2019 04:40 PM GROMACS - 2021
2670 GROMACS Task New Low remove old/backward compatibility OpenCL support from releng 10/04/2018 06:06 PM
2643 GROMACS Feature New Low mdp options and/or docs for anisotropic aspects of implementations 09/12/2018 02:23 PM
2632 GROMACS Task New Low make sure cmake defines proper hwloc versionc with cross-compilation enabled 12/03/2018 01:35 PM GROMACS - future
2622 GROMACS Feature New Low Reduce severity of Berendsen warning 08/23/2018 11:16 PM GROMACS - future
2602 GROMACS Bug New Low build information gets outdated if build tree is reused 08/13/2018 09:04 PM
2568 GROMACS Bug New Low gmx editconf -rotate does not rotate the box 07/10/2018 10:27 AM GROMACS - future
2555 GROMACS Bug New Low building GROMACS 2018.2 07/03/2018 11:41 PM
2531 GROMACS Task New Low Consider optimizing tabulated data access on GPU 07/30/2018 12:31 PM
2496 GROMACS Task New Low find system xdr properly 05/02/2018 02:19 PM
2481 GROMACS Task New Low Update gmx report-methods to write more method information 12/02/2019 01:22 PM GROMACS - 2021-infrastructure-stable
2478 GROMACS Task New Low avoid use of getenv in static initialization 04/13/2018 11:57 AM
2468 GROMACS Bug New Low incorrect GPU timing reported with OpenCL and domain decomposition 12/17/2018 01:28 PM GROMACS - future
2463 GROMACS Task New Low PME GPU decomposition 03/26/2018 10:42 AM
2380 GROMACS Bug New Low cycle counter issues with separate PME rank + GPUs 01/16/2018 10:21 PM
2373 GROMACS Bug New Low gmx -nice can't work 01/04/2018 11:17 AM
2360 GROMACS Bug New Low error at counter reset with PME-only rank 01/05/2018 12:43 PM 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
2310 GROMACS Feature Accepted Low Let mdrun dump coordinates with non-finite energy 10/03/2018 09:47 PM GROMACS - future
2288 GROMACS Feature Accepted Low gmx msd doesn't optimally handle missing input trajectory frames 11/10/2017 11:03 AM
2252 GROMACS Bug New Low Memory allocation failures with large page sizes during PME tuning 12/14/2017 04:27 AM
2241 GROMACS Bug New Low refdata can segfault when reading 09/07/2017 11:57 AM
2240 GROMACS Task Accepted Low GPU emulation mode support for PME missing 09/16/2017 10:02 PM
2217 GROMACS Bug New Low GPU emulation and separate PME ranks doesn't work properly 12/12/2017 11:50 AM
2211 GROMACS Bug New Low gmx writes normal output to stderr 03/05/2018 02:00 PM GROMACS - future
2194 GROMACS Feature Accepted Low xvg output requested as an output option in place of xpm files 05/31/2017 04:26 PM
2182 GROMACS Task New Low de-duplicate code in densorder and hydorder 05/16/2017 11:29 AM
2180 Support Platforms Feature Fix uploaded Low releng matrices would work better with a hint for execution 05/19/2017 01:02 AM
2133 GROMACS Task New Low gmx traj needs reform 03/07/2017 02:02 PM
2118 GROMACS Feature New Low More verbose comments requested in header of gmx distance -oxyz 02/08/2017 05:46 AM
2101 GROMACS Feature New Low warninp could print the offending line, as well as its number 01/20/2017 03:06 PM
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
2084 GROMACS Task New Low MPI and stderr/log output 11/28/2016 06:37 PM
2069 GROMACS Task New Low Simple thread-parallelism inside routines 11/09/2016 06:06 PM
2056 GROMACS Feature New Low rename "gmx select" 10/03/2016 08:24 PM
2055 GROMACS Task New Low Wiki registration is broken 01/20/2017 11:31 AM
1994 GROMACS Feature New Low explore using JIT for CUDA 07/11/2016 10:20 PM GROMACS - future
1985 GROMACS Bug Fix uploaded Low CUDA build system refactoring awaiting review 12/20/2019 12:07 PM GROMACS - 2021
1966 GROMACS Feature New Low Hydrogen mass repartiniong 05/25/2016 06:04 PM GROMACS - future
1953 GROMACS Feature New Low use more regular polymorphism for GPU code 05/06/2016 10:06 PM GROMACS - future
1948 GROMACS Feature New Low add warning when non-identical GPUs are used 06/12/2017 08:45 PM
1907 GROMACS Task Accepted Low keeping compile- and run-time CPU/arch detection consistent 08/01/2016 10:09 PM
1902 GROMACS Feature Accepted Low Add grompp check that non-excluded atoms are not too close to each other in the starting structure 02/15/2016 01:34 PM
1879 GROMACS Task In Progress Low make the GROMACS OpenCL kernel work on Gallium 11/30/2018 05:46 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
1827 GROMACS Bug New Low cmake multi-configuration generator support partly broken 12/11/2017 05:20 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
1715 GROMACS Feature New Low improve cycle counting GPU sharing and multi-sim 08/03/2016 12:32 PM GROMACS - future
1688 GROMACS Feature New Low g_cluster "middle" is not exactly the same as the definition in the cited paper 04/01/2015 05:53 AM
1602 GROMACS Feature New Low gmx order S per slice along all 3 axes 09/22/2014 07:25 AM
1568 GROMACS Bug New Low inconsistent/incorrect threading checks and reporting in mdrun 05/25/2016 02:01 AM
1530 GROMACS Task New Low Offer binary downloads 06/29/2014 02:58 PM
1476 GROMACS Bug New Low Odd behavior with verlet-buffer-drift 05/25/2016 01:45 AM GROMACS - future
1206 TNG trajectory library Feature New Low XTC Compression 10/25/2013 03:43 PM TNG trajectory library - version 2
1165 GROMACS Feature Accepted Low Multi-SIMD binaries 12/20/2019 12:00 PM GROMACS - future
1120 GROMACS Feature New Low Make build work with multi-cofiguration generators 06/03/2014 03:04 PM GROMACS - future
1104 GROMACS Feature New Low Implement dihedral restraints 02/06/2013 07:04 PM GROMACS - future
1026 GROMACS Feature New Low request for gen_vel to work with multiple temperature coupling groups at different temperatures 11/17/2016 04:39 PM
837 Support Platforms Task Resolved Low Consider subproject organization of the Gromacs project 07/14/2014 12:07 PM
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
3305 GROMACS Bug New Normal Case gives FPE with Debug build when GPU update is enabled 01/17/2020 04:52 PM
3301 GROMACS Bug New Normal pdb2gmx adding hydrogen 01/15/2020 10:17 PM
3300 GROMACS Task New Normal Abandon docs/OpenCLTODOList.txt? 01/15/2020 02:46 PM
3298 GROMACS Feature New Normal start early PP work for first dimension of halo exchange 01/14/2020 03:44 PM
3297 GROMACS Task Accepted Normal Require gcc > 5 01/15/2020 05:58 PM GROMACS - 2021-infrastructure-stable
3292 GROMACS Bug Feedback wanted Normal task assignment report missing GPU update 01/13/2020 03:30 PM GROMACS - 2020.1
3290 GROMACS Task New Normal Require CMake >= 3.12 01/17/2020 10:29 AM GROMACS - 2021-refactoring
3287 GROMACS Task New Normal Deprecate make_ndx, use select instead 01/09/2020 03:18 PM
3285 GROMACS Feature New Normal Run simulations from the same tpr file with different random seeds 01/13/2020 04:31 PM GROMACS - 2021
3283 GROMACS Feature New Normal Support for the string method with swarms of trajectories in GROMACS 01/08/2020 05:25 PM GROMACS - 2021
3281 GROMACS Bug New Normal Test data directory GMX_RELEASE_ASSERT triggers 01/06/2020 08:07 PM
3279 GROMACS Task New Normal Provide more advice for building client software 01/02/2020 01:04 PM
3277 GROMACS Feature New Normal Allow testing feature that is partly implemented 12/31/2019 12:44 PM GROMACS - 2021
3274 GROMACS Bug New Normal Remove ARM NEON SIMD 12/28/2019 07:53 AM GROMACS - 2021-infrastructure-stable
3273 GROMACS Bug New Normal gmxapi setup.py complains too much 12/27/2019 06:42 PM GROMACS - 2021-infrastructure-stable
3271 GROMACS Task New Normal Adopt PEP-518 for Python package build system configuration. 12/27/2019 03:07 PM GROMACS - 2021-infrastructure-stable
3268 GROMACS Task New Normal add more Intel driver recommendations 12/26/2019 04:39 PM
3267 GROMACS Task New Normal Document tools 12/26/2019 03:20 PM GROMACS - future
3258 GROMACS Feature New Normal Enable free energy perturbation with GPU update 12/19/2019 05:14 PM
3256 GROMACS Task New Normal Remove -nsteps option from mdrun 12/19/2019 12:12 PM
3255 GROMACS Task New Normal Move benchmarking options from mdrun to a dedicated tool 12/19/2019 01:21 PM
3254 GROMACS Task New Normal Remove support for generation of virtual sites to replace aromatic rings in standard residues 12/19/2019 12:13 PM
3252 GROMACS Task New Normal Remove support for 32 bit architectures 01/09/2020 02:03 PM
3243 GROMACS Bug Feedback wanted Normal Convert GROMACS 1 OpenMP thread per rank fatal error into a warning 12/27/2019 10:31 AM
3242 GROMACS Feature New Normal Please do not remove the -nsteps flag 01/13/2020 05:40 PM
3240 GROMACS Bug New Normal segv with GPU DD direct communication with GPU update and -dlb off 01/15/2020 06:16 PM
3239 GROMACS Bug New Normal GPU DD direct communication with GPU update error with RF 12/14/2019 05:15 PM
3233 GROMACS Bug New Normal clang-format incorrectly aligning altered function arguments 12/13/2019 12:41 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
3227 GROMACS Bug New Normal solvate does not check return status of gmx_file_rename 12/04/2019 01:43 PM
3224 GROMACS Task New Normal add regression test case large enough to miscalculated GPU grid launch cases 12/20/2019 01:18 PM GROMACS - 2021
3223 GROMACS Bug New Normal unit test failures give verify -1 12/02/2019 11:58 AM
3220 GROMACS Task New Normal change rolling pruning scheduling with GPU update 12/27/2019 04:11 PM GROMACS - 2020.1
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
3212 GROMACS Task New Normal Update regression tests for new kernel flavours 11/21/2019 11:50 AM
3209 GROMACS Bug New Normal Interactive molecular dynamics with VMD becomes stuttering after reconnecting 11/19/2019 11:36 AM
3201 GROMACS Task In Progress Normal Convert mdp parameters to key value tree 11/06/2019 06:06 PM
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
3194 GROMACS Task New Normal consider passing GPU dependency list to both dependency producers and consumers 11/01/2019 07:10 PM
3187 GROMACS Task New Normal Template updated PME kernels using threads per atom 10/30/2019 11:33 AM
3186 GROMACS Task In Progress Normal Update Constant/Variable naming in the PME GPU kernels. 10/30/2019 11:23 AM
3185 GROMACS Task New Normal Update PME CUDA kernels to allow a different number of threads per atom in the gather and spread kernels. 10/30/2019 11:18 AM
3183 GROMACS Task Accepted Normal enable bonded interactions on GPU 12/20/2019 08:32 AM GROMACS - 2021-infrastructure-stable
3181 GROMACS Task New Normal consolidate task assignment and workload data initialization 10/28/2019 02:53 PM
3177 GROMACS Feature New Normal Spack package management support 11/06/2019 06:37 PM
3171 GROMACS Task New Normal schedule CPU H2D force contribution in separate stream 12/20/2019 08:33 AM GROMACS - 2021-infrastructure-stable
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
3162 GROMACS Feature New Normal Add virtual site support to GPU version of update-constraints. 10/21/2019 03:59 PM
3152 GROMACS Feature New Normal Infrastructure and patterns for expressing public interfaces 01/09/2020 05:19 PM GROMACS - 2021-infrastructure-stable
3138 GROMACS Feature New Normal Improve ensemble support in Context specification. 10/15/2019 03:56 PM
3135 GROMACS Feature New Normal Make GPU traits ino opaque types 10/14/2019 10:24 AM
3132 GROMACS Task New Normal gmxapi testing support tools 10/31/2019 03:35 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
3126 GROMACS Feature New Normal State propagator GPU data manager 10/09/2019 02:42 PM
3125 GROMACS Bug New Normal OpenCL on Volta and Turing borken 12/27/2019 04:19 PM GROMACS - 2020.1
3124 GROMACS Bug New Normal significant performance loss due to DLB auto-off when PP/PME load >1 12/27/2019 04:20 PM GROMACS - 2021
3123 GROMACS Task New Normal address sanitizer coverage of parallelization code-paths 10/05/2019 12:32 AM
3119 GROMACS Task New Normal clang-tidy coverage of parallelizaton codepaths 12/27/2019 04:20 PM GROMACS - 2021
3115 GROMACS Feature New Normal Device stream manager 10/04/2019 09:00 AM
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
3092 GROMACS Task New Normal implement better receiver ready / notify in halo exchange 12/27/2019 04:21 PM GROMACS - 2021
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
3078 GROMACS Task New Normal Allow MD modules to register energy output fields themselves 09/06/2019 11:36 AM
3077 GROMACS Task Feedback wanted Normal PME/PP GPU Comms unique pointer deletion causes seg fault when CUDA calls exist in destructor 11/01/2019 06:56 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
3068 GROMACS Bug New Normal Misleading warning on rerun 08/26/2019 03:44 PM
3064 GROMACS Task New Normal add test for perturbed bonded forces 12/27/2019 04:22 PM GROMACS - 2021
3062 GROMACS Task New Normal add twin cut-off mdrun test 12/27/2019 04:22 PM GROMACS - 2021
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
3052 GROMACS Feature New Normal GPU virial reduction/calculation 08/01/2019 05:26 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
3047 GROMACS Task Feedback wanted Normal Set required versions for GROMACS 2021 01/16/2020 01:45 PM
3042 GROMACS Bug New Normal core dump error in grompp command 10/09/2019 07:30 PM
3041 GROMACS Task New Normal Remove workaround for gcc bug 58265 01/14/2020 12:29 PM
3040 GROMACS Task New Normal Refactor Restraint module 07/18/2019 03:59 PM
3037 GROMACS Task New Normal add missing cylcle counters related to buffer ops/reduction launches 12/27/2019 04:29 PM GROMACS - 2021
3033 GROMACS Task In Progress Normal Clean up and modernize googletest bundling and usage 01/16/2020 04:50 PM GROMACS - 2021-refactoring
3032 GROMACS Feature Feedback wanted Normal Clean up dev-manual structure 12/11/2019 11:27 AM GROMACS - 2021-infrastructure-stable
3031 GROMACS Task New Normal evaluate the impact of particle order on PME 12/27/2019 04:29 PM GROMACS - 2021
3030 GROMACS Feature New Normal RST style guidelines 07/09/2019 03:38 PM
3028 GROMACS Bug Feedback wanted Normal install fail on Centos 6 07/15/2019 12:32 PM
3026 GROMACS Task New Normal add flags for GPU force buffer op / reduction activation 12/27/2019 04:29 PM GROMACS - 2021
3021 GROMACS Feature Feedback wanted Normal Completion of docs for GPU developments 12/27/2019 04:07 PM GROMACS - 2020.1
3017 GROMACS Bug New Normal ddBalanceRegionHandler triggers need fixing 12/27/2019 04:30 PM GROMACS - 2021
3016 GROMACS Task New Normal intermittent failure of essentialdynamics test 07/18/2019 05:23 PM
3015 GROMACS Task New Normal Create central log handle for calls to gmx_fatal 09/06/2019 02:34 PM GROMACS - 2021-infrastructure-stable
3014 GROMACS Task In Progress Normal gmxapi example Python scripts 01/03/2020 11:00 AM GROMACS - 2021-infrastructure-stable
3013 GROMACS Task New Normal Extend logging levels in MDLogger 09/06/2019 02:34 PM GROMACS - 2021-infrastructure-stable
3010 GROMACS Task In Progress Normal upgrade OpenCL stack on bs-gpu01 12/20/2019 08:25 AM GROMACS - 2021-infrastructure-stable
3008 GROMACS Task New Normal verify block size choice of CUDA bonded kernel 12/27/2019 04:30 PM GROMACS - 2021
3005 GROMACS Task New Normal Move logging in gmx preprocess to MDLogger 06/26/2019 10:01 AM
3004 GROMACS Task New Normal Move trajectory analysis logging to MDLogger 06/26/2019 09:59 AM
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
3002 GROMACS Task New Normal consider splitting bonded work into local/nonlocal 06/25/2019 04:06 PM
3001 GROMACS Task New Normal explore simplifying virial and shift force reduction 12/27/2019 04:30 PM GROMACS - 2021
3000 GROMACS Bug New Normal CMake "webpage" target does not fail when it should 06/25/2019 02:43 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
2998 GROMACS Task In Progress Normal Update Python detection 12/02/2019 09:58 AM GROMACS - 2021-infrastructure-stable
2997 GROMACS Task New Normal improve performance of alchemical free energy calculations 12/27/2019 04:31 PM GROMACS - 2021
2994 GROMACS Feature New Normal Data flow topology in gmxapi 2020 12/11/2019 11:33 AM GROMACS - 2021-infrastructure-stable
2992 GROMACS Task New Normal Split hw_opt in const user options and dynamic settings 12/27/2019 04:31 PM GROMACS - future
2987 GROMACS Bug New Normal assess the bonded GPU task assignment default 12/20/2019 01:06 PM GROMACS - 2021
2983 GROMACS Task New Normal better suited data-types for bonded GPU kernels 07/11/2019 04:32 PM
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
2977 GROMACS Feature New Normal print DD load balancing improvement 06/13/2019 10:56 AM
2976 GROMACS Task New Normal Basic math for Multidimensional arrays 12/27/2019 04:37 PM GROMACS - 2021
2975 GROMACS Feature New Normal LJ PME calculations on GPUs 06/12/2019 01:17 PM
2974 GROMACS Bug New Normal position-restraints regressiontest fails on intel GPU with OpenCL 12/27/2019 04:38 PM GROMACS - 2020.1
2967 GROMACS Feature New Normal GPU reallocateDeviceBuffer improvements 12/02/2019 09:54 AM GROMACS - 2021-infrastructure-stable
2965 GROMACS Task New Normal Performance of GPU direct communications 12/27/2019 04:38 PM GROMACS - 2021
2961 GROMACS Feature New Normal How should Python package find GROMACS resources under various circumstances? 12/09/2019 10:47 AM
2958 GROMACS Bug New Normal Compiling master (to become 2020) using CUDA 9.0 12/27/2019 04:27 PM GROMACS - 2020.1
2956 GROMACS Feature New Normal SAXS resolution 05/17/2019 09:58 AM
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