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# Project Tracker Status Priority Subject Assignee Updated Target version
3231 GROMACS Bug New Normal simulationWorkload incorrect for some of the propagators 12/09/2019 07:13 PM
2990 GROMACS Bug New Normal ARM neon SIMD4 error 12/09/2019 02:21 PM GROMACS - 2020-rc1
2927 GROMACS Bug Feedback wanted Low CMake 3.14.1 fails to properly run gmxDetectCpu.make 12/09/2019 01:18 PM GROMACS - 2019.5
2961 GROMACS Feature New Normal How should Python package find GROMACS resources under various circumstances? 12/09/2019 10:47 AM
3225 GROMACS Bug Fix uploaded Normal gmx angle tool erroneously calculate torsion angles (dihedrals) near 180 degrees boundary 12/08/2019 12:57 AM GROMACS - 2019.5
3205 GROMACS Task Fix uploaded High address Debian experimental issues 12/07/2019 01:55 AM GROMACS - 2020-rc1
3229 GROMACS Task New Normal Move checkpointing to the beginning of the MD step 12/04/2019 07:41 PM GROMACS - 2021-infrastructure-stable
2974 GROMACS Bug New Normal position-restraints regressiontest fails on intel GPU with OpenCL 12/04/2019 06:18 PM GROMACS - 2019.5
2699 GROMACS Task New Normal Test POWER9 12/04/2019 03:29 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
2756 GROMACS Task In Progress Normal gmxapi integration testing 12/03/2019 06:20 PM GROMACS - 2020-rc1
3093 GROMACS Task In Progress High rework GPU direct halo-exchange related force reduction complexities 12/02/2019 02:17 PM GROMACS - 2020-rc1
2706 GROMACS Task Accepted Normal Rework classic QM/MM interface 12/02/2019 01:45 PM GROMACS - 2021-infrastructure-stable
2795 GROMACS Task New Normal Incorporate regressiontests into core gromacs 12/02/2019 01:44 PM GROMACS - 2021-infrastructure-stable
2481 GROMACS Task New Low Update gmx report-methods to write more method information 12/02/2019 01:22 PM GROMACS - 2021-infrastructure-stable
3183 GROMACS Task Accepted Normal enable bonded interactions on GPU 12/02/2019 01:14 PM GROMACS - 2020-rc1
3017 GROMACS Bug New Normal ddBalanceRegionHandler triggers need fixing 12/02/2019 01:13 PM GROMACS - 2020-rc1
3125 GROMACS Bug New Normal OpenCL on Volta and Turing borken 12/02/2019 01:13 PM GROMACS - 2020-rc1
2958 GROMACS Bug New Normal Compiling master (to become 2020) using CUDA 9.0 12/02/2019 01:12 PM GROMACS - 2020-rc1
2817 GROMACS Feature In Progress High GPU X/F buffer ops 12/02/2019 12:09 PM GROMACS - 2020-rc1
3029 GROMACS Feature In Progress High GPU force buffer ops + reduction 12/02/2019 12:09 PM GROMACS - 2020-rc1
3142 GROMACS Feature In Progress High centralize and clarify GPU force buffer clearing 12/02/2019 12:09 PM GROMACS - 2021-infrastructure-stable
3223 GROMACS Bug New Normal unit test failures give verify -1 12/02/2019 11:58 AM
2891 GROMACS Feature New High PME/PP GPU communications 12/02/2019 09:59 AM
2998 GROMACS Task In Progress Normal Update Python detection 12/02/2019 09:58 AM GROMACS - 2021-infrastructure-stable
2967 GROMACS Feature New Normal GPU reallocateDeviceBuffer improvements 12/02/2019 09:54 AM GROMACS - 2021-infrastructure-stable
3224 GROMACS Task New Normal add regression test case large enough to miscalculated GPU grid launch cases 11/29/2019 07:24 PM GROMACS - 2020
3222 GROMACS Bug New Normal editconf change the name of carbon atoms 11/29/2019 05:51 PM
3221 GROMACS Task New High fix the x D2H overlap limitation with GPU update 11/29/2019 01:31 PM GROMACS - 2020-rc1
3220 GROMACS Task New Normal change rolling pruning scheduling with GPU update 11/29/2019 01:25 PM GROMACS - 2020-rc1
3219 GROMACS Bug New Normal MANPATH setting is fragile 11/29/2019 12:44 PM
3171 GROMACS Task New Normal schedule CPU H2D force contribution in separate stream 11/29/2019 12:14 AM GROMACS - 2020-rc1
3037 GROMACS Task New Normal add missing cylcle counters related to buffer ops/reduction launches 11/27/2019 03:33 PM GROMACS - 2020-rc1
3206 GROMACS Bug New Normal 2 not-critical bugs in analyse tool 11/27/2019 12:27 AM GROMACS - 2019.5
3207 GROMACS Task New Normal Add cycle counting to StatePropagatorDataGpu 11/25/2019 04:39 PM GROMACS - 2020-rc1
3214 GROMACS Bug New Normal Out-of-bounds, overflow and incorrect outputs in gmx spatial 11/25/2019 04:11 PM
3208 GROMACS Task New High improve PP-PME tuning 11/22/2019 03:13 PM GROMACS - 2020
2965 GROMACS Task New Normal Performance of GPU direct communications 11/22/2019 12:39 PM GROMACS - 2020
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
3210 GROMACS Bug New Normal rerun does not reproduce dVcoul/dl 11/20/2019 04:52 PM
2896 GROMACS Feature In Progress Normal Python packaging 11/20/2019 04:37 PM GROMACS - 2020
3209 GROMACS Bug New Normal Interactive molecular dynamics with VMD becomes stuttering after reconnecting 11/19/2019 11:36 AM
3124 GROMACS Bug New Normal significant performance loss due to DLB auto-off when PP/PME load >1 11/18/2019 09:37 PM GROMACS - 2020
3168 GROMACS Feature New Normal GPU update release notes 11/14/2019 06:03 PM GROMACS - 2020-rc1
3202 GROMACS Bug New Low gmx solvate fails to overwrite topology file 11/13/2019 02:44 PM
2985 GROMACS Feature New Normal Python package documentation 11/08/2019 08:55 PM GROMACS - 2020
3177 GROMACS Feature New Normal Spack package management support 11/06/2019 06:37 PM
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
3188 GROMACS Task New Normal re-enalble parallel spline calculation for #threads/atoms > 4 11/03/2019 09:18 PM GROMACS - 2020
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
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
3021 GROMACS Feature Feedback wanted Normal Completion of docs for GPU developments 11/01/2019 06:29 PM GROMACS - 2020
3132 GROMACS Task New Normal gmxapi testing support tools 10/31/2019 03:35 PM
2792 GROMACS Task New High Improvement of PME gather and spread CUDA kernels 10/30/2019 01:29 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
2126 GROMACS Feature New Normal implement native CUDA support in CMake 10/29/2019 09:03 PM
3010 GROMACS Task In Progress Normal upgrade OpenCL stack on bs-gpu01 10/29/2019 05:41 PM GROMACS - 2020-rc1
2675 GROMACS Task In Progress Normal bonded CUDA offload task 10/29/2019 03:11 PM GROMACS - 2020
3181 GROMACS Task New Normal consolidate task assignment and workload data initialization 10/28/2019 02:53 PM
2915 GROMACS Feature New High GPU direct communications 10/24/2019 10:59 AM
3170 GROMACS Task New Low investigate GPU f buffer ops use cases 10/22/2019 12:14 AM GROMACS - 2020
2987 GROMACS Bug New Normal assess the bonded GPU task assignment default 10/21/2019 04:15 PM GROMACS - 2020
3162 GROMACS Feature New Normal Add virtual site support to GPU version of update-constraints. 10/21/2019 03:59 PM
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
3161 GROMACS Bug New Normal mdrun-test hangs with -ntmpi2 10/17/2019 05:34 PM GROMACS - 2020
2890 GROMACS Feature New High GPU Halo Exchange 10/17/2019 02:00 PM GROMACS - 2020
3154 GROMACS Task New Low Update use of Python subprocess for >=3.5 10/17/2019 01:46 PM
3152 GROMACS Feature New Low Infrastructure and patterns for expressing public interfaces 10/17/2019 10:40 AM GROMACS - 2021-infrastructure-stable
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
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
3082 GROMACS Task New High move launch/synchronization points to clarify task dependencies 10/11/2019 05:53 PM GROMACS - 2020
3042 GROMACS Bug New Normal core dump error in grompp command 10/09/2019 07:30 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
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 10/04/2019 12:17 PM GROMACS - 2020
3115 GROMACS Feature New Normal Device stream manager 10/04/2019 09:00 AM
1852 GROMACS Task New Normal Remove group scheme 09/27/2019 03:13 PM GROMACS - future
3086 GROMACS Bug New Normal gmxapi fails with MPI build of GROMACS 2020 09/25/2019 04:18 PM
2934 GROMACS Feature New Normal GPU X Buffer ops 09/24/2019 06:07 PM GROMACS - 2020
3101 GROMACS Bug Blocked, need info Normal detect compilation failed 09/24/2019 05:26 PM
2992 GROMACS Task New Normal Split hw_opt in const user options and dynamic settings 09/24/2019 03:23 PM GROMACS - 2020
2947 GROMACS Task Accepted Normal make an end to end test for membed 09/24/2019 03:22 PM GROMACS - future
3104 GROMACS Task New Normal implement GPU DD cycle counting 09/24/2019 03:19 PM GROMACS - 2020
3105 GROMACS Task New Normal implement GPU PME/PP comm cycle counting 09/24/2019 03:19 PM GROMACS - 2020
3092 GROMACS Task New Normal implement better receiver ready / notify in halo exchange 09/18/2019 02:47 AM GROMACS - 2020
3088 GROMACS Bug New Normal Reference to theory needed for cylindrical pull geometry 09/13/2019 11:26 AM
3083 GROMACS Bug New Normal Listed forces tests failing on ICC19 with AVX2_256 nightly build 09/10/2019 11:56 AM
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
3013 GROMACS Task New Normal Extend logging levels in MDLogger 09/06/2019 02:34 PM GROMACS - 2021-infrastructure-stable
3015 GROMACS Task New Normal Create central log handle for calls to gmx_fatal 09/06/2019 02:34 PM GROMACS - 2021-infrastructure-stable
3078 GROMACS Task New Normal Allow MD modules to register energy output fields themselves 09/06/2019 11:36 AM
3075 GROMACS Bug New Normal Frozen atoms are moving 09/04/2019 08:00 PM
3058 GROMACS Bug Feedback wanted Normal Error when using a large PME grid on a GPU 09/04/2019 07:26 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
2053 GROMACS Task New Normal refine notation in GPU code 09/04/2019 01:47 PM GROMACS - 2020
687 Support Platforms Feature New Normal Add content on the front page 09/02/2019 01:08 PM
988 GROMACS Task New Normal Definition of "public API" 08/28/2019 02:50 PM GROMACS - future
742 GROMACS Feature New Normal Enhancing the performance of the free energy code 08/26/2019 04:55 PM GROMACS - future
1665 GROMACS Feature New Normal improve free energy non-bonded kernel performance 08/26/2019 03:47 PM GROMACS - future
3068 GROMACS Bug New Normal Misleading warning on rerun 08/26/2019 03:44 PM
3047 GROMACS Task New Normal Set required versions for GROMACS 2021 08/24/2019 05:25 PM GROMACS - 2021-infrastructure-stable
3033 GROMACS Task In Progress Normal Clean up and modernize googletest bundling and usage 08/24/2019 05:23 PM GROMACS - 2021-infrastructure-stable
2905 GROMACS Task New Normal Add a Jenkins configuration with std library assert 08/24/2019 05:22 PM
3064 GROMACS Task New Normal add test for perturbed bonded forces 08/22/2019 06:34 PM GROMACS - 2020
3055 GROMACS Bug Feedback wanted Normal Error in gmx xpm2ps 08/22/2019 03:27 PM
3031 GROMACS Task New Normal evaluate the impact of particle order on PME 08/21/2019 06:08 PM GROMACS - 2020
3062 GROMACS Task New Normal add twin cut-off mdrun test 08/19/2019 06:21 PM GROMACS - 2020
3020 GROMACS Feature New Low modernize DeviceBuffer and GPU memory management 08/13/2019 06:01 PM
2976 GROMACS Task New Normal Basic math for Multidimensional arrays 08/04/2019 09:44 PM GROMACS - 2020
2107 GROMACS Task Accepted High Change to clang-format 08/02/2019 07:30 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
3026 GROMACS Task New Normal add flags for GPU force buffer op / reduction activation 08/01/2019 04:46 PM GROMACS - 2020
2341 GROMACS Task New Low assess the state of building and using GROMACS on Windows 07/29/2019 11:09 PM GROMACS - future
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
3041 GROMACS Task New Normal Remove workaround for gcc bug 58265 07/23/2019 12:27 PM
3045 GROMACS Feature New Low Option to remove v-sites in trjconv? 07/19/2019 04:42 PM
3016 GROMACS Task New Normal intermittent failure of essentialdynamics test 07/18/2019 05:23 PM
3040 GROMACS Task New Normal Refactor Restraint module 07/18/2019 03:59 PM
2907 GROMACS Bug New Normal Gromacs autocompletion appears to be broken with ZSH 07/16/2019 04:46 AM
1925 GROMACS Task In Progress Normal remove concept of unilateral global communication 07/15/2019 06:42 PM GROMACS - 2020
3028 GROMACS Bug Feedback wanted Normal install fail on Centos 6 07/15/2019 12:32 PM
2983 GROMACS Task New Normal better suited data-types for bonded GPU kernels 07/11/2019 04:32 PM
3032 GROMACS Feature New Normal Clean up dev-manual structure 07/11/2019 11:48 AM GROMACS - 2020
3030 GROMACS Feature New Normal RST style guidelines 07/09/2019 03:38 PM
2949 GROMACS Bug New Normal cmake fails when building mdrun only 07/08/2019 10:04 AM
2615 GROMACS Feature Accepted Normal Switch to Python3 07/05/2019 02:57 PM GROMACS - 2020
2762 GROMACS Bug Blocked, need info Normal incorrect results with Ubuntu 18.04 / glibc 2.27 (?) and >20 threads 07/01/2019 11:26 PM
3014 GROMACS Task New Normal gmxapi example Python scripts 06/28/2019 11:07 AM GROMACS - 2020
3008 GROMACS Task New Normal verify block size choice of CUDA bonded kernel 06/26/2019 08:38 PM GROMACS - 2020
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 06/25/2019 04:03 PM GROMACS - 2020
3000 GROMACS Bug New Normal CMake "webpage" target does not fail when it should 06/25/2019 02:43 PM
2997 GROMACS Task New Normal improve performance of alchemical free energy calculations 06/24/2019 03:07 PM GROMACS - 2020
2994 GROMACS Feature New Normal Data flow topology in gmxapi 2020 06/24/2019 01:53 PM GROMACS - 2020
2988 GROMACS Task In Progress Low clean up and refactor code to modern standards 06/20/2019 02:14 PM GROMACS - 2020
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
2975 GROMACS Feature New Normal LJ PME calculations on GPUs 06/12/2019 01:17 PM
2935 Support Platforms Bug New High redmine issue updates about gerrit uploads stopped working 06/11/2019 01:42 PM Support Platforms - current
2954 GROMACS Bug New Normal genion changes residue numbering 05/26/2019 12:08 AM
2957 GROMACS Feature New Normal add support for the Hygon Dhyana architecture 05/21/2019 01:00 PM GROMACS - 2020
2948 GROMACS Bug New Normal SIMD support detected as none on AMD R5 2500U 05/21/2019 12:58 PM
2956 GROMACS Feature New Normal SAXS resolution 05/17/2019 09:58 AM
2936 GROMACS Task New Normal introduce check that CPU-GPU transfers are made between arrays of compatible types 05/13/2019 09:23 AM GROMACS - 2020
2570 GROMACS Feature New Normal Better string formatting and printing 05/02/2019 12:20 PM
2375 GROMACS Task New Normal Clarify execution phases for MD simulation 04/30/2019 12:59 PM
2902 GROMACS Bug New Normal 2019.1 equilibration issue? (Intel 2018u3) 04/30/2019 08:17 AM
2931 GROMACS Feature New Normal Tables in Verlet kernels 04/29/2019 12:01 PM
2937 TNG trajectory library Bug New Normal tng_num_frames_get reports incorrect num frames 04/29/2019 11:30 AM
2930 GROMACS Feature New Normal Limited range for reference group detection in cylinder pulling 04/26/2019 05:17 PM
2933 GROMACS Task New Normal Convert walls to a ForceProvider 04/25/2019 02:43 PM
2928 GROMACS Feature New Normal Add ability to use expression "count of ATOM_EXPR" in selection statements. 04/16/2019 04:52 PM
2919 GROMACS Task New Normal C++ style guidelines for namespace use 04/15/2019 01:21 PM
2924 GROMACS Bug New Normal Failing version check when reading new tpr file with older gromacs version 04/12/2019 10:52 AM
2910 GROMACS Feature New Normal Mixed scaling for 1-4 interactions 04/10/2019 10:13 PM
2839 GROMACS Task New Normal make module and file naming consistent 04/09/2019 04:27 PM GROMACS - 2020
2897 GROMACS Bug New Normal rotation/flex2 can still fail on cpu-only run on OpenCL build 04/04/2019 06:24 PM
2909 GROMACS Task New Normal consider implementing mechanisms to ensure pair lists are not used past their max lifetime 04/03/2019 05:14 PM
2862 GROMACS Bug In Progress Normal Division by zero in restrained dihedrals 04/01/2019 11:53 AM GROMACS - 2020
2585 GROMACS Feature Resolved Normal Infrastructure supporting external API 03/31/2019 04:47 PM
2702 GROMACS Bug Accepted Normal PME gather reduction race in OpenCL (and CUDA) 03/28/2019 03:14 PM
2898 GROMACS Task New Low Naming common variables 03/26/2019 11:46 PM
2863 GROMACS Task New Normal improve PBC handling 03/11/2019 04:28 PM
2883 GROMACS Bug New Normal essentialdynamics fail with Intel MPI 03/08/2019 03:10 AM
2869 GROMACS Bug New Normal GPU detection error only issued as a note to the log 03/05/2019 04:09 PM
2870 GROMACS Bug New Normal GPU detection error message missing from the output 03/05/2019 03:55 PM
701 GROMACS Task New Normal Add symbol visibility macros 03/02/2019 01:46 AM GROMACS - future
1625 GROMACS Feature New Normal Gromacs Python API 03/02/2019 01:44 AM GROMACS - future
2068 GROMACS Feature New Normal Access to low level classes 03/02/2019 01:37 AM GROMACS - future
2586 GROMACS Feature Resolved Normal Versioned libgmxapi target for build, install, headers, docs 03/02/2019 01:32 AM
2698 GROMACS Task New Normal gmxapi documentation integration 03/02/2019 01:31 AM
2620 GROMACS Feature In Progress Normal MD signaling API 03/02/2019 01:24 AM
2873 GROMACS Bug New Normal Simple way to get last frame from trajectory 02/28/2019 11:14 PM
2872 GROMACS Bug New Normal gmx solvate and genion topology update 02/27/2019 10:18 AM
2111 GROMACS Feature In Progress Normal Implement Gaussian screening of electrostatics 02/23/2019 12:33 PM
2519 GROMACS Task New High Improve/remove PME OpenCL kernel barriers 02/15/2019 06:34 PM
1862 GROMACS Task New Normal Fully replace t_topology by gmx_mtop_t 02/13/2019 04:53 PM
2859 GROMACS Task Fix uploaded Normal Change ArrayRef iterator type from pointer to std::iterator 02/08/2019 11:00 PM
2860 GROMACS Feature New Normal Option for outputting min/max coordinates in gmx traj 02/08/2019 12:35 AM
2835 GROMACS Task New Normal Matrix class constraint to upper or lower triangle 02/07/2019 02:44 PM
2248 GROMACS Feature New Normal Label all SIMD functions as pure/nodiscard 02/04/2019 04:49 AM
2857 GROMACS Task New Normal Clarify recommended function specifies (constexpr, noexcept, pure) 02/04/2019 04:48 AM
2846 GROMACS Feature New Low Set rpath in FindLibStdCpp.cmake 02/02/2019 08:09 AM
2855 GROMACS Task New Normal Allow compiling GROMACS without C compiler 01/31/2019 08:44 PM
2390 GROMACS Bug Feedback wanted Normal GROMACS build system should check for valid nvcc flags before use 01/30/2019 06:16 PM GROMACS - 2020
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