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# Project Tracker Status Priority Subject Assignee Updated Target version
2392GROMACSBugNewNormalmdp field 'define' does not correctly handle inputs that used to workMark Abraham01/23/2018 11:56 AMGROMACS - 2018.1
2391GROMACSTaskAcceptedNormalTPI statusBerk Hess01/23/2018 12:08 PMGROMACS - 2019
2390GROMACSBugNewNormalolder GROMACS can't build with CUDA 9.001/23/2018 02:47 PM
2389GROMACSBugNewNormalTest don't build with external libxml2 version 6Mark Abraham01/19/2018 09:23 PMGROMACS - 2018.1
2388GROMACSBugNewNormalSMT info AMD Zen lacking with native hardware detection01/20/2018 02:10 AM
2385GROMACSBugResolvedNormalPME mixed mode produces incorrect results with box scalingAleksei Iupinov01/17/2018 09:18 PMGROMACS - 2018.1
2383GROMACSTaskNewNormalAdd JSON interface to write and read filesPaul Bauer01/16/2018 02:01 PMGROMACS - future
2382GROMACSTaskNewNormalSimplify Doxygen guidelines01/13/2018 12:40 AM
2381GROMACSBugResolvedNormalCOMM removal requested for part of the system works on the whole systemBerk Hess01/18/2018 02:45 PMGROMACS - 2018.1
2380GROMACSBugNewLowcycle counter issues with separate PME rank + GPUs01/16/2018 10:21 PM
2379GROMACSTaskNewNormalcheck leftover FIXMEs in r201801/17/2018 11:59 PM
2378GROMACSBugResolvedLowGPU profiler state not reset on PME ranksSzilárd Páll01/12/2018 05:03 PMGROMACS - 2018.1
2377GROMACSBugResolvedNormalUseless spam of "No option -multi"01/17/2018 02:56 PMGROMACS - 2018.1
2376GROMACSTaskNewNormalmax_mpi_ranks has wrong name01/11/2018 08:31 PM
2375GROMACSTaskNewNormalClarify execution phases for MD simulation01/08/2018 04:12 PM
2374GROMACSBugNewNormalGPU detection claims fallback despite this clashing with command line user request01/05/2018 09:22 PM
2373GROMACSBugNewLowgmx -nice can't work01/04/2018 11:17 AM
2371GROMACSTaskNewNormalmtop searching needs reconsideration01/04/2018 11:54 AMGROMACS - future
2370GROMACSBugResolvedNormalpdb2gmx does not report why chains of residues are teminated01/10/2018 12:39 PM
2368GROMACSTaskNewNormalupdate implementation of gmx msd12/26/2017 02:00 PM
2367GROMACSTaskNewNormalconstruct pbc_simd less often12/26/2017 01:53 PMGROMACS - 2019
2362TNG trajectory libraryBugNewNormaltng_*_of_particle_nr_get() functions return wrong result for structures with multiple molecule types12/21/2017 11:51 AM
2360GROMACSBugNewLowerror at counter reset with PME-only rank01/05/2018 12:43 PMGROMACS - future
2359GROMACSTaskFix uploadedNormalr2018 docs tweaks/corrections necessary01/17/2018 04:13 PMGROMACS - 2018.1
2355GROMACSTaskNewNormalupdate bundled googletestMark Abraham01/07/2018 10:32 PMGROMACS - 2019
2354GROMACSFeatureNewNormaldevelop configuration file support for control of task layout12/21/2017 01:14 PMGROMACS - 2019
2353GROMACSTaskNewNormalimprove on relative tolerance for constructing tables12/19/2017 08:07 AMGROMACS - 2019
2351GROMACSTaskNewNormalAvoid the SIMD module depending on non-trivial parts of Gromacs12/14/2017 02:47 AMGROMACS - future
2344GROMACSTaskNewNormalAgree on standards for different types of output and log files12/12/2017 02:39 PMGROMACS - 2019
2341GROMACSTaskNewLowassess the state of building and using GROMACS on Windows12/19/2017 03:27 AMGROMACS - 2019
2310GROMACSFeatureAcceptedNormalLet mdrun dump coordinates with non-finite energy12/26/2017 06:12 AMGROMACS - 2019
2309GROMACSFeatureNewNormalImplement MiMiC QM/MM workflow in the GROMACS coreViacheslav Bolnykh01/05/2018 07:09 PMGROMACS - 2019
2308GROMACSFeatureNewNormalImplement QM/MM updates in GROMACS preprocessorViacheslav Bolnykh01/05/2018 06:19 PMGROMACS - 2019
2307GROMACSFeatureNewNormalImplememnt the QM/MM functionality in GROMACSViacheslav Bolnykh11/28/2017 05:56 PMGROMACS - 2019
2304GROMACSTaskNewNormalDocument and propose tracking mdrun heuristics 01/08/2018 11:41 PMGROMACS - 2019
2297GROMACSTaskNewNormalTransfer prallelisation information from old webpage to new onePaul Bauer11/16/2017 09:54 AM
2294GROMACSTaskNewNormalRequire identical hardware on nodes on parallel runs11/19/2017 08:54 PM
2293GROMACSBugNewLowlibraries target naming in cmake12/12/2017 02:47 PMGROMACS - 2019
2289GROMACSFeatureNewNormalgmx spatial add ability to perform over multiple reference structures11/08/2017 12:31 AM
2288GROMACSFeatureAcceptedLowgmx msd doesn't optimally handle missing input trajectory frames11/10/2017 11:03 AM
2284GROMACSTaskNewLowHwloc test unstable on Jetson TK112/11/2017 12:37 PM
2283GROMACSFeatureNewNormalForce distribution analysisBernd Doser10/27/2017 11:44 AM
2282GROMACSFeatureNewNormalDensity map toolsetChristian Blau11/08/2017 03:47 PMGROMACS - future
2281GROMACSTaskIn ProgressNormalRepresent data on regularly spaced N-dimensional grids.Christian Blau11/14/2017 03:56 PMGROMACS - 2019
2269GROMACSFeatureNewLowsupport some latest-1 versions in Jenkins testing10/11/2017 01:46 PM
2259GROMACSFeatureResolvedNormalclang CUDA compilationSzilárd Páll11/19/2017 08:56 PM
2255GROMACSBugNewNormalnstlist override stopped affecting the input parameter listing12/17/2017 08:05 AM
2254GROMACSFeatureNewNormalGPU extensions for Google Tests09/19/2017 05:01 PM
2252GROMACSBugNewLowMemory allocation failures with large page sizes during PME tuning12/14/2017 04:27 AM
2251TNG trajectory libraryBugNewNormalgit release tag for 1.8.0 missing on githubMagnus Lundborg09/15/2017 11:15 PM
2250TNG trajectory libraryBugNewNormaltng_io-configVersion.cmake: has no versionMagnus Lundborg10/23/2017 01:22 PM
2248GROMACSFeatureNewNormalLabel all SIMD functions as pure/nodiscard11/12/2017 07:31 PM
2241GROMACSBugNewLowrefdata can segfault when reading09/07/2017 11:57 AM
2240GROMACSTaskAcceptedLowGPU emulation mode support for PME missing09/16/2017 10:02 PM
2239GROMACSFeatureNewNormalsplit libgromacs into base and full12/30/2017 11:58 PM
2238GROMACSTaskIn ProgressNormalGPU emulation mode support for rolling pruning missingBerk Hess12/21/2017 03:21 PM
2233GROMACSBugNewNormalreplica exchange and -append bugged?08/25/2017 10:57 AM
2232GROMACSBugNewNormalpdb2gmx can't form special bonds with terminal patched atoms12/03/2017 01:35 PM
2231GROMACSBugNewNormalconvert-tpr aborts when saving subset of the system01/12/2018 03:52 PM
2229GROMACSFeatureNewHighFull Object Oriented Modularization of GROMACS MDRUN CodebaseMark Abraham08/11/2017 04:49 PMGROMACS - future
2226GROMACSFeatureNewNormalHarmonise commands for exit in make_ndx and distance08/04/2017 12:24 PM
2224GROMACSFeatureNewNormalProposed feature: conditional stopVedran Miletic08/02/2017 10:05 PMGROMACS - 2019
2221GROMACSTaskNewNormalAvoid preprocessor for SIMD functions08/03/2017 06:55 PM
2220GROMACSFeatureNewNormalreport relevant env var behaviour to console07/31/2017 09:40 PM
2218GROMACSFeatureFeedback wantedNormalA tiny feature: damping for umbrella pull08/16/2017 07:20 PM
2217GROMACSBugNewLowGPU emulation and separate PME ranks doesn't work properly12/12/2017 11:50 AM
2216GROMACSTaskNewNormalGROMACS SIMD acceleration: generation 3Erik Lindahl07/17/2017 06:57 PMGROMACS - future
2211GROMACSBugNewLowgmx writes normal output to stderr 07/05/2017 04:20 PMGROMACS - future
2208GROMACSBugNewNormalcuFFT linking06/30/2017 01:58 PM
2207GROMACSFeatureNewNormalsolvent excluded volume of large molecule with periodic boundary condition 06/16/2017 10:37 AM
2196GROMACSBugBlocked, need infoNormalUnexpected behavior of gmx insert-molecules with -ip option.Abhishek Acharya01/23/2018 01:30 PMGROMACS - 2016.5
2194GROMACSFeatureAcceptedLowxvg output requested as an output option in place of xpm files05/31/2017 04:26 PM
2192GROMACSBugAcceptedLowgrompp should read floats (e.g charge) from data files to double, to avoid accumulating round-off errorBerk Hess06/27/2017 11:10 PMGROMACS - 2019
2188TNG trajectory libraryFeatureResolvedHighMasses missing from TNG specificationMagnus Lundborg06/13/2017 05:08 PM
2186GROMACSFeatureNewLowPotential change for logical improvements: move control of constraints purely to the .mdpMichael Shirts05/27/2017 10:17 PMGROMACS - future
2185GROMACSTaskNewNormaladd docs on MPI + CUDA w/wo MPS05/24/2017 05:17 PM
2182GROMACSTaskNewLowde-duplicate code in densorder and hydorder05/16/2017 11:29 AM
2180Support PlatformsFeatureFix uploadedLowreleng matrices would work better with a hint for execution05/19/2017 01:02 AM
2178GROMACSTaskNewNormalMove checks for specific warnings to source repo05/12/2017 03:57 PM
2175GROMACSTaskNewNormalimprove clang static analyzer docs further01/04/2018 04:13 PMGROMACS - future
2169GROMACSTaskNewNormalremove 'continuation' mdp option05/15/2017 10:42 AMGROMACS - 2019
2168GROMACSTaskFeedback wantedNormalDesign for multiple comparisons against same test reference data05/08/2017 02:45 PMGROMACS - future
2166GROMACSTaskAcceptedNormalgmx trjconv functionality should check for mismatch between the tpr and the trajectory05/05/2017 04:32 PM
2161GROMACSTaskNewNormalupdate the way testing matrices are specifiedMark Abraham01/04/2018 04:18 PMGROMACS - 2019
2158GROMACSTaskNewNormalconsider adding post-submit test that runs PME with 2xNN kernels04/19/2017 08:04 PM
2149Support PlatformsBugNewNormalgerrit server excessive CPU usage04/05/2017 07:25 PM
2147GROMACSBugFeedback wantedNormalParrinello-Rahman barostat not properly working06/06/2017 07:53 AM
2146GROMACSTaskNewNormalsalvage documentation from old webpage12/12/2017 01:45 PMGROMACS - 2019
2141GROMACSBugFeedback wantedNormalEach new invocation of mdrun needs it's own setting to use MPI on 28 cores05/06/2017 08:03 AM
2139GROMACSFeatureNewNormalMore precise/explicit documentation conventions01/07/2018 11:54 PM
2137GROMACSFeatureNewNormalPreliminary refactoring of constraints and update machinery.Michael Shirts03/11/2017 08:32 AMGROMACS - future
2133GROMACSTaskNewLowgmx traj needs reform03/07/2017 02:02 PM
2132GROMACSFeatureNewNormalIntermediate code for xvg handling03/08/2017 05:12 PMGROMACS - future
2130GROMACSFeatureNewNormaln2t files are undocumentedMark Abraham01/23/2018 01:38 PMGROMACS - 2018.1
2128GROMACSFeatureNewNormaladd means to verify at build/run-time that source tarball is not tainted11/24/2017 07:39 PM
2126GROMACSFeatureNewNormalimplement native CUDA support in CMake02/17/2017 03:47 PM
2122GROMACSTaskNewLowStop using where()Mark Abraham12/11/2017 12:18 PMGROMACS - 2019
2118GROMACSFeatureNewLowMore verbose comments requested in header of gmx distance -oxyz02/08/2017 05:46 AM
2115GROMACSTaskNewNormaltrjconv does too many things, and combinations of them work poorly01/19/2018 04:48 PM
2113GROMACSBugNewNormalGoogle tests and execution order07/19/2017 09:17 AM
2112GROMACSBugNewNormalRerun tests with MSVC may expose existing bug02/15/2017 05:55 PM
2111GROMACSFeatureNewNormalImplement Gaussian screening of electrostatics12/28/2017 03:00 PM
2107GROMACSTaskNewLowChange to clang-format01/31/2017 01:03 AM
2101GROMACSFeatureNewLowwarninp could print the offending line, as well as its number01/20/2017 03:06 PM
2099Support PlatformsFeatureNewHighsharing accounts/credentials12/06/2017 08:11 PM
2097GROMACSFeatureNewLowMove output of dhdl file entirely to edr, rather than having a separate text dhdl file01/05/2017 05:21 PMGROMACS - future
2096Support PlatformsBugNewNormalRedmine internal error with special characters05/31/2017 08:48 PM
2094GROMACSBugNewNormalSolvation Consistency with MARTINI forcefield water across GROMACS versions with user-specified VDW size01/20/2017 04:56 PM
2092GROMACSTaskNewNormalTests running on GPU, and hardware assignment12/19/2017 05:27 PMGROMACS - future
2091GROMACSFeatureNewNormalCMake support for linking against libgromacs12/16/2016 05:50 PM
2090GROMACSFeatureNewNormalredirecting stdout or stderr for testingMark Abraham12/15/2016 03:15 AM
2089GROMACSTaskNewNormalEncourage code review01/10/2017 12:03 AM
2084GROMACSTaskNewLowMPI and stderr/log output11/28/2016 06:37 PM
2080GROMACSFeatureNewNormaladd grompp warning for suitableness for domain decomposition11/23/2016 03:03 PM
2075GROMACSBugAcceptedNormalICC17u1 on KNL fails ED regressiontest12/13/2017 08:19 AM
2072GROMACSFeatureNewLowtarget hardware description is silent about the resultMark Abraham04/23/2017 12:11 PMGROMACS - 2019
2071GROMACSTaskIn ProgressHighLow accuracy default settings yield incorrect liquid densitiesBerk Hess01/05/2018 03:32 PM
2070GROMACSFeatureNewNormalPhysical validation testingMichael Shirts11/28/2017 06:01 PMGROMACS - 2019
2069GROMACSTaskNewLowSimple thread-parallelism inside routines11/09/2016 06:06 PM
2068GROMACSFeatureNewNormalAccess to low level classes10/30/2016 03:13 PMGROMACS - future
2065GROMACSBugNewNormalthread-MPI internal errors05/31/2017 05:30 PM
2060GROMACSFeatureNewNormalConvert enum to enum class10/17/2016 05:27 PM
2059GROMACSTaskIn ProgressNormalSeparate different types of data in t_state05/10/2017 03:02 PMGROMACS - 2019
2056GROMACSFeatureNewLowrename "gmx select"10/03/2016 08:24 PM
2055GROMACSTaskNewLowWiki registration is broken01/20/2017 11:31 AM
2054GROMACSFeatureAcceptedNormalPME on GPUAleksei Iupinov12/19/2017 03:03 AMGROMACS - 2019
2053GROMACSTaskNewNormalrefine notation in GPU code12/18/2017 11:12 AMGROMACS - future
2052GROMACSBugNewLowtrjconv does not recognize periodic moleculesDavid van der Spoel01/12/2018 11:05 AM
2048GROMACSTaskNewNormalC++11: CUDA dependency on general headers09/07/2016 10:30 PM
2045GROMACSTaskNewNormalAPI design and language bindingsPeter Kasson03/13/2017 11:37 PM
2039GROMACSBugNewNormalmdrun -pinstride defaults are too confusing12/13/2017 04:14 AM
2035GROMACSTaskNewNormalA common trajectory analysis data exchange format03/15/2017 05:46 PMGROMACS - future
2034GROMACSFeatureNewNormalUnit tests for bonded forcesDavid van der Spoel06/27/2017 11:12 PMGROMACS - 2019
2030GROMACSTaskIn ProgressNormalmake OpenCL kernels work on Intel iGPUSzilárd Páll08/11/2016 11:29 AM
2020GROMACSBugNewNormalPossible issue with md-vv integratorMark Abraham03/11/2017 08:30 AM
2018GROMACSFeatureNewNormalPulling along a line between given points07/27/2016 09:59 AM
2017GROMACSTaskNewNormalModularize simulation option storage and reading from mdp filesChristian Blau03/15/2017 06:04 PMGROMACS - future
2015GROMACSFeatureNewNormalAuto recovery from dd communication error07/28/2016 03:17 PM
2010GROMACSTaskNewNormalUse size_t instead of int for indexing10/29/2016 05:41 PM
2009GROMACSTaskNewNormalimprove command-line reporting of useful things07/26/2016 12:54 PM
2005GROMACSFeatureNewNormalFull Correlation Analysis (FCA) as Trajectory Analysis ModuleChristian Blau03/15/2017 06:00 PMGROMACS - future
2004GROMACSBugResolvedLowparallelism selection code needs work12/13/2017 11:48 AM
2003GROMACSTaskNewNormalreconsider various simd flags07/07/2016 11:23 PM
2002GROMACSFeatureNewNormalextend cmake/gmxDetectTargetArchitecture.cmake for ARM and POWER07/07/2016 09:27 PM
2001GROMACSFeatureNewNormaladd MPI info to the mdrun log header07/06/2016 05:21 PM
1994GROMACSFeatureNewLowexplore using JIT for CUDA07/11/2016 10:20 PMGROMACS - future
1985GROMACSBugFix uploadedLowCUDA build system refactoring awaiting review12/20/2017 06:49 PMGROMACS - 2019
1977GROMACSBugFeedback wantedLowwarning: __WORDSIZE not defined12/13/2017 12:24 AM
1975GROMACSFeatureNewNormalgrompp should warn if .mdp define does nothing06/27/2017 11:32 PMGROMACS - future
1974GROMACSFeatureNewNormalReport atom numbers and types in the error message about missed parameters05/30/2016 09:24 AM
1973GROMACSTaskNewNormalOpenCL implementation wish list05/27/2016 03:42 PM
1972GROMACSFeatureNewNormalexternal potential modules for refinement against experimental data07/07/2016 04:25 PMGROMACS - future
1971GROMACSTaskNewNormalRemoving buggy features vs. keeping workflows 01/19/2018 01:36 PMGROMACS - future
1967Support PlatformsBugResolvedNormalDocumentation pages generated by Jenkins do not render properly08/27/2016 02:04 AM
1966GROMACSFeatureNewLowHydrogen mass repartiniong 05/25/2016 06:04 PMGROMACS - future
1964GROMACSFeatureAcceptedNormal"pull=no" should not produce warnings about "unknown" pull keywords05/20/2016 02:37 PM
1963GROMACSTaskNewLowcollect examples of systems where users tried to do something that performed badlyMark Abraham08/09/2016 07:30 AM
1953GROMACSFeatureNewLowuse more regular polymorphism for GPU code05/06/2016 10:06 PMGROMACS - future
1948GROMACSFeatureNewLowadd warning when non-identical GPUs are used06/12/2017 08:45 PM
1947GROMACSTaskNewNormalConsider fixing corner case in TinyXML2Mark Abraham04/19/2016 01:40 AM
1943GROMACSTaskResolvedLowmake sure releases are submitted early for Debian ExperimentalSzilárd Páll01/03/2018 04:46 PMGROMACS - 2019
1937GROMACSTaskNewLowstop supporting changing CUDA host compiler06/01/2016 02:24 PM
1936GROMACSTaskNewNormaltreat default-able mdp fields as strings04/02/2016 10:32 PMGROMACS - future
1934GROMACSBugNewNormalQMMM with ORCA: memory leaks, buffer overflows and much more07/10/2016 09:26 AM
1929GROMACSFeatureNewLowgmx solvate only updates topology when the solvent is "SOL"08/07/2016 03:58 PM
1925GROMACSTaskNewNormalremove concept of unilateral global communication05/27/2016 12:04 AMGROMACS - future
1919GROMACSBugAcceptedNormalstatic linking issues cause by hwloc support 06/27/2017 11:30 PMGROMACS - 2019
1907GROMACSTaskAcceptedLowkeeping compile- and run-time CPU/arch detection consistent08/01/2016 10:09 PM
1902GROMACSFeatureAcceptedLowAdd grompp check that non-excluded atoms are not too close to each other in the starting structure02/15/2016 01:34 PM
1900GROMACSFeatureNewNormalImplement some new errors in grompp06/22/2016 05:20 PM
1885GROMACSFeatureNewNormalDPD Thermostat01/26/2016 10:17 AM
1880GROMACSBugFeedback wantedNormalPP-PME load balancing issueBerk Hess12/21/2017 03:20 PMGROMACS - 2019
1879GROMACSTaskIn ProgressLowmake the GROMACS OpenCL kernel work on Gallium05/02/2016 12:55 AMGROMACS - future
1877GROMACSFeatureNewNormalSupport reading 3d-grid data from cryo-electron microscopy tomography and X-ray crystallographyChristian Blau12/11/2015 05:36 PMGROMACS - future
1876GROMACSTaskNewNormalReorganize vector input passed to core MD routines06/01/2016 01:59 PMGROMACS - future
1868GROMACSTaskNewNormalimplement mdrun -rerun better, simplifying do_mdMark Abraham06/27/2017 11:13 PMGROMACS - 2019
1867GROMACSFeatureNewNormalmake coupling implementations reversible12/02/2015 07:43 AM
1864GROMACSFeatureNewNormalwrite tng files with energiesMagnus Lundborg07/11/2016 08:00 PM
1862GROMACSTaskNewNormalFully replace t_topology by gmx_mtop_t09/29/2016 08:50 PM
1855GROMACSTaskNewNormalConvert preprocessor use so that symbols are always defined06/28/2016 02:17 PM
1854GROMACSFeatureNewNormalRemove all cyclic dependencies05/25/2017 08:34 AM
1852GROMACSTaskNewNormalRemove group scheme03/15/2017 06:09 PMGROMACS - future
1850GROMACSBugAcceptedNormaldata race in gmx_parallel_3dfft_initBerk Hess07/13/2017 08:53 PM
1849GROMACSFeatureNewNormalexpanded ensemble -- Adaptive Integration MethodChristopher Mirabzadeh07/11/2016 08:01 PM
1845GROMACSTaskNewLowconsider replacing FindOpenCL with the version provided by CMake10/22/2015 07:26 PMGROMACS - future
1843GROMACSBugIn ProgressNormalpbc=xy with 2 walls floating point exception with the verlet schemeBerk Hess10/31/2016 11:35 AM
1842GROMACSFeatureNewNormalReplace XML with JSON01/18/2018 05:12 PM
1839GROMACSBugAcceptedLowpdb2gmx: Failure to rename non-standard hydrogen atom names after generating missing hydrogens in pdb2gmx07/09/2016 07:27 PMGROMACS - future
1837GROMACSFeatureResolvedHighDesign of new table classesDavid van der Spoel10/20/2016 10:13 AM
1836Support PlatformsBugNewNormalSupport a way to retrigger part of matrix job07/22/2017 12:30 AM
1829GROMACSTaskNewNormalFuture of thread level parallelism11/18/2016 05:29 PM
1828GROMACSTaskNewNormalException handling in mdrun10/07/2015 11:36 AM
1827GROMACSBugNewLowcmake multi-configuration generator support partly broken12/11/2017 05:20 PMGROMACS - future
1826GROMACSTaskNewNormalinvestigate non-optimal results with CPU-GPU balancing on AMD09/16/2015 06:32 PM
1815Support PlatformsTaskIn ProgressNormalimplement and execute plan for new releng machinery10/15/2016 05:37 PM
1811GROMACSBugNewNormalExtrae build issues12/13/2017 03:43 AM
1793GROMACSTaskNewNormalcleanup of integration loopMark Abraham02/09/2017 06:02 PMGROMACS - future
1786GROMACSTaskNewNormalPython style standards in developer docsPeter Kasson07/30/2015 05:45 PM
1785GROMACSTaskNewLowno pV term written to energy file when pressure coupling is anisotropic07/26/2015 01:47 PMGROMACS - future
1782GROMACSFeatureNewHighOpenCL runtime/compiler version should be reported in the log...04/04/2016 07:41 PMGROMACS - future
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