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Second beta release of 2018
2017-12-11 Mark AbrahamSecond beta release of 2018
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2017-12-11 Erik LindahlRemove duplicated lines from OPLS ffbonded.itp
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2017-12-11 Roland SchulzReplace intrinsic with inline asm for AVX512 unit test
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2017-12-11 Erik LindahlDon't warn about NVML clocks that are at max
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2017-12-11 Berk HessAdd grompp note for PR pcouple + position restraints
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2017-12-10 Erik LindahlRevert "Disable default-on NVML support in CMake"
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2017-12-07 Erik LindahlAdded cool quote from Viveca's defense
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2017-12-07 Roland SchulzFix AWH test accuracy
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2017-12-07 Berk HessChoose faster nbnxn SIMD kernels on AMD Zen
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2017-12-07 Roland SchulzFix exp test for ICC in double
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2017-12-07 Roland SchulzFix RelWithAssert with ICC
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2017-12-07 Aleksei IupinovRelaxed precision in spline interpolation tests
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2017-12-06 Szilárd PállImplement alternating GPU wait
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2017-12-05 Aleksei IupinovDo not accept unsupported combination "-pme cpu -pmefft...
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2017-12-05 Roland SchulzFix ArrayRef<SimdDInt32> for SSE/AVX128
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2017-12-05 Mark AbrahamUpdate testing to include cmake 3.10.0
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2017-12-05 Magnus LundborgSIMD accelerated Urey-Bradley
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2017-12-05 Berk HessFix DD exact continuation bug
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2017-12-04 Mark AbrahamFix free_gpu
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2017-12-04 Mark AbrahamMerge branch release-2016 into release-2018
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2017-12-04 Berk HessUpdate mdrun signal help text
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2017-12-04 Berk HessOnly stop at nstlist steps with -reprod
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2017-12-04 Erik LindahlFix compilation issues for AVX-512
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2017-11-28 Mark AbrahamGROMACS 2018 first beta release
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2017-11-28 Berk HessRefactor nbnxn exclusion setting
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2017-11-28 Erik LindahlImprove status messages for SIMD checks
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2017-11-27 Szilárd PállTime FFT/gather in mixed mode
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2017-11-27 Aleksei IupinovDisable failing separate PME rank tests
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2017-11-27 Paul BauerAdd GPU task information to user-guide
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2017-11-24 Aleksei IupinovEnable separate PME GPU rank
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2017-11-24 Aleksei IupinovActivate mixed mode of PME on GPU
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2017-11-24 Szilárd PállAdd GPU sharing post-submit config
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2017-11-24 Mark AbrahamUpdate developer guide
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2017-11-24 Mark AbrahamActivate PME on GPUs
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2017-11-24 Aleksei IupinovRemove outdated (already implemented) pinning TODO
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2017-11-24 Mark AbrahamAdd PME integration test
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2017-11-24 Mark AbrahamExtend task assignment code
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2017-11-24 Aleksei IupinovMention gmx_install_headers() in the developer manual
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2017-11-24 Aleksei IupinovMake FFT real-space grid use CUDA pinning for mixed...
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2017-11-24 Aleksei IupinovPin coordinates, forces and charges for PME on GPU
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2017-11-22 Pascal MerzProof of concept: Physical validation suite
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2017-11-21 Erik LindahlSeparate SIMD flag detection from management
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2017-11-21 Mark AbrahamSupport pinning in HostAllocator
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2017-11-21 Viveca LindahlAdd force correlation to AWH module
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2017-11-21 Paul BauerFirst general additions to the documentation
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2017-11-19 Viveca LindahlAdd AWH section to manual.
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2017-11-19 Viveca LindahlAdd AWH biasing module + tests
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2017-11-17 Mark AbrahamUse HostAllocationPolicy for chargeA
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2017-11-17 Mark AbrahamAdd checking function for whether a buffer is pinned
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2017-11-17 Mark AbrahamImprove handling of PME GPU force buffer
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2017-11-15 Aleksei IupinovRename and expose "generic" GPU memory transfer functions
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2017-11-10 Mark AbrahamImport cmake Modules/FindCUDA.cmake
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2017-11-09 Aleksei IupinovRename synchronous GPU transfer functions to match...
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2017-11-09 Mark AbrahamPrepared t_mdatoms for using vector
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2017-11-09 Mark AbrahamIntroduce HostAllocationPolicy
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2017-11-09 Roland SchulzICC should use ZMM if code anyhow uses ZMM
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2017-11-07 Mark AbrahamReform gmx_pme_pp alloc and use vector
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2017-11-07 Mark AbrahamIntroduce gmxopencl.h
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2017-11-07 Mark AbrahamTest clang on ARM in nightly matrix
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2017-11-07 Szilárd PállAdd wallcycle timer for the PME GPU F reduction
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2017-11-07 Szilárd PállSplit off nbnxn GPU timing and staging reduction
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2017-11-07 Mark AbrahamImprove PME includes
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2017-11-07 Szilárd PállDeduplicate CUDA and OpenCL timer struct
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2017-11-06 David van der SpoelFixed check for water in gen_vsite.cpp
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2017-11-03 Mark AbrahamMerge "Merge branch release-2016"
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2017-11-02 David van der SpoelNew mdp input for electric fields.
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2017-11-02 Aleksei IupinovReplace math.h by cmath includes in cpp files
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2017-11-02 Mark AbrahamMerge branch release-2016
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2017-11-01 Paul BauerSmall change to LaTeX manual generation
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2017-11-01 Mark AbrahamFix thread-MPI rank choice for orientation restraints
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2017-11-01 Aleksei IupinovRemove unused PME GPU declarations
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2017-11-01 Aleksei IupinovMove pme_gpu_finish_computation() documentation to...
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2017-11-01 Paul BauerFixing missing references in web documentation
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2017-11-01 Aleksei IupinovFix erroneous PME GPU "step" namings
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2017-11-01 Mark AbrahamImprove handling of GPU IDs
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2017-11-01 Aleksei IupinovSimplify PME GPU synchronization code
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2017-10-31 Aleksei IupinovReuse epbcXY logic
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2017-10-31 Szilárd PállFix nstlist increase warning print
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2017-10-31 Szilárd PállCheck CUDA available/compiled code compatibility
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2017-10-30 Aleksei IupinovFix reference mode build unused function warnings
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2017-10-30 Berk HessRemove unused sign parameter from dih_angle()
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2017-10-30 Roland SchulzArrayRef: Replace fromVector with subArray
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2017-10-30 David van der SpoelAdded option -water tips3p to pdb2gmx.
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2017-10-30 Aleksei IupinovBring PME GPU/CUDA internal structure names to CamelCase
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2017-10-27 Mark AbrahamFix hw detection more
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2017-10-26 Mark AbrahamNew quote
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2017-10-20 Mark AbrahamClarify docs for Fmax in EM
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2017-10-20 Mark AbrahamMerge branch release-2016
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2017-10-20 Berk HessFix warning for confout with periodic molecules
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2017-10-16 Mark AbrahamMerge branch release-2016
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2017-10-15 Berk HessImprove vsite parallel checking
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2017-10-13 Aleksei IupinovRelax PME spline computation tolerance in double precision...
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2017-10-13 Mark AbrahamUpdate tests for C++11 compiler and standard library
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2017-10-13 Roland SchulzSpecialize ArrayRef for SimdReal
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2017-10-11 Mark AbrahamIntroduced header for communication to/from PME ranks
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2017-10-11 Aleksei IupinovFix clang warnings for PME CUDA kernels
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2017-10-11 Aleksei IupinovRelax PME solving test complex grid tolerance
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2017-10-11 Mark AbrahamCleaned up ewaldcoeff for PME-only ranks
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2017-10-11 Aleksei IupinovPME solving - CUDA kernel + unit tests
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2017-10-11 Paul BauerChange to modules for build of web documentation
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The ultimate molecular dynamics simulation package