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Rename and expose "generic" GPU memory transfer functions
2017-11-15
Aleksei Iupinov
Rename and expose "generic" GPU memory transfer functions
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2017-11-10
Mark Abraham
Import cmake Modules/FindCUDA.cmake
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2017-11-09
Aleksei Iupinov
Rename synchronous GPU transfer functions to match...
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2017-11-09
Mark Abraham
Prepared t_mdatoms for using vector
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2017-11-09
Mark Abraham
Introduce HostAllocationPolicy
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2017-11-09
Roland Schulz
ICC should use ZMM if code anyhow uses ZMM
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2017-11-07
Mark Abraham
Reform gmx_pme_pp alloc and use vector
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2017-11-07
Mark Abraham
Introduce gmxopencl.h
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2017-11-07
Mark Abraham
Test clang on ARM in nightly matrix
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2017-11-07
Szilárd Páll
Add wallcycle timer for the PME GPU F reduction
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2017-11-07
Szilárd Páll
Split off nbnxn GPU timing and staging reduction
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2017-11-07
Mark Abraham
Improve PME includes
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2017-11-07
Szilárd Páll
Deduplicate CUDA and OpenCL timer struct
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2017-11-06
David van der Spoel
Fixed check for water in gen_vsite.cpp
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2017-11-03
Mark Abraham
Merge "Merge branch release-2016"
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2017-11-02
David van der Spoel
New mdp input for electric fields.
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2017-11-02
Aleksei Iupinov
Replace math.h by cmath includes in cpp files
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2017-11-02
Mark Abraham
Merge branch release-2016
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2017-11-01
Paul Bauer
Small change to LaTeX manual generation
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2017-11-01
Mark Abraham
Fix thread-MPI rank choice for orientation restraints
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2017-11-01
Aleksei Iupinov
Remove unused PME GPU declarations
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2017-11-01
Aleksei Iupinov
Move pme_gpu_finish_computation() documentation to...
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2017-11-01
Paul Bauer
Fixing missing references in web documentation
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2017-11-01
Aleksei Iupinov
Fix erroneous PME GPU "step" namings
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2017-11-01
Mark Abraham
Improve handling of GPU IDs
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2017-11-01
Aleksei Iupinov
Simplify PME GPU synchronization code
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2017-10-31
Aleksei Iupinov
Reuse epbcXY logic
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2017-10-31
Szilárd Páll
Fix nstlist increase warning print
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2017-10-31
Szilárd Páll
Check CUDA available/compiled code compatibility
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2017-10-30
Aleksei Iupinov
Fix reference mode build unused function warnings
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2017-10-30
Berk Hess
Remove unused sign parameter from dih_angle()
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2017-10-30
Roland Schulz
ArrayRef: Replace fromVector with subArray
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2017-10-30
David van der Spoel
Added option -water tips3p to pdb2gmx.
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2017-10-30
Aleksei Iupinov
Bring PME GPU/CUDA internal structure names to CamelCase
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2017-10-27
Mark Abraham
Fix hw detection more
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2017-10-26
Mark Abraham
New quote
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2017-10-20
Mark Abraham
Clarify docs for Fmax in EM
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2017-10-20
Mark Abraham
Merge branch release-2016
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2017-10-20
Berk Hess
Fix warning for confout with periodic molecules
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2017-10-16
Mark Abraham
Merge branch release-2016
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2017-10-15
Berk Hess
Improve vsite parallel checking
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2017-10-13
Aleksei Iupinov
Relax PME spline computation tolerance in double precision...
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2017-10-13
Mark Abraham
Update tests for C++11 compiler and standard library
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2017-10-13
Roland Schulz
Specialize ArrayRef for SimdReal
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2017-10-11
Mark Abraham
Introduced header for communication to/from PME ranks
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2017-10-11
Aleksei Iupinov
Fix clang warnings for PME CUDA kernels
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2017-10-11
Aleksei Iupinov
Relax PME solving test complex grid tolerance
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2017-10-11
Mark Abraham
Cleaned up ewaldcoeff for PME-only ranks
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2017-10-11
Aleksei Iupinov
PME solving - CUDA kernel + unit tests
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2017-10-11
Paul Bauer
Change to modules for build of web documentation
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2017-10-11
Aleksei Iupinov
PME force gathering - CUDA kernel + unit tests
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2017-10-11
Aleksei Iupinov
PME spline+spread CUDA kernel and unit tests
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2017-10-11
Mark Abraham
Use clang-5 in Jenkins
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2017-10-11
Berk Hess
Disable ARM Neon native rsqrt iteration
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2017-10-09
Aleksei Iupinov
PME GPU/CUDA data framework.
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2017-10-07
Mark Abraham
Tell cppcheck that .cpp and .cu files are c++
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2017-10-07
Roland Schulz
Refactor load+SimdLoad*ProxyInternal to reduce duplication
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2017-10-06
Berk Hess
Add SIMD intrinsics version of simple update
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2017-10-06
Berk Hess
Improve PaddedRVecVector resizing
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2017-10-06
Aleksei Iupinov
Add timing accumulation capability into GpuRegionTimer
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2017-10-05
Berk Hess
Make SIMD ambiguous test work with float/double only
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2017-10-05
Szilárd Páll
Fix pair list array assertion
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2017-10-05
Szilárd Páll
Avoid -Wmissing-prototypes warnings in clang CUDA builds
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2017-10-05
Roland Schulz
Fix that exp(load(x)) is ambiguous
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2017-10-04
Mark Abraham
Enable group-scheme SIMD with GMX_SIMD=AVX2_128
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2017-10-04
Aleksei Iupinov
Add GpuRegionTimer class
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2017-10-03
Mark Abraham
Introduce and use AlignedAllocationPolicy
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2017-10-02
Berk Hess
Remove hybrid gpu+cpu nonbonded mode
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2017-09-26
Aleksei Iupinov
Move CUDA texture setup code from NB CUDA module to...
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2017-09-17
Mark Abraham
Merge branch release-2016
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2017-09-15
Berk Hess
Remove nb-parameters from t_forcerec
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2017-09-15
Mark Abraham
Express intent of matrix release build types explicitly
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2017-09-15
Mark Abraham
Bumped patch version for next release
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2017-09-15
Mark Abraham
Version 2016.4
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2017-09-14
Aleksei Iupinov
Fix non-SIMD build failing
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2017-09-14
Szilárd Páll
CUDA 9/Volta support for the pruning kernel
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2017-09-14
Mark Abraham
Form taskassignment module
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2017-09-14
Mark Abraham
Fix compat module definition
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2017-09-12
Erik Lindahl
Improve accuracy of SIMD exp for small args
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2017-09-12
Mark Abraham
Merge branch release-2016
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2017-09-12
Berk Hess
Do not pass state to init_replica_exchange
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2017-09-11
Szilárd Páll
NVIDIA Volta performance tweaks
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2017-09-11
Berk Hess
Fix PBC bugs in the swap code
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2017-09-07
Mark Abraham
Introduce type-safe GPU emulation variables
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2017-09-07
Roland Schulz
Add isIntegralConstant type trait
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2017-09-07
Mark Abraham
Enable group-scheme SIMD kernels on recent AVX extensions
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2017-09-06
Roland Schulz
PME-gather: Use templated functor instead of preprocessor
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2017-09-05
Christoph Junghans
Supported quiet trajectory-handling I/O
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2017-09-05
Mark Abraham
Fixes for Solaris
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2017-09-05
Mark Abraham
Fix use of GPU information for thread-MPI setup
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2017-09-04
Berk Hess
Fix two nbnxn search indexing bugs
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2017-09-04
Roland Schulz
Fix accuracy for cvtDouble2Float/cprod
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2017-09-04
Berk Hess
Consolidate architecture booleans
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2017-09-03
Mark Abraham
Fix compiler flags for using MKL
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2017-09-03
Mark Abraham
Merge branch release-5-1 into release-2016
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2017-08-25
Mark Abraham
Fix flat-bottomed position restraints with multiple...
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2017-08-22
Mark Abraham
Run GPU detection even for mdrun -nb cpu
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2017-08-22
Mark Abraham
Fixed thread-MPI with non-default -npme
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2017-08-22
Mark Abraham
Fix missing declaration of GMX_UNUSED_VALUE
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2017-08-22
Aleksei Iupinov
Separate PME spread and gather wallcycle counters
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