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alexxy/gromacs.git
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 precis...
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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
Replace all ConstArrayRef with ArrayRef<const T>
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2017-10-13
Roland Schulz
Specialize ArrayRef for SimdReal
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2017-10-13
Magnus Lundborg
Do not include headers related to ObservablesHistory
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2017-10-13
Mark Abraham
Fix cpuinfo on clang + non-x86
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2017-10-12
Szilárd Páll
Remove the size_t from the PME gather CUDA kenels
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2017-10-12
Aleksei Iupinov
Remove useless extern CUDA texture reference declaratio...
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2017-10-12
Aleksei Iupinov
Revert "Drop NB_ from GMX_CUDA_NB_SINGLE_COMPILATION_UN...
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2017-10-12
Berk Hess
Simplify virial handling
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2017-10-11
Roland Schulz
Require template parameter for load function
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2017-10-11
Roland Schulz
Use tag for simdLoad
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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
CUDA 9/Volta support for PME
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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
Drop NB_ from GMX_CUDA_NB_SINGLE_COMPILATION_UNIT cmake...
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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
Remove some unnecessary includes from PME
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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 acceleration correction VCM mode
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2017-10-06
Berk Hess
Fix max_size() in allocator.h
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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
Refactor scaled box handling for PME/Ewald
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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
Make ConstArrayRef alias to ArrayRef<const T>
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2017-10-05
Mark Abraham
Continue removing -nb gpu_cpu
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2017-10-05
Roland Schulz
Fix that exp(load(x)) is ambiguous
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2017-10-04
Roland Schulz
Allow non-const access for const ArrayRef
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2017-10-04
Aleksei Iupinov
Remove GPU timing functions superseded by GpuRegionTimer
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2017-10-04
Berk Hess
Remove a force buffer argument from IForceProvider
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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
Szilárd Páll
Move Ewald splitting-related code to ewald-utils
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2017-10-03
Aleksei Iupinov
Bring CUDA texture getters documentation up-to-date
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2017-10-03
Aleksei Iupinov
Template/move CUDA texture cleanup code from NB CUDA...
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2017-10-03
Szilárd Páll
Enable compiling CUDA device code with clang
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2017-10-03
Berk Hess
Move calling of special force functions
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2017-10-03
Aleksei Iupinov
Add WinAPI page size query for allocator purposes
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2017-10-03
Magnus Lundborg
Write atom masses and partial charges to TNG
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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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2017-09-28
Szilárd Páll
Correct misplaced CUDA timing event record
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2017-09-28
tomaskubar
QM/MM: remove optimization and trans. state search
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2017-09-26
Aleksei Iupinov
Move CUDA texture setup code from NB CUDA module to...
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2017-09-26
Szilárd Páll
Rename GPU launch/wait cycle counters
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2017-09-25
Berk Hess
Put rerun state preparation in a function
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2017-09-25
Berk Hess
Set global state on master rank only
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2017-09-23
Berk Hess
Fix grompp with Andersen massive and no COM removal
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2017-09-22
Aleksei Iupinov
Template the CUDA texture setup code on raw value type T
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2017-09-21
Aleksei Iupinov
Eliminate unused Coulomb correction table size coulomb_...
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2017-09-21
Aleksei Iupinov
Eliminate duplicate CUDA texture setup code
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2017-09-21
Vedran Miletić
Document t_commrec struct
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2017-09-20
Berk Hess
Change nbnxn indexing to templates
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2017-09-19
Roland Schulz
ICC: Disable include path warning
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2017-09-19
Mark Abraham
Update testing matrices to test with (latest) icc-18
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2017-09-18
Aleksei Iupinov
Skip GPU reallocation of an empty non-local pairlist
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2017-09-18
Szilárd Páll
Minor refactoring of CUDA non-bonded kernels
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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
Berk Hess
Fix nbnxn SIMD 2xNN PME tabulated kernel
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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
Aleksei Iupinov
Prevent reference XML reader segfault on nullptr error...
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2017-09-12
Berk Hess
Fix exception in SIMD LJ PME solve
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2017-09-12
Berk Hess
Do not pass state to init_replica_exchange
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2017-09-12
Szilárd Páll
Merge branch 'release-2016'
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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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2017-09-09
Berk Hess
Avoid inf in SIMD double sqrt()
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2017-09-08
Roland Schulz
Fix compiler warning
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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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2017-09-07
Berk Hess
Fix FEP state with rerun
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2017-09-06
Mark Abraham
Prepare Verlet scheme later in runner
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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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