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Implement alternating GPU wait
2017-12-06
Szilárd Páll
Implement alternating GPU wait
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2017-12-05
Aleksei Iupinov
Do not accept unsupported combination "-pme cpu -pmefft...
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2017-12-05
Roland Schulz
Fix ArrayRef<SimdDInt32> for SSE/AVX128
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2017-12-05
Mark Abraham
Update testing to include cmake 3.10.0
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2017-12-05
Magnus Lundborg
SIMD accelerated Urey-Bradley
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2017-12-05
Berk Hess
Fix DD exact continuation bug
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2017-12-04
Mark Abraham
Fix free_gpu
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2017-12-04
Mark Abraham
Merge branch release-2016 into release-2018
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2017-12-04
Berk Hess
Update mdrun signal help text
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2017-12-04
Berk Hess
Only stop at nstlist steps with -reprod
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2017-12-04
Erik Lindahl
Fix compilation issues for AVX-512
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2017-11-28
Mark Abraham
GROMACS 2018 first beta release
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2017-11-28
Berk Hess
Refactor nbnxn exclusion setting
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2017-11-28
Erik Lindahl
Improve status messages for SIMD checks
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2017-11-27
Szilárd Páll
Time FFT/gather in mixed mode
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2017-11-27
Aleksei Iupinov
Disable failing separate PME rank tests
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2017-11-27
Paul Bauer
Add GPU task information to user-guide
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2017-11-24
Aleksei Iupinov
Enable separate PME GPU rank
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2017-11-24
Aleksei Iupinov
Activate mixed mode of PME on GPU
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2017-11-24
Szilárd Páll
Add GPU sharing post-submit config
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2017-11-24
Mark Abraham
Update developer guide
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2017-11-24
Mark Abraham
Activate PME on GPUs
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2017-11-24
Aleksei Iupinov
Remove outdated (already implemented) pinning TODO
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2017-11-24
Mark Abraham
Add PME integration test
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2017-11-24
Mark Abraham
Extend task assignment code
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2017-11-24
Aleksei Iupinov
Mention gmx_install_headers() in the developer manual
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2017-11-24
Aleksei Iupinov
Make FFT real-space grid use CUDA pinning for mixed...
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2017-11-24
Aleksei Iupinov
Pin coordinates, forces and charges for PME on GPU
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2017-11-22
Pascal Merz
Proof of concept: Physical validation suite
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2017-11-21
Erik Lindahl
Separate SIMD flag detection from management
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2017-11-21
Mark Abraham
Support pinning in HostAllocator
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2017-11-21
Viveca Lindahl
Add force correlation to AWH module
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2017-11-21
Paul Bauer
First general additions to the documentation
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2017-11-19
Viveca Lindahl
Add AWH section to manual.
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2017-11-19
Viveca Lindahl
Add AWH biasing module + tests
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2017-11-17
Mark Abraham
Use HostAllocationPolicy for chargeA
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2017-11-17
Mark Abraham
Add checking function for whether a buffer is pinned
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2017-11-17
Mark Abraham
Improve handling of PME GPU force buffer
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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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