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Update to TNG v 1.8.1
[alexxy/gromacs.git]
/
src
/
2017-11-08
Magnus Lundborg
Update to TNG v 1.8.1
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commitdiff
2017-11-07
Mark Abraham
Reform gmx_pme_pp alloc and use vector
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commitdiff
2017-11-07
Mark Abraham
Introduce gmxopencl.h
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commitdiff
2017-11-07
Szilárd Páll
Merge common nbnxn CUDA/OpenCL GPU wait code-paths
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commitdiff
2017-11-07
Szilárd Páll
Add wallcycle timer for the PME GPU F reduction
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commitdiff
2017-11-07
Szilárd Páll
Split off nbnxn GPU timing and staging reduction
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commitdiff
2017-11-07
Mark Abraham
Improve PME includes
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commitdiff
2017-11-07
Szilárd Páll
Deduplicate CUDA and OpenCL timer struct
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commitdiff
2017-11-06
David van der Spoel
Fixed check for water in gen_vsite.cpp
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commitdiff
2017-11-03
Mark Abraham
Merge "Merge branch release-2016"
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commitdiff
2017-11-02
Berk Hess
Fix Ekin at step 0 with COM removal
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commitdiff
2017-11-02
David van der Spoel
New mdp input for electric fields.
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commitdiff
2017-11-02
Aleksei Iupinov
Replace math.h by cmath includes in cpp files
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commitdiff
2017-11-02
Mark Abraham
Merge branch release-2016
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commitdiff
2017-11-02
Berk Hess
Add missing Ewald correction for pme-user
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commitdiff
2017-11-01
Mark Abraham
Fix thread-MPI rank choice for orientation restraints
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commitdiff
2017-11-01
Aleksei Iupinov
Remove unused PME GPU declarations
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commitdiff
2017-11-01
Aleksei Iupinov
Move pme_gpu_finish_computation() documentation to...
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commitdiff
2017-11-01
Aleksei Iupinov
Fix erroneous PME GPU "step" namings
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commitdiff
2017-11-01
Mark Abraham
Improve handling of GPU IDs
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commitdiff
2017-11-01
Aleksei Iupinov
Simplify PME GPU synchronization code
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commitdiff
2017-10-31
Aleksei Iupinov
Reuse epbcXY logic
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commitdiff
2017-10-31
Szilárd Páll
Fix nstlist increase warning print
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commitdiff
2017-10-31
Szilárd Páll
Check CUDA available/compiled code compatibility
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commitdiff
2017-10-31
Mark Abraham
Update treatment of GPU compatibility data structure
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commitdiff
2017-10-31
Szilárd Páll
Fix nstlist increase warning print
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commitdiff
2017-10-30
David van der Spoel
Fixed mdp output from electric field code.
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commitdiff
2017-10-30
Aleksei Iupinov
Fix reference mode build unused function warnings
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commitdiff
2017-10-30
Berk Hess
Remove unused sign parameter from dih_angle()
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commitdiff
2017-10-30
Roland Schulz
ArrayRef: Replace fromVector with subArray
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commitdiff
2017-10-30
David van der Spoel
Added option -water tips3p to pdb2gmx.
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commitdiff
2017-10-30
Aleksei Iupinov
Bring PME GPU/CUDA internal structure names to CamelCase
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commitdiff
2017-10-30
Mark Abraham
Fix and update hw_info
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commitdiff
2017-10-30
Aleksei Iupinov
Use new/delete for gmx_pme_t
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commitdiff
2017-10-30
Aleksei Iupinov
Simplify PME data handling in runner
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commitdiff
2017-10-29
Aleksei Iupinov
Make PME tuning logic more readable
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commitdiff
2017-10-27
Aleksei Iupinov
Remove unused PME grid dump debug functions
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commitdiff
2017-10-27
Mark Abraham
Fix hw detection more
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commitdiff
2017-10-27
Aleksei Iupinov
Replace a few asserts with GMX_ASSERT's
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commitdiff
2017-10-27
Aleksei Iupinov
Remove defunct PME initialization error code return
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commitdiff
2017-10-26
Szilárd Páll
Reorganize PME GPU launch
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commitdiff
2017-10-26
Mark Abraham
New quote
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commitdiff
2017-10-24
Berk Hess
Fix gmx check for tprs with different #atoms
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commitdiff
2017-10-24
Aleksei Iupinov
Remove duplicate/outdated function declaration
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commitdiff
2017-10-24
Aleksei Iupinov
Move commrec duty checking into simple getters
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commitdiff
2017-10-23
Aleksei Iupinov
Correct the page allocator description
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commitdiff
2017-10-23
Szilárd Páll
Eliminate some OCL/CUDA code code duplication
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commitdiff
2017-10-23
Berk Hess
Fix incorrect dV/dlambda for walls
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commitdiff
2017-10-23
David van der Spoel
Split off the NMR related analyses from gmx energy.
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commitdiff
2017-10-22
Aleksei Iupinov
Change PME GPU gather reduction argument from boolean...
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commitdiff
2017-10-21
Berk Hess
Merge "Merge branch release-2016"
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commitdiff
2017-10-21
Aleksei Iupinov
Add calls to the PME GPU stages
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commitdiff
2017-10-20
Mark Abraham
Merge branch release-2016
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commitdiff
2017-10-20
Berk Hess
Fix warning for confout with periodic molecules
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commitdiff
2017-10-19
Szilárd Páll
Remove unised OpenCL debugging helpers
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commitdiff
2017-10-18
Berk Hess
Made CUDA PME texture reference conditional
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commitdiff
2017-10-17
David van der Spoel
Fixed missing entries in nrnb arrays.
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commitdiff
2017-10-16
Mark Abraham
Merge branch release-2016
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commitdiff
2017-10-15
Berk Hess
Improve vsite parallel checking
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commitdiff
2017-10-13
Aleksei Iupinov
Relax PME spline computation tolerance in double precis...
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commitdiff
2017-10-13
Roland Schulz
Replace all ConstArrayRef with ArrayRef<const T>
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commitdiff
2017-10-13
Roland Schulz
Specialize ArrayRef for SimdReal
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commitdiff
2017-10-13
Magnus Lundborg
Do not include headers related to ObservablesHistory
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commitdiff
2017-10-13
Mark Abraham
Fix cpuinfo on clang + non-x86
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commitdiff
2017-10-12
Szilárd Páll
Remove the size_t from the PME gather CUDA kenels
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commitdiff
2017-10-12
Aleksei Iupinov
Remove useless extern CUDA texture reference declaratio...
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commitdiff
2017-10-12
Aleksei Iupinov
Revert "Drop NB_ from GMX_CUDA_NB_SINGLE_COMPILATION_UN...
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commitdiff
2017-10-12
Berk Hess
Simplify virial handling
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commitdiff
2017-10-11
Roland Schulz
Require template parameter for load function
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commitdiff
2017-10-11
Roland Schulz
Use tag for simdLoad
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commitdiff
2017-10-11
Mark Abraham
Introduced header for communication to/from PME ranks
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commitdiff
2017-10-11
Aleksei Iupinov
Fix clang warnings for PME CUDA kernels
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commitdiff
2017-10-11
Aleksei Iupinov
Relax PME solving test complex grid tolerance
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commitdiff
2017-10-11
Mark Abraham
Cleaned up ewaldcoeff for PME-only ranks
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commitdiff
2017-10-11
Aleksei Iupinov
CUDA 9/Volta support for PME
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commitdiff
2017-10-11
Aleksei Iupinov
PME solving - CUDA kernel + unit tests
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commitdiff
2017-10-11
Aleksei Iupinov
PME force gathering - CUDA kernel + unit tests
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commitdiff
2017-10-11
Aleksei Iupinov
Drop NB_ from GMX_CUDA_NB_SINGLE_COMPILATION_UNIT cmake...
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commitdiff
2017-10-11
Aleksei Iupinov
PME spline+spread CUDA kernel and unit tests
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commitdiff
2017-10-11
Berk Hess
Disable ARM Neon native rsqrt iteration
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commitdiff
2017-10-09
Aleksei Iupinov
Remove some unnecessary includes from PME
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commitdiff
2017-10-09
Aleksei Iupinov
PME GPU/CUDA data framework.
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commitdiff
2017-10-07
Roland Schulz
Refactor load+SimdLoad*ProxyInternal to reduce duplication
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commitdiff
2017-10-06
Berk Hess
Add acceleration correction VCM mode
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commitdiff
2017-10-06
Berk Hess
Fix max_size() in allocator.h
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commitdiff
2017-10-06
Berk Hess
Add SIMD intrinsics version of simple update
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commitdiff
2017-10-06
Berk Hess
Improve PaddedRVecVector resizing
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commitdiff
2017-10-06
Aleksei Iupinov
Add timing accumulation capability into GpuRegionTimer
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commitdiff
2017-10-05
Berk Hess
Make SIMD ambiguous test work with float/double only
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commitdiff
2017-10-05
Szilárd Páll
Refactor scaled box handling for PME/Ewald
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commitdiff
2017-10-05
Szilárd Páll
Fix pair list array assertion
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commitdiff
2017-10-05
Szilárd Páll
Avoid -Wmissing-prototypes warnings in clang CUDA builds
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commitdiff
2017-10-05
Roland Schulz
Make ConstArrayRef alias to ArrayRef<const T>
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commitdiff
2017-10-05
Mark Abraham
Continue removing -nb gpu_cpu
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commitdiff
2017-10-05
Roland Schulz
Fix that exp(load(x)) is ambiguous
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commitdiff
2017-10-04
Roland Schulz
Allow non-const access for const ArrayRef
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commitdiff
2017-10-04
Aleksei Iupinov
Remove GPU timing functions superseded by GpuRegionTimer
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commitdiff
2017-10-04
Berk Hess
Remove a force buffer argument from IForceProvider
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commitdiff
2017-10-04
Mark Abraham
Enable group-scheme SIMD with GMX_SIMD=AVX2_128
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commitdiff
2017-10-04
Aleksei Iupinov
Add GpuRegionTimer class
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commitdiff
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